| 1 | # -*- coding: utf-8 -*- |
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| 2 | #GSASIIpwdGUI - powder data display routines |
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| 3 | ########### SVN repository information ################### |
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| 4 | # $Date: 2017-01-04 19:31:26 +0000 (Wed, 04 Jan 2017) $ |
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| 5 | # $Author: toby $ |
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| 6 | # $Revision: 2610 $ |
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| 7 | # $URL: trunk/GSASIIpwdGUI.py $ |
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| 8 | # $Id: GSASIIpwdGUI.py 2610 2017-01-04 19:31:26Z toby $ |
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| 9 | ########### SVN repository information ################### |
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| 10 | ''' |
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| 11 | *GSASIIpwdGUI: Powder Pattern GUI routines* |
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| 12 | ------------------------------------------- |
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| 13 | |
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| 14 | Used to define GUI controls for the routines that interact |
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| 15 | with the powder histogram (PWDR) data tree items. |
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| 16 | |
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| 17 | ''' |
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| 18 | import sys |
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| 19 | import os.path |
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| 20 | import wx |
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| 21 | import wx.grid as wg |
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| 22 | import wx.lib.scrolledpanel as wxscroll |
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| 23 | import numpy as np |
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| 24 | import numpy.ma as ma |
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| 25 | import math |
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| 26 | import copy |
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| 27 | import random as ran |
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| 28 | import cPickle |
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| 29 | import scipy.interpolate as si |
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| 30 | import GSASIIpath |
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| 31 | GSASIIpath.SetVersionNumber("$Revision: 2610 $") |
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| 32 | import GSASIImath as G2mth |
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| 33 | import GSASIIpwd as G2pwd |
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| 34 | import GSASIIIO as G2IO |
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| 35 | import GSASIIlattice as G2lat |
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| 36 | import GSASIIspc as G2spc |
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| 37 | import GSASIIindex as G2indx |
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| 38 | import GSASIIplot as G2plt |
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| 39 | import GSASIIgrid as G2gd |
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| 40 | import GSASIIctrls as G2G |
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| 41 | import GSASIIElemGUI as G2elemGUI |
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| 42 | import GSASIIElem as G2elem |
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| 43 | import GSASIIsasd as G2sasd |
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| 44 | VERY_LIGHT_GREY = wx.Colour(235,235,235) |
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| 45 | WACV = wx.ALIGN_CENTER_VERTICAL |
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| 46 | Pwr10 = unichr(0x0b9)+unichr(0x0b0) |
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| 47 | Pwr20 = unichr(0x0b2)+unichr(0x0b0) |
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| 48 | Pwrm1 = unichr(0x207b)+unichr(0x0b9) |
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| 49 | Pwrm2 = unichr(0x207b)+unichr(0x0b2) |
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| 50 | Pwrm4 = unichr(0x207b)+unichr(0x2074) #really -d but looks like -4 as a superscript |
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| 51 | # trig functions in degrees |
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| 52 | sind = lambda x: math.sin(x*math.pi/180.) |
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| 53 | tand = lambda x: math.tan(x*math.pi/180.) |
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| 54 | cosd = lambda x: math.cos(x*math.pi/180.) |
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| 55 | asind = lambda x: 180.*math.asin(x)/math.pi |
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| 56 | |
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| 57 | ################################################################################ |
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| 58 | ###### class definitions |
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| 59 | ################################################################################ |
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| 60 | |
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| 61 | class RDFDialog(wx.Dialog): |
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| 62 | def __init__(self,parent): |
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| 63 | wx.Dialog.__init__(self,parent,-1,'Background radial distribution function', |
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| 64 | pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE) |
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| 65 | self.panel = wx.Panel(self) #just a dummy - gets destroyed in Draw! |
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| 66 | self.result = {'UseObsCalc':True,'maxR':20.0,'Smooth':'linear'} |
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| 67 | |
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| 68 | self.Draw() |
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| 69 | |
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| 70 | def Draw(self): |
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| 71 | |
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| 72 | def OnUseOC(event): |
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| 73 | self.result['UseObsCalc'] = not self.result['UseObsCalc'] |
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| 74 | |
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| 75 | def OnSmCombo(event): |
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| 76 | self.result['Smooth'] = smCombo.GetValue() |
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| 77 | |
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| 78 | self.panel.Destroy() |
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| 79 | self.panel = wx.Panel(self) |
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| 80 | mainSizer = wx.BoxSizer(wx.VERTICAL) |
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| 81 | mainSizer.Add(wx.StaticText(self.panel,label='Background RDF controls:'),0,WACV) |
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| 82 | useOC = wx.CheckBox(self.panel,label=' Use obs - calc intensities?') |
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| 83 | useOC.SetValue(self.result['UseObsCalc']) |
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| 84 | useOC.Bind(wx.EVT_CHECKBOX,OnUseOC) |
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| 85 | mainSizer.Add(useOC,0,WACV) |
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| 86 | dataSizer = wx.BoxSizer(wx.HORIZONTAL) |
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| 87 | dataSizer.Add(wx.StaticText(self.panel,label=' Smoothing type: '),0,WACV) |
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| 88 | smChoice = ['linear','nearest',] |
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| 89 | smCombo = wx.ComboBox(self.panel,value=self.result['Smooth'],choices=smChoice, |
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| 90 | style=wx.CB_READONLY|wx.CB_DROPDOWN) |
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| 91 | smCombo.Bind(wx.EVT_COMBOBOX, OnSmCombo) |
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| 92 | dataSizer.Add(smCombo,0,WACV) |
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| 93 | dataSizer.Add(wx.StaticText(self.panel,label=' Maximum radial dist.: '),0,WACV) |
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| 94 | maxR = G2G.ValidatedTxtCtrl(self.panel,self.result,'maxR',nDig=(10,1),min=10.,max=50., |
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| 95 | typeHint=float) |
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| 96 | dataSizer.Add(maxR,0,WACV) |
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| 97 | mainSizer.Add(dataSizer,0,WACV) |
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| 98 | |
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| 99 | OkBtn = wx.Button(self.panel,-1,"Ok") |
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| 100 | OkBtn.Bind(wx.EVT_BUTTON, self.OnOk) |
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| 101 | cancelBtn = wx.Button(self.panel,-1,"Cancel") |
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| 102 | cancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel) |
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| 103 | btnSizer = wx.BoxSizer(wx.HORIZONTAL) |
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| 104 | btnSizer.Add((20,20),1) |
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| 105 | btnSizer.Add(OkBtn) |
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| 106 | btnSizer.Add((20,20),1) |
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| 107 | btnSizer.Add(cancelBtn) |
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| 108 | btnSizer.Add((20,20),1) |
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| 109 | |
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| 110 | mainSizer.Add(btnSizer,0,wx.EXPAND|wx.BOTTOM|wx.TOP, 10) |
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| 111 | self.panel.SetSizer(mainSizer) |
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| 112 | self.panel.Fit() |
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| 113 | self.Fit() |
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| 114 | |
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| 115 | def GetSelection(self): |
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| 116 | return self.result |
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| 117 | |
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| 118 | def OnOk(self,event): |
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| 119 | parent = self.GetParent() |
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| 120 | parent.Raise() |
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| 121 | self.EndModal(wx.ID_OK) |
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| 122 | |
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| 123 | def OnCancel(self,event): |
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| 124 | parent = self.GetParent() |
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| 125 | parent.Raise() |
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| 126 | self.EndModal(wx.ID_CANCEL) |
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| 127 | |
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| 128 | |
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| 129 | ################################################################################ |
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| 130 | ##### Setup routines |
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| 131 | ################################################################################ |
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| 132 | |
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| 133 | def IsHistogramInAnyPhase(G2frame,histoName): |
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| 134 | 'Needs a doc string' |
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| 135 | phases = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Phases') |
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| 136 | if phases: |
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| 137 | item, cookie = G2frame.PatternTree.GetFirstChild(phases) |
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| 138 | while item: |
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| 139 | data = G2frame.PatternTree.GetItemPyData(item) |
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| 140 | histoList = data['Histograms'].keys() |
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| 141 | if histoName in histoList: |
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| 142 | return G2frame.PatternTree.GetItemText(item) |
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| 143 | item, cookie = G2frame.PatternTree.GetNextChild(phases, cookie) |
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| 144 | return False |
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| 145 | else: |
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| 146 | return False |
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| 147 | |
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| 148 | def SetDefaultSample(): |
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| 149 | 'Fills in default items for the Sample dictionary' |
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| 150 | return { |
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| 151 | 'InstrName':'', |
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| 152 | 'ranId':ran.randint(0,sys.maxint), |
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| 153 | 'Scale':[1.0,True],'Type':'Debye-Scherrer','Absorption':[0.0,False], |
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| 154 | 'DisplaceX':[0.0,False],'DisplaceY':[0.0,False],'Diffuse':[], |
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| 155 | 'Temperature':300.,'Pressure':0.1,'Time':0.0, |
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| 156 | 'FreePrm1':0.,'FreePrm2':0.,'FreePrm3':0., |
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| 157 | 'Gonio. radius':200.0, |
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| 158 | 'Omega':0.0,'Chi':0.0,'Phi':0.0,'Azimuth':0.0, |
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| 159 | #SASD items |
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| 160 | 'Materials':[{'Name':'vacuum','VolFrac':1.0,},{'Name':'vacuum','VolFrac':0.0,}], |
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| 161 | 'Thick':1.0,'Contrast':[0.0,0.0], #contrast & anomalous contrast |
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| 162 | 'Trans':1.0, #measured transmission |
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| 163 | 'SlitLen':0.0, #Slit length - in Q(A-1) |
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| 164 | } |
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| 165 | def SetupSampleLabels(histName,dataType,histType): |
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| 166 | '''Setup a list of labels and number formatting for use in |
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| 167 | labeling sample parameters. |
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| 168 | :param str histName: Name of histogram, ("PWDR ...") |
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| 169 | :param str dataType: |
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| 170 | ''' |
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| 171 | parms = [] |
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| 172 | parms.append(['Scale','Histogram scale factor: ',[10,7]]) |
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| 173 | if 'C' in histType: |
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| 174 | parms.append(['Gonio. radius','Goniometer radius (mm): ',[10,3]]) |
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| 175 | if 'PWDR' in histName: |
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| 176 | if dataType == 'Debye-Scherrer': |
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| 177 | if 'T' in histType: |
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| 178 | parms += [['Absorption',u'Sample absorption (\xb5\xb7r/l): ',[10,4]],] |
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| 179 | else: |
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| 180 | parms += [['DisplaceX',u'Sample X displ. perp. to beam (\xb5m): ',[10,3]], |
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| 181 | ['DisplaceY',u'Sample Y displ. || to beam (\xb5m): ',[10,3]], |
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| 182 | ['Absorption',u'Sample absorption (\xb5\xb7r): ',[10,4]],] |
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| 183 | elif dataType == 'Bragg-Brentano': |
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| 184 | parms += [['Shift',u'Sample displacement(\xb5m): ',[10,4]], |
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| 185 | ['Transparency',u'Sample transparency(1/\xb5eff, cm): ',[10,3]], |
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| 186 | ['SurfRoughA','Surface roughness A: ',[10,4]], |
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| 187 | ['SurfRoughB','Surface roughness B: ',[10,4]]] |
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| 188 | elif 'SASD' in histName: |
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| 189 | parms.append(['Thick','Sample thickness (mm)',[10,3]]) |
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| 190 | parms.append(['Trans','Transmission (meas)',[10,3]]) |
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| 191 | parms.append(['SlitLen',u'Slit length (Q,\xc5'+Pwrm1+')',[10,3]]) |
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| 192 | parms.append(['Omega','Goniometer omega:',[10,3]]) |
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| 193 | parms.append(['Chi','Goniometer chi:',[10,3]]) |
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| 194 | parms.append(['Phi','Goniometer phi:',[10,3]]) |
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| 195 | parms.append(['Azimuth','Detector azimuth:',[10,3]]) |
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| 196 | parms.append(['Time','Clock time (s):',[12,3]]) |
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| 197 | parms.append(['Temperature','Sample temperature (K): ',[10,3]]) |
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| 198 | parms.append(['Pressure','Sample pressure (MPa): ',[10,3]]) |
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| 199 | return parms |
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| 200 | |
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| 201 | def SetDefaultSASDModel(): |
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| 202 | 'Fills in default items for the SASD Models dictionary' |
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| 203 | return {'Back':[0.0,False],'Size':{'MinDiam':50,'MaxDiam':10000,'Nbins':100,'logBins':True,'Method':'MaxEnt','Distribution':[], |
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| 204 | 'Shape':['Spheroid',1.0],'MaxEnt':{'Niter':100,'Precision':0.01,'Sky':-3}, |
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| 205 | 'IPG':{'Niter':100,'Approach':0.8,'Power':-1},'Reg':{},}, |
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| 206 | 'Particle':{'Matrix':{'Name':'vacuum','VolFrac':[0.0,False]},'Levels':[],}, |
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| 207 | 'Current':'Size dist.','BackFile':'', |
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| 208 | } |
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| 209 | |
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| 210 | def SetDefaultSubstances(): |
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| 211 | 'Fills in default items for the SASD Substances dictionary' |
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| 212 | return {'Substances':{'vacuum':{'Elements':{},'Volume':1.0,'Density':0.0,'Scatt density':0.0}}} |
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| 213 | |
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| 214 | def GetHistsLikeSelected(G2frame): |
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| 215 | '''Get the histograms that match the current selected one: |
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| 216 | The histogram prefix and data type (PXC etc.), the number of |
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| 217 | wavelengths and the instrument geometry (Debye-Scherrer etc.) |
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| 218 | must all match. The current histogram is not included in the list. |
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| 219 | |
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| 220 | :param wx.Frame G2frame: pointer to main GSAS-II data tree |
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| 221 | ''' |
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| 222 | histList = [] |
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| 223 | inst,inst2 = G2frame.PatternTree.GetItemPyData( |
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| 224 | G2gd.GetPatternTreeItemId( |
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| 225 | G2frame,G2frame.PatternId, 'Instrument Parameters') |
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| 226 | ) |
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| 227 | hType = inst['Type'][0] |
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| 228 | if 'Lam1' in inst: |
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| 229 | hLam = 2 |
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| 230 | elif 'Lam' in inst: |
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| 231 | hLam = 1 |
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| 232 | else: |
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| 233 | hLam = 0 |
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| 234 | sample = G2frame.PatternTree.GetItemPyData( |
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| 235 | G2gd.GetPatternTreeItemId( |
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| 236 | G2frame,G2frame.PatternId, 'Sample Parameters') |
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| 237 | ) |
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| 238 | hGeom = sample.get('Type') |
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| 239 | hstName = G2frame.PatternTree.GetItemText(G2frame.PatternId) |
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| 240 | hPrefix = hstName.split()[0]+' ' |
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| 241 | # cycle through tree looking for items that match the above |
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| 242 | item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root) |
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| 243 | while item: |
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| 244 | name = G2frame.PatternTree.GetItemText(item) |
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| 245 | if name.startswith(hPrefix) and name != hstName: |
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| 246 | cGeom,cType,cLam, = '?','?',-1 |
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| 247 | subitem, subcookie = G2frame.PatternTree.GetFirstChild(item) |
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| 248 | while subitem: |
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| 249 | subname = G2frame.PatternTree.GetItemText(subitem) |
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| 250 | if subname == 'Sample Parameters': |
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| 251 | sample = G2frame.PatternTree.GetItemPyData(subitem) |
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| 252 | cGeom = sample.get('Type') |
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| 253 | elif subname == 'Instrument Parameters': |
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| 254 | inst,inst2 = G2frame.PatternTree.GetItemPyData(subitem) |
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| 255 | cType = inst['Type'][0] |
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| 256 | if 'Lam1' in inst: |
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| 257 | cLam = 2 |
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| 258 | elif 'Lam' in inst: |
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| 259 | cLam = 1 |
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| 260 | else: |
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| 261 | cLam = 0 |
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| 262 | subitem, subcookie = G2frame.PatternTree.GetNextChild(item, subcookie) |
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| 263 | if cLam == hLam and cType == hType and cGeom == hGeom: |
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| 264 | if name not in histList: histList.append(name) |
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| 265 | item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie) |
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| 266 | return histList |
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| 267 | |
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| 268 | def SetCopyNames(histName,dataType,addNames=[]): |
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| 269 | '''Determine the items in the sample parameters that should be copied, |
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| 270 | depending on the histogram type and the instrument type. |
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| 271 | ''' |
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| 272 | copyNames = ['Scale',] |
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| 273 | histType = 'HKLF' |
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| 274 | if 'PWDR' in histName: |
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| 275 | histType = 'PWDR' |
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| 276 | if 'Debye' in dataType: |
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| 277 | copyNames += ['DisplaceX','DisplaceY','Absorption'] |
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| 278 | else: #Bragg-Brentano |
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| 279 | copyNames += ['Shift','Transparency','SurfRoughA','SurfRoughB'] |
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| 280 | elif 'SASD' in histName: |
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| 281 | histType = 'SASD' |
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| 282 | copyNames += ['Materials','Thick',] |
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| 283 | if len(addNames): |
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| 284 | copyNames += addNames |
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| 285 | return histType,copyNames |
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| 286 | |
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| 287 | def CopyPlotCtrls(G2frame): |
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| 288 | '''Global copy: Copy plot controls from current histogram to others. |
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| 289 | ''' |
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| 290 | hst = G2frame.PatternTree.GetItemText(G2frame.PatternId) |
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| 291 | histList = GetHistsLikeSelected(G2frame) |
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| 292 | if not histList: |
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| 293 | G2frame.ErrorDialog('No match','No other histograms match '+hst,G2frame.dataFrame) |
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| 294 | return |
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| 295 | sourceData = G2frame.PatternTree.GetItemPyData(G2frame.PatternId) |
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| 296 | |
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| 297 | if 'Offset' not in sourceData[0]: #patch for old data |
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| 298 | sourceData[0].update({'Offset':[0.0,0.0],'delOffset':0.02,'refOffset':-1.0, |
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| 299 | 'refDelt':0.01,'qPlot':False,'dPlot':False,'sqrtPlot':False}) |
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| 300 | G2frame.PatternTree.SetItemPyData(G2frame.PatternId,sourceData) |
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| 301 | |
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| 302 | dlg = G2G.G2MultiChoiceDialog( |
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| 303 | G2frame.dataFrame, |
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| 304 | 'Copy plot controls from\n'+str(hst[5:])+' to...', |
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| 305 | 'Copy plot controls', histList) |
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| 306 | results = [] |
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| 307 | try: |
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| 308 | if dlg.ShowModal() == wx.ID_OK: |
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| 309 | results = dlg.GetSelections() |
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| 310 | finally: |
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| 311 | dlg.Destroy() |
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| 312 | copyList = [] |
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| 313 | for i in results: |
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| 314 | copyList.append(histList[i]) |
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| 315 | |
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| 316 | keys = ['Offset','delOffset','refOffset','refDelt','qPlot','dPlot','sqrtPlot'] |
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| 317 | source = dict(zip(keys,[sourceData[0][item] for item in keys])) |
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| 318 | for hist in copyList: |
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| 319 | Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,hist) |
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| 320 | data = G2frame.PatternTree.GetItemPyData(Id) |
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| 321 | data[0].update(source) |
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| 322 | G2frame.PatternTree.SetItemPyData(Id,data) |
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| 323 | print 'Copy of plot controls successful' |
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| 324 | |
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| 325 | def CopySelectedHistItems(G2frame): |
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| 326 | '''Global copy: Copy items from current histogram to others. |
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| 327 | ''' |
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| 328 | hst = G2frame.PatternTree.GetItemText(G2frame.PatternId) |
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| 329 | histList = GetHistsLikeSelected(G2frame) |
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| 330 | if not histList: |
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| 331 | G2frame.ErrorDialog('No match','No other histograms match '+hst,G2frame.dataFrame) |
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| 332 | return |
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| 333 | choices = ['Limits','Background','Instrument Parameters','Sample Parameters'] |
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| 334 | dlg = G2G.G2MultiChoiceDialog( |
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| 335 | G2frame.dataFrame, |
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| 336 | 'Copy which histogram sections from\n'+str(hst[5:]), |
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| 337 | 'Select copy sections', choices, filterBox=False) |
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| 338 | dlg.SetSelections(range(len(choices))) |
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| 339 | choiceList = [] |
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| 340 | if dlg.ShowModal() == wx.ID_OK: |
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| 341 | choiceList = [choices[i] for i in dlg.GetSelections()] |
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| 342 | if not choiceList: return |
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| 343 | |
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| 344 | dlg = G2G.G2MultiChoiceDialog( |
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| 345 | G2frame.dataFrame, |
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| 346 | 'Copy parameters from\n'+str(hst[5:])+' to...', |
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| 347 | 'Copy parameters', histList) |
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| 348 | results = [] |
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| 349 | try: |
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| 350 | if dlg.ShowModal() == wx.ID_OK: |
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| 351 | results = dlg.GetSelections() |
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| 352 | finally: |
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| 353 | dlg.Destroy() |
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| 354 | copyList = [] |
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| 355 | for i in results: |
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| 356 | copyList.append(histList[i]) |
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| 357 | |
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| 358 | if 'Limits' in choiceList: # Limits |
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| 359 | data = G2frame.PatternTree.GetItemPyData( |
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| 360 | G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId,'Limits')) |
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| 361 | for item in copyList: |
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| 362 | Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,item) |
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| 363 | G2frame.PatternTree.SetItemPyData( |
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| 364 | G2gd.GetPatternTreeItemId(G2frame,Id,'Limits'), |
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| 365 | copy.deepcopy(data)) |
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| 366 | if 'Background' in choiceList: # Background |
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| 367 | data = G2frame.PatternTree.GetItemPyData( |
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| 368 | G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId,'Background')) |
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| 369 | for item in copyList: |
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| 370 | Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,item) |
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| 371 | G2frame.PatternTree.SetItemPyData( |
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| 372 | G2gd.GetPatternTreeItemId(G2frame,Id,'Background'), |
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| 373 | copy.deepcopy(data)) |
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| 374 | if 'Instrument Parameters' in choiceList: # Instrument Parameters |
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| 375 | # for now all items in Inst. parms are copied |
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| 376 | data,data1 = G2frame.PatternTree.GetItemPyData( |
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| 377 | G2gd.GetPatternTreeItemId( |
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| 378 | G2frame,G2frame.PatternId,'Instrument Parameters')) |
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| 379 | for item in copyList: |
|---|
| 380 | Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,item) |
|---|
| 381 | G2frame.PatternTree.GetItemPyData( |
|---|
| 382 | G2gd.GetPatternTreeItemId(G2frame,Id,'Instrument Parameters') |
|---|
| 383 | )[0].update(copy.deepcopy(data)) |
|---|
| 384 | G2frame.PatternTree.GetItemPyData( |
|---|
| 385 | G2gd.GetPatternTreeItemId(G2frame,Id,'Instrument Parameters') |
|---|
| 386 | )[1].update(copy.deepcopy(data1)) |
|---|
| 387 | if 'Sample Parameters' in choiceList: # Sample Parameters |
|---|
| 388 | data = G2frame.PatternTree.GetItemPyData( |
|---|
| 389 | G2gd.GetPatternTreeItemId( |
|---|
| 390 | G2frame,G2frame.PatternId,'Sample Parameters')) |
|---|
| 391 | # selects items to be copied |
|---|
| 392 | histType,copyNames = SetCopyNames(hst,data['Type'], |
|---|
| 393 | addNames = ['Omega','Chi','Phi','Gonio. radius','InstrName']) |
|---|
| 394 | copyDict = {parm:data[parm] for parm in copyNames} |
|---|
| 395 | for item in copyList: |
|---|
| 396 | Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,item) |
|---|
| 397 | G2frame.PatternTree.GetItemPyData( |
|---|
| 398 | G2gd.GetPatternTreeItemId(G2frame,Id,'Sample Parameters') |
|---|
| 399 | ).update(copy.deepcopy(copyDict)) |
|---|
| 400 | |
|---|
| 401 | ################################################################################ |
|---|
| 402 | ##### Powder Peaks |
|---|
| 403 | ################################################################################ |
|---|
| 404 | |
|---|
| 405 | def UpdatePeakGrid(G2frame, data): |
|---|
| 406 | '''respond to selection of PWDR powder peaks data tree item. |
|---|
| 407 | ''' |
|---|
| 408 | if G2frame.dataDisplay: |
|---|
| 409 | G2frame.dataFrame.Clear() |
|---|
| 410 | |
|---|
| 411 | def OnAutoSearch(event): |
|---|
| 412 | PatternId = G2frame.PatternId |
|---|
| 413 | limits = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits'))[1] |
|---|
| 414 | inst,inst2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Instrument Parameters')) |
|---|
| 415 | profile = G2frame.PatternTree.GetItemPyData(PatternId)[1] |
|---|
| 416 | x0 = profile[0] |
|---|
| 417 | iBeg = np.searchsorted(x0,limits[0]) |
|---|
| 418 | iFin = np.searchsorted(x0,limits[1]) |
|---|
| 419 | x = x0[iBeg:iFin] |
|---|
| 420 | y0 = profile[1][iBeg:iFin] |
|---|
| 421 | y1 = copy.copy(y0) |
|---|
| 422 | ysig = 0.5*np.std(y1) |
|---|
| 423 | offset = [-1,1] |
|---|
| 424 | ymask = ma.array(y0,mask=(y0<ysig)) |
|---|
| 425 | for off in offset: |
|---|
| 426 | ymask = ma.array(ymask,mask=(ymask-np.roll(y0,off)<=0.)) |
|---|
| 427 | indx = ymask.nonzero() |
|---|
| 428 | mags = ymask[indx] |
|---|
| 429 | poss = x[indx] |
|---|
| 430 | refs = zip(poss,mags) |
|---|
| 431 | if 'C' in Inst['Type'][0]: |
|---|
| 432 | refs = G2mth.sortArray(refs,0,reverse=True) #small 2-Thetas first |
|---|
| 433 | else: #'T'OF |
|---|
| 434 | refs = G2mth.sortArray(refs,0,reverse=False) #big TOFs first |
|---|
| 435 | for i,ref1 in enumerate(refs): #reject picks closer than 1 FWHM |
|---|
| 436 | for ref2 in refs[i+1:]: |
|---|
| 437 | if abs(ref2[0]-ref1[0]) < G2pwd.getFWHM(ref1[0],inst): |
|---|
| 438 | del(refs[i]) |
|---|
| 439 | if 'C' in Inst['Type'][0]: |
|---|
| 440 | refs = G2mth.sortArray(refs,1,reverse=True) |
|---|
| 441 | else: #'T'OF |
|---|
| 442 | refs = G2mth.sortArray(refs,1,reverse=False) |
|---|
| 443 | for pos,mag in refs: |
|---|
| 444 | data['peaks'].append(G2mth.setPeakparms(inst,inst2,pos,mag)) |
|---|
| 445 | UpdatePeakGrid(G2frame,data) |
|---|
| 446 | G2plt.PlotPatterns(G2frame,plotType='PWDR') |
|---|
| 447 | |
|---|
| 448 | def OnCopyPeaks(event): |
|---|
| 449 | hst = G2frame.PatternTree.GetItemText(G2frame.PatternId) |
|---|
| 450 | histList = GetHistsLikeSelected(G2frame) |
|---|
| 451 | if not histList: |
|---|
| 452 | G2frame.ErrorDialog('No match','No histograms match '+hst,G2frame.dataFrame) |
|---|
| 453 | return |
|---|
| 454 | copyList = [] |
|---|
| 455 | dlg = G2G.G2MultiChoiceDialog( |
|---|
| 456 | G2frame.dataFrame, |
|---|
| 457 | 'Copy peak list from\n'+str(hst[5:])+' to...', |
|---|
| 458 | 'Copy peaks', histList) |
|---|
| 459 | try: |
|---|
| 460 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 461 | for i in dlg.GetSelections(): |
|---|
| 462 | copyList.append(histList[i]) |
|---|
| 463 | finally: |
|---|
| 464 | dlg.Destroy() |
|---|
| 465 | for item in copyList: |
|---|
| 466 | Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,item) |
|---|
| 467 | G2frame.PatternTree.SetItemPyData( |
|---|
| 468 | G2gd.GetPatternTreeItemId(G2frame,Id,'Peak List'),copy.deepcopy(data)) |
|---|
| 469 | |
|---|
| 470 | def OnUnDo(event): |
|---|
| 471 | DoUnDo() |
|---|
| 472 | G2frame.dataFrame.UnDo.Enable(False) |
|---|
| 473 | |
|---|
| 474 | def DoUnDo(): |
|---|
| 475 | print 'Undo last refinement' |
|---|
| 476 | file = open(G2frame.undofile,'rb') |
|---|
| 477 | PatternId = G2frame.PatternId |
|---|
| 478 | for item in ['Background','Instrument Parameters','Peak List']: |
|---|
| 479 | G2frame.PatternTree.SetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, item),cPickle.load(file)) |
|---|
| 480 | if G2frame.dataDisplay.GetName() == item: |
|---|
| 481 | if item == 'Background': |
|---|
| 482 | UpdateBackground(G2frame,G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, item))) |
|---|
| 483 | elif item == 'Instrument Parameters': |
|---|
| 484 | UpdateInstrumentGrid(G2frame,G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, item))) |
|---|
| 485 | elif item == 'Peak List': |
|---|
| 486 | UpdatePeakGrid(G2frame,G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, item))) |
|---|
| 487 | print item,' recovered' |
|---|
| 488 | file.close() |
|---|
| 489 | |
|---|
| 490 | def SaveState(): |
|---|
| 491 | G2frame.undofile = os.path.join(G2frame.dirname,'GSASII.save') |
|---|
| 492 | file = open(G2frame.undofile,'wb') |
|---|
| 493 | PatternId = G2frame.PatternId |
|---|
| 494 | for item in ['Background','Instrument Parameters','Peak List']: |
|---|
| 495 | cPickle.dump(G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,item)),file,1) |
|---|
| 496 | file.close() |
|---|
| 497 | G2frame.dataFrame.UnDo.Enable(True) |
|---|
| 498 | |
|---|
| 499 | def OnLSQPeakFit(event): |
|---|
| 500 | if not G2frame.GSASprojectfile: #force a save of the gpx file so SaveState can write in the same directory |
|---|
| 501 | G2frame.OnFileSaveas(event) |
|---|
| 502 | OnPeakFit('LSQ') |
|---|
| 503 | |
|---|
| 504 | def OnOneCycle(event): |
|---|
| 505 | OnPeakFit('LSQ',oneCycle=True) |
|---|
| 506 | |
|---|
| 507 | def OnSeqPeakFit(event): |
|---|
| 508 | hst = G2frame.PatternTree.GetItemText(G2frame.PatternId) |
|---|
| 509 | histList = GetHistsLikeSelected(G2frame) |
|---|
| 510 | if not histList: |
|---|
| 511 | G2frame.ErrorDialog('No match','No histograms match '+hst,G2frame.dataFrame) |
|---|
| 512 | return |
|---|
| 513 | sel = [] |
|---|
| 514 | dlg = G2G.G2MultiChoiceDialog(G2frame.dataFrame, 'Sequential peak fits', |
|---|
| 515 | 'Select dataset to include',histList) |
|---|
| 516 | dlg.SetSelections(sel) |
|---|
| 517 | names = [] |
|---|
| 518 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 519 | for sel in dlg.GetSelections(): |
|---|
| 520 | names.append(histList[sel]) |
|---|
| 521 | dlg.Destroy() |
|---|
| 522 | if not names: |
|---|
| 523 | return |
|---|
| 524 | SeqResult = {} |
|---|
| 525 | Reverse = False |
|---|
| 526 | CopyForward = False |
|---|
| 527 | choice = ['Reverse sequence','Copy from prev.',] |
|---|
| 528 | dlg = wx.MultiChoiceDialog(G2frame.dataFrame,'Sequential controls','Select controls',choice) |
|---|
| 529 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 530 | for sel in dlg.GetSelections(): |
|---|
| 531 | if sel: |
|---|
| 532 | CopyForward = True |
|---|
| 533 | else: |
|---|
| 534 | Reverse = True |
|---|
| 535 | dlg.Destroy() |
|---|
| 536 | dlg = wx.ProgressDialog('Sequential peak fit','Data set name = '+names[0],len(names), |
|---|
| 537 | style = wx.PD_ELAPSED_TIME|wx.PD_AUTO_HIDE|wx.PD_REMAINING_TIME|wx.PD_CAN_ABORT) |
|---|
| 538 | Controls = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.root, 'Controls')) |
|---|
| 539 | controls = {'deriv type':'analytic','min dM/M':0.0001,} |
|---|
| 540 | Controls['ShowCell'] = False |
|---|
| 541 | print 'Peak Fitting with '+controls['deriv type']+' derivatives:' |
|---|
| 542 | oneCycle = False |
|---|
| 543 | FitPgm = 'LSQ' |
|---|
| 544 | prevVaryList = [] |
|---|
| 545 | Names = [] |
|---|
| 546 | peaks = None |
|---|
| 547 | varyList = None |
|---|
| 548 | if Reverse: |
|---|
| 549 | names.reverse() |
|---|
| 550 | try: |
|---|
| 551 | wx.BeginBusyCursor() |
|---|
| 552 | for i,name in enumerate(names): |
|---|
| 553 | print ' Sequential fit for ',name |
|---|
| 554 | GoOn = dlg.Update(i,newmsg='Data set name = '+name)[0] |
|---|
| 555 | if not GoOn: |
|---|
| 556 | break |
|---|
| 557 | PatternId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,name) |
|---|
| 558 | if i and CopyForward: |
|---|
| 559 | G2frame.PatternTree.SetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Peak List'),copy.deepcopy(peaks)) |
|---|
| 560 | prevVaryList = varyList[:] |
|---|
| 561 | peaks = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Peak List')) |
|---|
| 562 | background = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Background')) |
|---|
| 563 | limits = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits'))[1] |
|---|
| 564 | inst,inst2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Instrument Parameters')) |
|---|
| 565 | data = G2frame.PatternTree.GetItemPyData(PatternId)[1] |
|---|
| 566 | dlg2 = wx.ProgressDialog('Residual','Peak fit Rwp = ',101.0, |
|---|
| 567 | style = wx.PD_ELAPSED_TIME|wx.PD_AUTO_HIDE|wx.PD_REMAINING_TIME|wx.PD_CAN_ABORT) |
|---|
| 568 | screenSize = wx.ClientDisplayRect() |
|---|
| 569 | Size = dlg.GetSize() |
|---|
| 570 | if 50 < Size[0] < 500: # sanity check on size, since this fails w/Win & wx3.0 |
|---|
| 571 | dlg2.SetSize((int(Size[0]*1.2),Size[1])) # increase size a bit along x |
|---|
| 572 | dlg2.SetPosition(wx.Point(screenSize[2]-Size[0]-305,screenSize[1]+5)) |
|---|
| 573 | try: |
|---|
| 574 | peaks['sigDict'],result,sig,Rvals,varyList,parmDict,fullvaryList,badVary = G2pwd.DoPeakFit(FitPgm,peaks['peaks'], |
|---|
| 575 | background,limits,inst,inst2,data,prevVaryList,oneCycle,controls,dlg2) |
|---|
| 576 | finally: |
|---|
| 577 | dlg2.Destroy() |
|---|
| 578 | if len(result[0]) != len(fullvaryList): |
|---|
| 579 | print ' ***** Sequential peak fit stopped at '+name+' *****' |
|---|
| 580 | break |
|---|
| 581 | else: |
|---|
| 582 | Names.append(name) |
|---|
| 583 | G2frame.PatternTree.SetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Peak List'),copy.deepcopy(peaks)) |
|---|
| 584 | SeqResult[name] = {'variables':result[0],'varyList':varyList,'sig':sig,'Rvals':Rvals, |
|---|
| 585 | 'covMatrix':np.eye(len(result[0])),'title':name,'parmDict':parmDict, |
|---|
| 586 | 'fullVary':fullvaryList,'badVary':badVary} |
|---|
| 587 | print ' ***** Sequential peak fit successful *****' |
|---|
| 588 | finally: |
|---|
| 589 | dlg.Destroy() |
|---|
| 590 | wx.EndBusyCursor() |
|---|
| 591 | if Reverse: |
|---|
| 592 | Names.reverse() |
|---|
| 593 | SeqResult['histNames'] = Names |
|---|
| 594 | Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Sequential peak fit results') |
|---|
| 595 | if Id: |
|---|
| 596 | G2frame.PatternTree.SetItemPyData(Id,SeqResult) |
|---|
| 597 | else: |
|---|
| 598 | Id = G2frame.PatternTree.AppendItem(parent=G2frame.root,text='Sequential peak fit results') |
|---|
| 599 | G2frame.PatternTree.SetItemPyData(Id,SeqResult) |
|---|
| 600 | G2frame.PatternTree.SelectItem(Id) |
|---|
| 601 | |
|---|
| 602 | def OnClearPeaks(event): |
|---|
| 603 | dlg = wx.MessageDialog(G2frame,'Delete all peaks?','Clear peak list',wx.OK|wx.CANCEL) |
|---|
| 604 | try: |
|---|
| 605 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 606 | peaks = {'peaks':[],'sigDict':{}} |
|---|
| 607 | finally: |
|---|
| 608 | dlg.Destroy() |
|---|
| 609 | UpdatePeakGrid(G2frame,peaks) |
|---|
| 610 | G2plt.PlotPatterns(G2frame,plotType='PWDR') |
|---|
| 611 | |
|---|
| 612 | def OnPeakFit(FitPgm,oneCycle=False): |
|---|
| 613 | SaveState() |
|---|
| 614 | controls = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.root, 'Controls')) |
|---|
| 615 | if not controls: |
|---|
| 616 | controls = {'deriv type':'analytic','min dM/M':0.0001,} #fill in defaults if needed |
|---|
| 617 | print 'Peak Fitting with '+controls['deriv type']+' derivatives:' |
|---|
| 618 | PatternId = G2frame.PatternId |
|---|
| 619 | peaks = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Peak List')) |
|---|
| 620 | if not peaks: |
|---|
| 621 | G2frame.ErrorDialog('No peaks!','Nothing to fit!') |
|---|
| 622 | return |
|---|
| 623 | background = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Background')) |
|---|
| 624 | limits = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits'))[1] |
|---|
| 625 | inst,inst2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Instrument Parameters')) |
|---|
| 626 | data = G2frame.PatternTree.GetItemPyData(PatternId)[1] |
|---|
| 627 | wx.BeginBusyCursor() |
|---|
| 628 | dlg = wx.ProgressDialog('Residual','Peak fit Rwp = ',101.0, |
|---|
| 629 | style = wx.PD_ELAPSED_TIME|wx.PD_AUTO_HIDE|wx.PD_REMAINING_TIME|wx.PD_CAN_ABORT) |
|---|
| 630 | screenSize = wx.ClientDisplayRect() |
|---|
| 631 | Size = dlg.GetSize() |
|---|
| 632 | if 50 < Size[0] < 500: # sanity check on size, since this fails w/Win & wx3.0 |
|---|
| 633 | dlg.SetSize((int(Size[0]*1.2),Size[1])) # increase size a bit along x |
|---|
| 634 | dlg.SetPosition(wx.Point(screenSize[2]-Size[0]-305,screenSize[1]+5)) |
|---|
| 635 | try: |
|---|
| 636 | peaks['sigDict'] = G2pwd.DoPeakFit(FitPgm,peaks['peaks'],background,limits,inst,inst2,data,[],oneCycle,controls,dlg)[0] |
|---|
| 637 | finally: |
|---|
| 638 | print 'finished' |
|---|
| 639 | wx.EndBusyCursor() |
|---|
| 640 | dlg.Destroy() |
|---|
| 641 | G2frame.PatternTree.SetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Peak List'),copy.copy(peaks)) |
|---|
| 642 | UpdatePeakGrid(G2frame,copy.copy(peaks)) |
|---|
| 643 | G2plt.PlotPatterns(G2frame,plotType='PWDR') |
|---|
| 644 | return |
|---|
| 645 | |
|---|
| 646 | def OnResetSigGam(event): |
|---|
| 647 | PatternId = G2frame.PatternId |
|---|
| 648 | Inst,Inst2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Instrument Parameters')) |
|---|
| 649 | peaks = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Peak List')) |
|---|
| 650 | if not peaks['peaks']: |
|---|
| 651 | G2frame.ErrorDialog('No peaks!','Nothing to do!') |
|---|
| 652 | return |
|---|
| 653 | newpeaks = {'peaks':[],'sigDict':{}} |
|---|
| 654 | for peak in peaks['peaks']: |
|---|
| 655 | newpeaks['peaks'].append(G2mth.setPeakparms(Inst,Inst2,peak[0],peak[2])) |
|---|
| 656 | G2frame.PatternTree.SetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Peak List'),newpeaks) |
|---|
| 657 | UpdatePeakGrid(G2frame,newpeaks) |
|---|
| 658 | |
|---|
| 659 | def RefreshPeakGrid(event): |
|---|
| 660 | |
|---|
| 661 | event.StopPropagation() |
|---|
| 662 | data['peaks'] = G2frame.PeakTable.GetData() |
|---|
| 663 | T = [] |
|---|
| 664 | for peak in data['peaks']:T.append(peak[0]) |
|---|
| 665 | D = dict(zip(T,data['peaks'])) |
|---|
| 666 | T.sort() |
|---|
| 667 | X = [] |
|---|
| 668 | for key in T: X.append(D[key]) |
|---|
| 669 | data['peaks'] = X |
|---|
| 670 | |
|---|
| 671 | def setBackgroundColors(): |
|---|
| 672 | for r in range(G2frame.dataDisplay.GetNumberRows()): |
|---|
| 673 | for c in range(G2frame.dataDisplay.GetNumberCols()): |
|---|
| 674 | if G2frame.dataDisplay.GetColLabelValue(c) in ['position','intensity','alpha','beta','sigma','gamma']: |
|---|
| 675 | if float(G2frame.dataDisplay.GetCellValue(r,c)) < 0.: |
|---|
| 676 | G2frame.dataDisplay.SetCellBackgroundColour(r,c,wx.RED) |
|---|
| 677 | else: |
|---|
| 678 | G2frame.dataDisplay.SetCellBackgroundColour(r,c,wx.WHITE) |
|---|
| 679 | |
|---|
| 680 | def KeyEditPeakGrid(event): |
|---|
| 681 | rowList = G2frame.dataDisplay.GetSelectedRows() |
|---|
| 682 | colList = G2frame.dataDisplay.GetSelectedCols() |
|---|
| 683 | selectList = G2frame.dataDisplay.GetSelectedCells() |
|---|
| 684 | data = G2frame.PatternTree.GetItemPyData(G2frame.PickId) |
|---|
| 685 | if event.GetKeyCode() == wx.WXK_RETURN: |
|---|
| 686 | event.Skip(True) |
|---|
| 687 | elif event.GetKeyCode() == wx.WXK_CONTROL: |
|---|
| 688 | event.Skip(True) |
|---|
| 689 | elif event.GetKeyCode() == wx.WXK_SHIFT: |
|---|
| 690 | event.Skip(True) |
|---|
| 691 | elif rowList: |
|---|
| 692 | G2frame.dataDisplay.ClearSelection() |
|---|
| 693 | if event.GetKeyCode() == wx.WXK_DELETE: |
|---|
| 694 | G2frame.dataDisplay.ClearGrid() |
|---|
| 695 | rowList.sort() |
|---|
| 696 | rowList.reverse() |
|---|
| 697 | nDel = 0 |
|---|
| 698 | for row in rowList: |
|---|
| 699 | G2frame.PeakTable.DeleteRow(row) |
|---|
| 700 | nDel += 1 |
|---|
| 701 | if nDel: |
|---|
| 702 | msg = wg.GridTableMessage(G2frame.PeakTable, |
|---|
| 703 | wg.GRIDTABLE_NOTIFY_ROWS_DELETED,0,nDel) |
|---|
| 704 | G2frame.dataDisplay.ProcessTableMessage(msg) |
|---|
| 705 | data['peaks'] = G2frame.PeakTable.GetData()[:-nDel] |
|---|
| 706 | G2frame.PatternTree.SetItemPyData(G2frame.PickId,data) |
|---|
| 707 | G2frame.dataDisplay.ForceRefresh() |
|---|
| 708 | setBackgroundColors() |
|---|
| 709 | |
|---|
| 710 | elif colList: |
|---|
| 711 | G2frame.dataDisplay.ClearSelection() |
|---|
| 712 | key = event.GetKeyCode() |
|---|
| 713 | for col in colList: |
|---|
| 714 | if G2frame.PeakTable.GetTypeName(0,col) == wg.GRID_VALUE_BOOL: |
|---|
| 715 | if key == 89: #'Y' |
|---|
| 716 | for row in range(G2frame.PeakTable.GetNumberRows()): data['peaks'][row][col]=True |
|---|
| 717 | elif key == 78: #'N' |
|---|
| 718 | for row in range(G2frame.PeakTable.GetNumberRows()): data['peaks'][row][col]=False |
|---|
| 719 | elif selectList: |
|---|
| 720 | G2frame.dataDisplay.ClearSelection() |
|---|
| 721 | key = event.GetKeyCode() |
|---|
| 722 | for row,col in selectList: |
|---|
| 723 | if G2frame.PeakTable.GetTypeName(row,col) == wg.GRID_VALUE_BOOL: |
|---|
| 724 | if key == 89: #'Y' |
|---|
| 725 | data['peaks'][row][col]=True |
|---|
| 726 | elif key == 78: #'N' |
|---|
| 727 | data['peaks'][row][col]=False |
|---|
| 728 | G2plt.PlotPatterns(G2frame,plotType='PWDR') |
|---|
| 729 | |
|---|
| 730 | def SelectVars(rows): |
|---|
| 731 | '''Set or clear peak refinement variables for peaks listed in rows |
|---|
| 732 | ''' |
|---|
| 733 | refOpts = {G2frame.dataDisplay.GetColLabelValue(i):i+1 for i in range(G2frame.dataDisplay.GetNumberCols()) if G2frame.dataDisplay.GetColLabelValue(i) != "refine"} |
|---|
| 734 | dlg = G2G.G2MultiChoiceDialog( |
|---|
| 735 | G2frame.dataFrame, |
|---|
| 736 | 'Select columns to refine', |
|---|
| 737 | 'Refinement Selection', sorted(refOpts.keys()), |
|---|
| 738 | filterBox=False,toggle=False) |
|---|
| 739 | sels = [] |
|---|
| 740 | try: |
|---|
| 741 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 742 | sels = [sorted(refOpts.keys())[i] for i in dlg.GetSelections()] |
|---|
| 743 | else: |
|---|
| 744 | return |
|---|
| 745 | finally: |
|---|
| 746 | dlg.Destroy() |
|---|
| 747 | for r in rows: |
|---|
| 748 | for lbl,c in refOpts.iteritems(): |
|---|
| 749 | data['peaks'][r][c] = lbl in sels |
|---|
| 750 | UpdatePeakGrid(G2frame,data) |
|---|
| 751 | |
|---|
| 752 | def OnRefineSelected(event): |
|---|
| 753 | '''set refinement flags for the selected peaks |
|---|
| 754 | ''' |
|---|
| 755 | rows = list(set([row for row,col in G2frame.dataDisplay.GetSelectedCells()] + |
|---|
| 756 | G2frame.dataDisplay.GetSelectedRows())) |
|---|
| 757 | if not rows: |
|---|
| 758 | wx.MessageBox('No selected rows. You must select rows or cells before using this command', |
|---|
| 759 | caption='No selected peaks') |
|---|
| 760 | return |
|---|
| 761 | SelectVars(rows) |
|---|
| 762 | |
|---|
| 763 | def OnRefineAll(event): |
|---|
| 764 | '''set refinement flags for all peaks |
|---|
| 765 | ''' |
|---|
| 766 | SelectVars(range(G2frame.dataDisplay.GetNumberRows())) |
|---|
| 767 | |
|---|
| 768 | def onSelectedRow(event): |
|---|
| 769 | '''Called when a peak is selected so that it can be highlighted in the plot |
|---|
| 770 | ''' |
|---|
| 771 | event.Skip() |
|---|
| 772 | wx.CallAfter(G2plt.PlotPatterns,G2frame,plotType='PWDR') |
|---|
| 773 | |
|---|
| 774 | #====================================================================== |
|---|
| 775 | # beginning of UpdatePeakGrid init |
|---|
| 776 | #====================================================================== |
|---|
| 777 | G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.PeakMenu) |
|---|
| 778 | if not G2frame.dataFrame.GetStatusBar(): |
|---|
| 779 | Status = G2frame.dataFrame.CreateStatusBar() |
|---|
| 780 | Status.SetStatusText('Global refine: select refine column & press Y or N') |
|---|
| 781 | G2frame.Bind(wx.EVT_MENU, OnAutoSearch, id=G2gd.wxID_AUTOSEARCH) |
|---|
| 782 | G2frame.Bind(wx.EVT_MENU, OnCopyPeaks, id=G2gd.wxID_PEAKSCOPY) |
|---|
| 783 | G2frame.Bind(wx.EVT_MENU, OnUnDo, id=G2gd.wxID_UNDO) |
|---|
| 784 | G2frame.Bind(wx.EVT_MENU, OnRefineSelected, id=G2frame.dataFrame.peaksSel.GetId()) |
|---|
| 785 | G2frame.Bind(wx.EVT_MENU, OnRefineAll, id=G2frame.dataFrame.peaksAll.GetId()) |
|---|
| 786 | G2frame.Bind(wx.EVT_MENU, OnLSQPeakFit, id=G2gd.wxID_LSQPEAKFIT) |
|---|
| 787 | G2frame.Bind(wx.EVT_MENU, OnOneCycle, id=G2gd.wxID_LSQONECYCLE) |
|---|
| 788 | G2frame.Bind(wx.EVT_MENU, OnSeqPeakFit, id=G2gd.wxID_SEQPEAKFIT) |
|---|
| 789 | G2frame.Bind(wx.EVT_MENU, OnClearPeaks, id=G2gd.wxID_CLEARPEAKS) |
|---|
| 790 | G2frame.Bind(wx.EVT_MENU, OnResetSigGam, id=G2gd.wxID_RESETSIGGAM) |
|---|
| 791 | if data['peaks']: |
|---|
| 792 | G2frame.dataFrame.AutoSearch.Enable(False) |
|---|
| 793 | G2frame.dataFrame.PeakCopy.Enable(True) |
|---|
| 794 | G2frame.dataFrame.PeakFit.Enable(True) |
|---|
| 795 | G2frame.dataFrame.PFOneCycle.Enable(True) |
|---|
| 796 | G2frame.dataFrame.SeqPeakFit.Enable(True) |
|---|
| 797 | else: |
|---|
| 798 | G2frame.dataFrame.PeakFit.Enable(False) |
|---|
| 799 | G2frame.dataFrame.PeakCopy.Enable(False) |
|---|
| 800 | G2frame.dataFrame.PFOneCycle.Enable(False) |
|---|
| 801 | G2frame.dataFrame.AutoSearch.Enable(True) |
|---|
| 802 | G2frame.dataFrame.SeqPeakFit.Enable(False) |
|---|
| 803 | G2frame.PickTable = [] |
|---|
| 804 | rowLabels = [] |
|---|
| 805 | PatternId = G2frame.PatternId |
|---|
| 806 | Inst = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Instrument Parameters'))[0] |
|---|
| 807 | for i in range(len(data['peaks'])): rowLabels.append(str(i+1)) |
|---|
| 808 | if 'C' in Inst['Type'][0]: |
|---|
| 809 | colLabels = ['position','refine','intensity','refine','sigma','refine','gamma','refine'] |
|---|
| 810 | Types = [wg.GRID_VALUE_FLOAT+':10,4',wg.GRID_VALUE_BOOL, |
|---|
| 811 | wg.GRID_VALUE_FLOAT+':10,1',wg.GRID_VALUE_BOOL, |
|---|
| 812 | wg.GRID_VALUE_FLOAT+':10,5',wg.GRID_VALUE_BOOL, |
|---|
| 813 | wg.GRID_VALUE_FLOAT+':10,5',wg.GRID_VALUE_BOOL] |
|---|
| 814 | else: |
|---|
| 815 | colLabels = ['position','refine','intensity','refine','alpha','refine', |
|---|
| 816 | 'beta','refine','sigma','refine','gamma','refine'] |
|---|
| 817 | Types = [wg.GRID_VALUE_FLOAT+':10,1',wg.GRID_VALUE_BOOL, |
|---|
| 818 | wg.GRID_VALUE_FLOAT+':10,4',wg.GRID_VALUE_BOOL, |
|---|
| 819 | wg.GRID_VALUE_FLOAT+':10,4',wg.GRID_VALUE_BOOL, |
|---|
| 820 | wg.GRID_VALUE_FLOAT+':10,5',wg.GRID_VALUE_BOOL, |
|---|
| 821 | wg.GRID_VALUE_FLOAT+':10,5',wg.GRID_VALUE_BOOL, |
|---|
| 822 | wg.GRID_VALUE_FLOAT+':10,5',wg.GRID_VALUE_BOOL] |
|---|
| 823 | T = [] |
|---|
| 824 | for peak in data['peaks']: |
|---|
| 825 | T.append(peak[0]) |
|---|
| 826 | D = dict(zip(T,data['peaks'])) |
|---|
| 827 | T.sort() |
|---|
| 828 | if 'T' in Inst['Type'][0]: #want big TOF's first |
|---|
| 829 | T.reverse() |
|---|
| 830 | X = [] |
|---|
| 831 | for key in T: X.append(D[key]) |
|---|
| 832 | data['peaks'] = X |
|---|
| 833 | G2frame.PatternTree.SetItemPyData(G2frame.PickId,data) |
|---|
| 834 | G2frame.PeakTable = G2G.Table(data['peaks'],rowLabels=rowLabels,colLabels=colLabels,types=Types) |
|---|
| 835 | G2frame.dataFrame.SetLabel('Peak List') |
|---|
| 836 | G2frame.dataDisplay = G2G.GSGrid(parent=G2frame.dataFrame) |
|---|
| 837 | G2frame.dataDisplay.SetTable(G2frame.PeakTable, True) |
|---|
| 838 | setBackgroundColors() |
|---|
| 839 | G2frame.dataDisplay.Bind(wg.EVT_GRID_CELL_CHANGE, RefreshPeakGrid) |
|---|
| 840 | G2frame.dataDisplay.Bind(wx.EVT_KEY_DOWN, KeyEditPeakGrid) |
|---|
| 841 | G2frame.dataDisplay.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, onSelectedRow) |
|---|
| 842 | G2frame.dataDisplay.Bind(wg.EVT_GRID_CELL_LEFT_CLICK, onSelectedRow) |
|---|
| 843 | G2frame.dataDisplay.SetMargins(0,0) |
|---|
| 844 | G2frame.dataDisplay.AutoSizeColumns(False) |
|---|
| 845 | G2frame.dataFrame.setSizePosLeft([535,350]) |
|---|
| 846 | G2frame.dataFrame.SendSizeEvent() |
|---|
| 847 | |
|---|
| 848 | ################################################################################ |
|---|
| 849 | ##### Background |
|---|
| 850 | ################################################################################ |
|---|
| 851 | |
|---|
| 852 | def UpdateBackground(G2frame,data): |
|---|
| 853 | '''respond to selection of PWDR background data tree item. |
|---|
| 854 | ''' |
|---|
| 855 | if len(data) < 2: #add Debye diffuse & peaks scattering here |
|---|
| 856 | data.append({'nDebye':0,'debyeTerms':[],'nPeaks':0,'peaksList':[]}) |
|---|
| 857 | if 'nPeaks' not in data[1]: |
|---|
| 858 | data[1].update({'nPeaks':0,'peaksList':[]}) |
|---|
| 859 | |
|---|
| 860 | def OnBackFlagCopy(event): |
|---|
| 861 | flag = data[0][1] |
|---|
| 862 | backDict = data[-1] |
|---|
| 863 | if backDict['nDebye']: |
|---|
| 864 | DBflags = [] |
|---|
| 865 | for term in backDict['debyeTerms']: |
|---|
| 866 | DBflags.append(term[1::2]) |
|---|
| 867 | if backDict['nPeaks']: |
|---|
| 868 | PKflags = [] |
|---|
| 869 | for term in backDict['peaksList']: |
|---|
| 870 | PKflags.append(term[1::2]) |
|---|
| 871 | hst = G2frame.PatternTree.GetItemText(G2frame.PatternId) |
|---|
| 872 | histList = GetHistsLikeSelected(G2frame) |
|---|
| 873 | if not histList: |
|---|
| 874 | G2frame.ErrorDialog('No match','No histograms match '+hst,G2frame.dataFrame) |
|---|
| 875 | return |
|---|
| 876 | dlg = G2G.G2MultiChoiceDialog( |
|---|
| 877 | G2frame.dataFrame, |
|---|
| 878 | 'Copy bkg ref. flags from\n'+str(hst[5:])+' to...', |
|---|
| 879 | 'Copy bkg flags', histList) |
|---|
| 880 | copyList = [] |
|---|
| 881 | try: |
|---|
| 882 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 883 | for i in dlg.GetSelections(): |
|---|
| 884 | copyList.append(histList[i]) |
|---|
| 885 | finally: |
|---|
| 886 | dlg.Destroy() |
|---|
| 887 | for item in copyList: |
|---|
| 888 | Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,item) |
|---|
| 889 | backData = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,Id,'Background')) |
|---|
| 890 | backData[0][1] = copy.copy(flag) |
|---|
| 891 | bkDict = backData[-1] |
|---|
| 892 | if bkDict['nDebye'] == backDict['nDebye']: |
|---|
| 893 | for i,term in enumerate(bkDict['debyeTerms']): |
|---|
| 894 | term[1::2] = copy.copy(DBflags[i]) |
|---|
| 895 | if bkDict['nPeaks'] == backDict['nPeaks']: |
|---|
| 896 | for i,term in enumerate(bkDict['peaksList']): |
|---|
| 897 | term[1::2] = copy.copy(PKflags[i]) |
|---|
| 898 | |
|---|
| 899 | def OnBackCopy(event): |
|---|
| 900 | hst = G2frame.PatternTree.GetItemText(G2frame.PatternId) |
|---|
| 901 | histList = GetHistsLikeSelected(G2frame) |
|---|
| 902 | if not histList: |
|---|
| 903 | G2frame.ErrorDialog('No match','No histograms match '+hst,G2frame.dataFrame) |
|---|
| 904 | return |
|---|
| 905 | copyList = [] |
|---|
| 906 | dlg = G2G.G2MultiChoiceDialog( |
|---|
| 907 | G2frame.dataFrame, |
|---|
| 908 | 'Copy bkg params from\n'+str(hst[5:])+' to...', |
|---|
| 909 | 'Copy parameters', histList) |
|---|
| 910 | try: |
|---|
| 911 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 912 | for i in dlg.GetSelections(): |
|---|
| 913 | copyList.append(histList[i]) |
|---|
| 914 | finally: |
|---|
| 915 | dlg.Destroy() |
|---|
| 916 | for item in copyList: |
|---|
| 917 | Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,item) |
|---|
| 918 | G2frame.PatternTree.SetItemPyData( |
|---|
| 919 | G2gd.GetPatternTreeItemId(G2frame,Id,'Background'),copy.copy(data)) |
|---|
| 920 | |
|---|
| 921 | def OnBkgFit(event): |
|---|
| 922 | def SetInstParms(Inst): |
|---|
| 923 | dataType = Inst['Type'][0] |
|---|
| 924 | insVary = [] |
|---|
| 925 | insNames = [] |
|---|
| 926 | insVals = [] |
|---|
| 927 | for parm in Inst: |
|---|
| 928 | insNames.append(parm) |
|---|
| 929 | insVals.append(Inst[parm][1]) |
|---|
| 930 | if parm in ['U','V','W','X','Y','SH/L','I(L2)/I(L1)','alpha', |
|---|
| 931 | 'beta-0','beta-1','beta-q','sig-0','sig-1','sig-2','sig-q',] and Inst[parm][2]: |
|---|
| 932 | insVary.append(parm) |
|---|
| 933 | instDict = dict(zip(insNames,insVals)) |
|---|
| 934 | instDict['X'] = max(instDict['X'],0.01) |
|---|
| 935 | instDict['Y'] = max(instDict['Y'],0.01) |
|---|
| 936 | if 'SH/L' in instDict: |
|---|
| 937 | instDict['SH/L'] = max(instDict['SH/L'],0.002) |
|---|
| 938 | return dataType,instDict,insVary |
|---|
| 939 | |
|---|
| 940 | PatternId = G2frame.PatternId |
|---|
| 941 | controls = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.root, 'Controls')) |
|---|
| 942 | background = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Background')) |
|---|
| 943 | limits = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits'))[1] |
|---|
| 944 | inst,inst2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Instrument Parameters')) |
|---|
| 945 | # sort the points for convenience and then separate them; extend the range if needed |
|---|
| 946 | background[1]['FixedPoints'] = sorted(background[1]['FixedPoints'],key=lambda pair:pair[0]) |
|---|
| 947 | X = [x for x,y in background[1]['FixedPoints']] |
|---|
| 948 | Y = [y for x,y in background[1]['FixedPoints']] |
|---|
| 949 | if X[0] > limits[0]: |
|---|
| 950 | X = [limits[0]] + X |
|---|
| 951 | Y = [Y[0]] + Y |
|---|
| 952 | if X[-1] < limits[1]: |
|---|
| 953 | X += [limits[1]] |
|---|
| 954 | Y += [Y[-1]] |
|---|
| 955 | # interpolate the fixed points onto the grid of data points within limits |
|---|
| 956 | pwddata = G2frame.PatternTree.GetItemPyData(PatternId)[1] |
|---|
| 957 | xBeg = np.searchsorted(pwddata[0],limits[0]) |
|---|
| 958 | xFin = np.searchsorted(pwddata[0],limits[1]) |
|---|
| 959 | xdata = pwddata[0][xBeg:xFin] |
|---|
| 960 | ydata = si.interp1d(X,Y)(ma.getdata(xdata)) |
|---|
| 961 | #GSASIIpath.IPyBreak() |
|---|
| 962 | W = [1]*len(xdata) |
|---|
| 963 | Z = [0]*len(xdata) |
|---|
| 964 | |
|---|
| 965 | # load instrument and background params |
|---|
| 966 | dataType,insDict,insVary = SetInstParms(inst) |
|---|
| 967 | bakType,bakDict,bakVary = G2pwd.SetBackgroundParms(background) |
|---|
| 968 | # how many background parameters are refined? |
|---|
| 969 | if len(bakVary)*1.5 > len(X): |
|---|
| 970 | msg = ("You are attempting to vary "+str(len(bakVary))+ |
|---|
| 971 | " background terms with only "+str(len(X))+" background points"+ |
|---|
| 972 | "\nAdd more points or reduce the number of terms") |
|---|
| 973 | print msg |
|---|
| 974 | G2frame.ErrorDialog('Too few points',msg) |
|---|
| 975 | return |
|---|
| 976 | |
|---|
| 977 | wx.BeginBusyCursor() |
|---|
| 978 | try: |
|---|
| 979 | G2pwd.DoPeakFit('LSQ',[],background,limits,inst,inst2, |
|---|
| 980 | np.array((xdata,ydata,W,Z,Z,Z)),bakVary,False,controls) |
|---|
| 981 | finally: |
|---|
| 982 | wx.EndBusyCursor() |
|---|
| 983 | # compute the background values and plot them |
|---|
| 984 | parmDict = {} |
|---|
| 985 | bakType,bakDict,bakVary = G2pwd.SetBackgroundParms(background) |
|---|
| 986 | parmDict.update(bakDict) |
|---|
| 987 | parmDict.update(insDict) |
|---|
| 988 | pwddata[3] *= 0 |
|---|
| 989 | pwddata[5] *= 0 |
|---|
| 990 | pwddata[4][xBeg:xFin] = G2pwd.getBackground( |
|---|
| 991 | '',parmDict,bakType,dataType,xdata)[0] |
|---|
| 992 | G2plt.PlotPatterns(G2frame,plotType='PWDR') |
|---|
| 993 | # show the updated background values |
|---|
| 994 | wx.CallLater(100,UpdateBackground,G2frame,data) |
|---|
| 995 | |
|---|
| 996 | def OnBkgClear(event): |
|---|
| 997 | if 'FixedPoints' not in data[1]: |
|---|
| 998 | return |
|---|
| 999 | else: |
|---|
| 1000 | del data[1]['FixedPoints'] |
|---|
| 1001 | G2plt.PlotPatterns(G2frame,plotType='PWDR') |
|---|
| 1002 | |
|---|
| 1003 | def OnPeaksMove(event): |
|---|
| 1004 | if not data[1]['nPeaks']: |
|---|
| 1005 | G2frame.ErrorDialog('Error','No peaks to move') |
|---|
| 1006 | return |
|---|
| 1007 | Peaks = {'peaks':[],'sigDict':{}} |
|---|
| 1008 | for peak in data[1]['peaksList']: |
|---|
| 1009 | Peaks['peaks'].append([peak[0],0,peak[2],0,peak[4],0,peak[6],0]) |
|---|
| 1010 | G2frame.PatternTree.SetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Peak List'),Peaks) |
|---|
| 1011 | |
|---|
| 1012 | def OnMakeRDF(event): |
|---|
| 1013 | dlg = RDFDialog(G2frame) |
|---|
| 1014 | try: |
|---|
| 1015 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1016 | RDFcontrols = dlg.GetSelection() |
|---|
| 1017 | else: |
|---|
| 1018 | return |
|---|
| 1019 | finally: |
|---|
| 1020 | dlg.Destroy() |
|---|
| 1021 | PatternId = G2frame.PatternId |
|---|
| 1022 | background = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Background')) |
|---|
| 1023 | inst,inst2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Instrument Parameters')) |
|---|
| 1024 | pwddata = G2frame.PatternTree.GetItemPyData(PatternId)[1] |
|---|
| 1025 | auxPlot = G2pwd.MakeRDF(RDFcontrols,background,inst,pwddata) |
|---|
| 1026 | # GSASIIpath.IPyBreak() |
|---|
| 1027 | superMinusOne = unichr(0xaf)+unichr(0xb9) |
|---|
| 1028 | for plot in auxPlot: |
|---|
| 1029 | XY = np.array(plot[:2]) |
|---|
| 1030 | if plot[2] == 'D(R)': |
|---|
| 1031 | xlabel = r'$R, \AA$' |
|---|
| 1032 | ylabel = r'$D(R), arb. units$' |
|---|
| 1033 | else: |
|---|
| 1034 | xlabel = r'$Q,\AA$'+superMinusOne |
|---|
| 1035 | ylabel = r'$I(Q)$' |
|---|
| 1036 | G2plt.PlotXY(G2frame,[XY,],Title=plot[2],labelX=xlabel,labelY=ylabel,lines=True) |
|---|
| 1037 | |
|---|
| 1038 | def BackSizer(): |
|---|
| 1039 | |
|---|
| 1040 | def OnNewType(event): |
|---|
| 1041 | data[0][0] = bakType.GetValue() |
|---|
| 1042 | |
|---|
| 1043 | def OnBakRef(event): |
|---|
| 1044 | data[0][1] = bakRef.GetValue() |
|---|
| 1045 | |
|---|
| 1046 | def OnBakTerms(event): |
|---|
| 1047 | data[0][2] = int(bakTerms.GetValue()) |
|---|
| 1048 | M = len(data[0]) |
|---|
| 1049 | N = data[0][2]+3 |
|---|
| 1050 | item = data[0] |
|---|
| 1051 | if N > M: #add terms |
|---|
| 1052 | for i in range(M,N): |
|---|
| 1053 | item.append(0.0) |
|---|
| 1054 | elif N < M: #delete terms |
|---|
| 1055 | for i in range(N,M): |
|---|
| 1056 | del(item[-1]) |
|---|
| 1057 | G2frame.PatternTree.SetItemPyData(BackId,data) |
|---|
| 1058 | #wx.CallAfter(UpdateBackground,G2frame,data) |
|---|
| 1059 | wx.CallLater(100,UpdateBackground,G2frame,data) |
|---|
| 1060 | |
|---|
| 1061 | backSizer = wx.BoxSizer(wx.VERTICAL) |
|---|
| 1062 | topSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 1063 | topSizer.Add(wx.StaticText(G2frame.dataDisplay,-1,' Background function: '),0,WACV) |
|---|
| 1064 | bakType = wx.ComboBox(G2frame.dataDisplay,value=data[0][0], |
|---|
| 1065 | choices=Choices,style=wx.CB_READONLY|wx.CB_DROPDOWN) |
|---|
| 1066 | bakType.Bind(wx.EVT_COMBOBOX, OnNewType) |
|---|
| 1067 | topSizer.Add(bakType) |
|---|
| 1068 | topSizer.Add((5,0),0) |
|---|
| 1069 | bakRef = wx.CheckBox(G2frame.dataDisplay,label=' Refine?') |
|---|
| 1070 | bakRef.SetValue(bool(data[0][1])) |
|---|
| 1071 | bakRef.Bind(wx.EVT_CHECKBOX, OnBakRef) |
|---|
| 1072 | topSizer.Add(bakRef,0,WACV) |
|---|
| 1073 | topSizer.Add(wx.StaticText(G2frame.dataDisplay,-1,' No. coeff.: '),0,WACV) |
|---|
| 1074 | bakTerms = wx.ComboBox(G2frame.dataDisplay,-1,value=str(data[0][2]),choices=[str(i+1) for i in range(36)], |
|---|
| 1075 | style=wx.CB_READONLY|wx.CB_DROPDOWN) |
|---|
| 1076 | bakTerms.Bind(wx.EVT_COMBOBOX,OnBakTerms) |
|---|
| 1077 | topSizer.Add(bakTerms,0,WACV) |
|---|
| 1078 | topSizer.Add((5,0),0) |
|---|
| 1079 | backSizer.Add(topSizer) |
|---|
| 1080 | backSizer.Add(wx.StaticText(G2frame.dataDisplay,-1,' Background coefficients:'),0,WACV) |
|---|
| 1081 | bakSizer = wx.FlexGridSizer(0,5,5,5) |
|---|
| 1082 | for i,value in enumerate(data[0][3:]): |
|---|
| 1083 | bakVal = G2G.ValidatedTxtCtrl(G2frame.dataDisplay,data[0],i+3,nDig=(10,4),typeHint=float) |
|---|
| 1084 | bakSizer.Add(bakVal,0,WACV) |
|---|
| 1085 | backSizer.Add(bakSizer) |
|---|
| 1086 | return backSizer |
|---|
| 1087 | |
|---|
| 1088 | def DebyeSizer(): |
|---|
| 1089 | |
|---|
| 1090 | def OnDebTerms(event): |
|---|
| 1091 | data[1]['nDebye'] = int(debTerms.GetValue()) |
|---|
| 1092 | M = len(data[1]['debyeTerms']) |
|---|
| 1093 | N = data[1]['nDebye'] |
|---|
| 1094 | if N > M: #add terms |
|---|
| 1095 | for i in range(M,N): |
|---|
| 1096 | data[1]['debyeTerms'].append([1.0,False,1.0,False,0.010,False]) |
|---|
| 1097 | elif N < M: #delete terms |
|---|
| 1098 | for i in range(N,M): |
|---|
| 1099 | del(data[1]['debyeTerms'][-1]) |
|---|
| 1100 | #wx.CallAfter(UpdateBackground,G2frame,data) |
|---|
| 1101 | wx.CallLater(100,UpdateBackground,G2frame,data) |
|---|
| 1102 | |
|---|
| 1103 | def KeyEditPeakGrid(event): |
|---|
| 1104 | colList = debyeGrid.GetSelectedCols() |
|---|
| 1105 | if event.GetKeyCode() == wx.WXK_RETURN: |
|---|
| 1106 | event.Skip(True) |
|---|
| 1107 | elif event.GetKeyCode() == wx.WXK_CONTROL: |
|---|
| 1108 | event.Skip(True) |
|---|
| 1109 | elif event.GetKeyCode() == wx.WXK_SHIFT: |
|---|
| 1110 | event.Skip(True) |
|---|
| 1111 | elif colList: |
|---|
| 1112 | debyeGrid.ClearSelection() |
|---|
| 1113 | key = event.GetKeyCode() |
|---|
| 1114 | for col in colList: |
|---|
| 1115 | if debyeTable.GetTypeName(0,col) == wg.GRID_VALUE_BOOL: |
|---|
| 1116 | if key == 89: #'Y' |
|---|
| 1117 | for row in range(debyeGrid.GetNumberRows()): data[1]['debyeTerms'][row][col]=True |
|---|
| 1118 | elif key == 78: #'N' |
|---|
| 1119 | for row in range(debyeGrid.GetNumberRows()): data[1]['debyeTerms'][row][col]=False |
|---|
| 1120 | |
|---|
| 1121 | |
|---|
| 1122 | debSizer = wx.BoxSizer(wx.VERTICAL) |
|---|
| 1123 | topSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 1124 | topSizer.Add(wx.StaticText(G2frame.dataDisplay,-1,' Debye scattering: '),0,WACV) |
|---|
| 1125 | topSizer.Add(wx.StaticText(G2frame.dataDisplay,-1,' No. coeff.: '),0,WACV) |
|---|
| 1126 | debTerms = wx.ComboBox(G2frame.dataDisplay,-1,value=str(data[1]['nDebye']),choices=[str(i) for i in range(12)], |
|---|
| 1127 | style=wx.CB_READONLY|wx.CB_DROPDOWN) |
|---|
| 1128 | debTerms.Bind(wx.EVT_COMBOBOX,OnDebTerms) |
|---|
| 1129 | topSizer.Add(debTerms,0,WACV) |
|---|
| 1130 | topSizer.Add((5,0),0) |
|---|
| 1131 | debSizer.Add(topSizer) |
|---|
| 1132 | if data[1]['nDebye']: |
|---|
| 1133 | debSizer.Add(wx.StaticText(G2frame.dataDisplay,-1,' Debye diffuse terms:'),0,WACV) |
|---|
| 1134 | rowLabels = [] |
|---|
| 1135 | for i in range(len(data[1]['debyeTerms'])): rowLabels.append(str(i)) |
|---|
| 1136 | colLabels = ['A','refine','R','refine','U','refine'] |
|---|
| 1137 | Types = [wg.GRID_VALUE_FLOAT+':10,2',wg.GRID_VALUE_BOOL, |
|---|
| 1138 | wg.GRID_VALUE_FLOAT+':10,3',wg.GRID_VALUE_BOOL, |
|---|
| 1139 | wg.GRID_VALUE_FLOAT+':10,5',wg.GRID_VALUE_BOOL] |
|---|
| 1140 | debyeTable = G2G.Table(data[1]['debyeTerms'],rowLabels=rowLabels,colLabels=colLabels,types=Types) |
|---|
| 1141 | debyeGrid = G2G.GSGrid(parent=G2frame.dataDisplay) |
|---|
| 1142 | debyeGrid.SetTable(debyeTable, True) |
|---|
| 1143 | debyeGrid.Bind(wx.EVT_KEY_DOWN, KeyEditPeakGrid) |
|---|
| 1144 | debyeGrid.AutoSizeColumns(False) |
|---|
| 1145 | debSizer.Add(debyeGrid) |
|---|
| 1146 | return debSizer |
|---|
| 1147 | |
|---|
| 1148 | def PeaksSizer(): |
|---|
| 1149 | |
|---|
| 1150 | def OnPeaks(event): |
|---|
| 1151 | data[1]['nPeaks'] = int(peaks.GetValue()) |
|---|
| 1152 | M = len(data[1]['peaksList']) |
|---|
| 1153 | N = data[1]['nPeaks'] |
|---|
| 1154 | if N > M: #add terms |
|---|
| 1155 | for i in range(M,N): |
|---|
| 1156 | data[1]['peaksList'].append([1.0,False,1.0,False,0.10,False,0.10,False]) |
|---|
| 1157 | elif N < M: #delete terms |
|---|
| 1158 | for i in range(N,M): |
|---|
| 1159 | del(data[1]['peaksList'][-1]) |
|---|
| 1160 | #wx.CallAfter(UpdateBackground,G2frame,data) |
|---|
| 1161 | wx.CallLater(100,UpdateBackground,G2frame,data) |
|---|
| 1162 | |
|---|
| 1163 | def KeyEditPeakGrid(event): |
|---|
| 1164 | colList = peaksGrid.GetSelectedCols() |
|---|
| 1165 | if event.GetKeyCode() == wx.WXK_RETURN: |
|---|
| 1166 | event.Skip(True) |
|---|
| 1167 | elif event.GetKeyCode() == wx.WXK_CONTROL: |
|---|
| 1168 | event.Skip(True) |
|---|
| 1169 | elif event.GetKeyCode() == wx.WXK_SHIFT: |
|---|
| 1170 | event.Skip(True) |
|---|
| 1171 | elif colList: |
|---|
| 1172 | peaksGrid.ClearSelection() |
|---|
| 1173 | key = event.GetKeyCode() |
|---|
| 1174 | for col in colList: |
|---|
| 1175 | if peaksTable.GetTypeName(0,col) == wg.GRID_VALUE_BOOL: |
|---|
| 1176 | if key == 89: #'Y' |
|---|
| 1177 | for row in range(peaksGrid.GetNumberRows()): data[1]['peaksList'][row][col]=True |
|---|
| 1178 | elif key == 78: #'N' |
|---|
| 1179 | for row in range(peaksGrid.GetNumberRows()): data[1]['peaksList'][row][col]=False |
|---|
| 1180 | |
|---|
| 1181 | peaksSizer = wx.BoxSizer(wx.VERTICAL) |
|---|
| 1182 | topSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 1183 | topSizer.Add(wx.StaticText(G2frame.dataDisplay,-1,' Peaks in background: '),0,WACV) |
|---|
| 1184 | topSizer.Add(wx.StaticText(G2frame.dataDisplay,-1,' No. peaks: '),0,WACV) |
|---|
| 1185 | peaks = wx.ComboBox(G2frame.dataDisplay,-1,value=str(data[1]['nPeaks']),choices=[str(i) for i in range(30)], |
|---|
| 1186 | style=wx.CB_READONLY|wx.CB_DROPDOWN) |
|---|
| 1187 | peaks.Bind(wx.EVT_COMBOBOX,OnPeaks) |
|---|
| 1188 | topSizer.Add(peaks,0,WACV) |
|---|
| 1189 | topSizer.Add((5,0),0) |
|---|
| 1190 | peaksSizer.Add(topSizer) |
|---|
| 1191 | if data[1]['nPeaks']: |
|---|
| 1192 | peaksSizer.Add(wx.StaticText(G2frame.dataDisplay,-1,' Peak list:'),0,WACV) |
|---|
| 1193 | rowLabels = [] |
|---|
| 1194 | for i in range(len(data[1]['peaksList'])): rowLabels.append(str(i)) |
|---|
| 1195 | colLabels = ['pos','refine','int','refine','sig','refine','gam','refine'] |
|---|
| 1196 | Types = [wg.GRID_VALUE_FLOAT+':10,2',wg.GRID_VALUE_BOOL, |
|---|
| 1197 | wg.GRID_VALUE_FLOAT+':10,3',wg.GRID_VALUE_BOOL, |
|---|
| 1198 | wg.GRID_VALUE_FLOAT+':10,3',wg.GRID_VALUE_BOOL, |
|---|
| 1199 | wg.GRID_VALUE_FLOAT+':10,5',wg.GRID_VALUE_BOOL] |
|---|
| 1200 | peaksTable = G2G.Table(data[1]['peaksList'],rowLabels=rowLabels,colLabels=colLabels,types=Types) |
|---|
| 1201 | peaksGrid = G2G.GSGrid(parent=G2frame.dataDisplay) |
|---|
| 1202 | peaksGrid.SetTable(peaksTable, True) |
|---|
| 1203 | peaksGrid.Bind(wx.EVT_KEY_DOWN, KeyEditPeakGrid) |
|---|
| 1204 | peaksGrid.AutoSizeColumns(False) |
|---|
| 1205 | peaksSizer.Add(peaksGrid) |
|---|
| 1206 | return peaksSizer |
|---|
| 1207 | |
|---|
| 1208 | if G2frame.dataDisplay: |
|---|
| 1209 | G2frame.dataFrame.DestroyChildren() |
|---|
| 1210 | G2frame.dataDisplay = wx.Panel(G2frame.dataFrame) |
|---|
| 1211 | G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.BackMenu) |
|---|
| 1212 | G2frame.dataFrame.SetLabel('Background') |
|---|
| 1213 | if not G2frame.dataFrame.GetStatusBar(): |
|---|
| 1214 | G2frame.dataFrame.CreateStatusBar() |
|---|
| 1215 | G2frame.Bind(wx.EVT_MENU,OnBackCopy,id=G2gd.wxID_BACKCOPY) |
|---|
| 1216 | G2frame.Bind(wx.EVT_MENU,OnBackFlagCopy,id=G2gd.wxID_BACKFLAGCOPY) |
|---|
| 1217 | G2frame.Bind(wx.EVT_MENU,OnPeaksMove,id=G2gd.wxID_PEAKSMOVE) |
|---|
| 1218 | G2frame.Bind(wx.EVT_MENU,OnMakeRDF,id=G2gd.wxID_MAKEBACKRDF) |
|---|
| 1219 | G2frame.Bind(wx.EVT_MENU,OnBkgFit,id=G2frame.dataFrame.wxID_BackPts['Fit']) |
|---|
| 1220 | G2frame.Bind(wx.EVT_MENU,OnBkgClear,id=G2frame.dataFrame.wxID_BackPts['Clear']) |
|---|
| 1221 | BackId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Background') |
|---|
| 1222 | Choices = ['chebyschev','cosine','Q^2 power series','Q^-2 power series','lin interpolate','inv interpolate','log interpolate'] |
|---|
| 1223 | mainSizer = wx.BoxSizer(wx.VERTICAL) |
|---|
| 1224 | mainSizer.Add(BackSizer()) |
|---|
| 1225 | mainSizer.Add((0,5),0) |
|---|
| 1226 | mainSizer.Add(DebyeSizer()) |
|---|
| 1227 | mainSizer.Add((0,5),0) |
|---|
| 1228 | mainSizer.Add(PeaksSizer()) |
|---|
| 1229 | mainSizer.Layout() |
|---|
| 1230 | G2frame.dataDisplay.SetSizer(mainSizer) |
|---|
| 1231 | Size = mainSizer.Fit(G2frame.dataFrame) |
|---|
| 1232 | G2frame.dataDisplay.SetSize(Size) |
|---|
| 1233 | G2frame.dataFrame.setSizePosLeft(Size) |
|---|
| 1234 | |
|---|
| 1235 | ################################################################################ |
|---|
| 1236 | ##### Limits |
|---|
| 1237 | ################################################################################ |
|---|
| 1238 | |
|---|
| 1239 | def UpdateLimitsGrid(G2frame, data,plottype): |
|---|
| 1240 | '''respond to selection of PWDR Limits data tree item. |
|---|
| 1241 | ''' |
|---|
| 1242 | def LimitSizer(): |
|---|
| 1243 | limits = wx.FlexGridSizer(2,3,0,5) |
|---|
| 1244 | labels = ['Tmin','Tmax'] |
|---|
| 1245 | for i in [0,1]: |
|---|
| 1246 | limits.Add(wx.StaticText(G2frame.dataDisplay,label=' Original %s: %.4f'%(labels[0],data[0][i])),0,WACV) |
|---|
| 1247 | limits.Add(wx.StaticText(G2frame.dataDisplay,label=' New: '),0,WACV) |
|---|
| 1248 | limits.Add(G2G.ValidatedTxtCtrl(G2frame.dataDisplay,data[1],i, \ |
|---|
| 1249 | min=data[0][0],max=data[0][1],nDig=(10,4),typeHint=float,OnLeave=AfterChange)) |
|---|
| 1250 | return limits |
|---|
| 1251 | |
|---|
| 1252 | def AfterChange(invalid,value,tc): |
|---|
| 1253 | if invalid: return |
|---|
| 1254 | plottype = G2frame.PatternTree.GetItemText(G2frame.PatternId)[:4] |
|---|
| 1255 | # print 'new plot' |
|---|
| 1256 | wx.CallAfter(G2plt.PlotPatterns,G2frame,newPlot=False,plotType=plottype) #unfortunately this resets the plot width |
|---|
| 1257 | |
|---|
| 1258 | def ExclSizer(): |
|---|
| 1259 | |
|---|
| 1260 | def OnDelExcl(event): |
|---|
| 1261 | Obj = event.GetEventObject() |
|---|
| 1262 | item = Indx[Obj.GetId()] |
|---|
| 1263 | del(data[item+2]) |
|---|
| 1264 | G2plt.PlotPatterns(G2frame,newPlot=False,plotType=plottype) |
|---|
| 1265 | wx.CallAfter(UpdateLimitsGrid,G2frame,data,plottype) |
|---|
| 1266 | |
|---|
| 1267 | Indx = {} |
|---|
| 1268 | excl = wx.FlexGridSizer(0,3,0,5) |
|---|
| 1269 | excl.Add(wx.StaticText(G2frame.dataDisplay,label=' From: '),0,WACV) |
|---|
| 1270 | excl.Add(wx.StaticText(G2frame.dataDisplay,label=' To: '),0,WACV) |
|---|
| 1271 | excl.Add(wx.StaticText(G2frame.dataDisplay,label=' Delete?: '),0,WACV) |
|---|
| 1272 | for id,item in enumerate(data[2:]): |
|---|
| 1273 | for i in [0,1]: |
|---|
| 1274 | excl.Add(G2G.ValidatedTxtCtrl(G2frame.dataDisplay,item,i, \ |
|---|
| 1275 | min=data[0][0],max=data[0][1],nDig=(10,4),typeHint=float,OnLeave=AfterChange)) |
|---|
| 1276 | delExcl = wx.CheckBox(G2frame.dataDisplay,label='') |
|---|
| 1277 | Indx[delExcl.GetId()] = id |
|---|
| 1278 | delExcl.Bind(wx.EVT_CHECKBOX,OnDelExcl) |
|---|
| 1279 | excl.Add(delExcl,0,WACV) |
|---|
| 1280 | return excl |
|---|
| 1281 | |
|---|
| 1282 | def OnLimitCopy(event): |
|---|
| 1283 | hst = G2frame.PatternTree.GetItemText(G2frame.PatternId) |
|---|
| 1284 | histList = GetHistsLikeSelected(G2frame) |
|---|
| 1285 | if not histList: |
|---|
| 1286 | G2frame.ErrorDialog('No match','No histograms match '+hst,G2frame.dataFrame) |
|---|
| 1287 | return |
|---|
| 1288 | dlg = G2G.G2MultiChoiceDialog( |
|---|
| 1289 | G2frame.dataFrame, |
|---|
| 1290 | 'Copy limits from\n'+str(hst[5:])+' to...', |
|---|
| 1291 | 'Copy limits', histList) |
|---|
| 1292 | try: |
|---|
| 1293 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1294 | for i in dlg.GetSelections(): |
|---|
| 1295 | item = histList[i] |
|---|
| 1296 | Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,item) |
|---|
| 1297 | G2frame.PatternTree.SetItemPyData( |
|---|
| 1298 | G2gd.GetPatternTreeItemId(G2frame,Id,'Limits'),copy.copy(data)) |
|---|
| 1299 | finally: |
|---|
| 1300 | dlg.Destroy() |
|---|
| 1301 | |
|---|
| 1302 | def OnAddExcl(event): |
|---|
| 1303 | G2frame.ifGetExclude = True |
|---|
| 1304 | print 'Add excluded region' |
|---|
| 1305 | |
|---|
| 1306 | def Draw(): |
|---|
| 1307 | mainSizer = wx.BoxSizer(wx.VERTICAL) |
|---|
| 1308 | mainSizer.Add(LimitSizer()) |
|---|
| 1309 | if len(data)>2: |
|---|
| 1310 | mainSizer.Add((0,5),0) |
|---|
| 1311 | mainSizer.Add(wx.StaticText(G2frame.dataFrame,label=' Excluded regions:'),0,WACV) |
|---|
| 1312 | mainSizer.Add(ExclSizer()) |
|---|
| 1313 | mainSizer.Layout() |
|---|
| 1314 | G2frame.dataDisplay.SetSizer(mainSizer) |
|---|
| 1315 | Size = mainSizer.Fit(G2frame.dataFrame) |
|---|
| 1316 | G2frame.dataDisplay.SetSize(Size) |
|---|
| 1317 | G2frame.dataFrame.setSizePosLeft(Size) |
|---|
| 1318 | |
|---|
| 1319 | |
|---|
| 1320 | if G2frame.dataDisplay: |
|---|
| 1321 | G2frame.dataFrame.DestroyChildren() |
|---|
| 1322 | G2frame.ifGetExclude = False |
|---|
| 1323 | G2frame.dataDisplay = wx.Panel(G2frame.dataFrame) |
|---|
| 1324 | G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.LimitMenu) |
|---|
| 1325 | G2frame.dataFrame.SetLabel('Limits') |
|---|
| 1326 | if not G2frame.dataFrame.GetStatusBar(): |
|---|
| 1327 | G2frame.dataFrame.CreateStatusBar() |
|---|
| 1328 | G2frame.Bind(wx.EVT_MENU,OnLimitCopy,id=G2gd.wxID_LIMITCOPY) |
|---|
| 1329 | G2frame.Bind(wx.EVT_MENU,OnAddExcl,id=G2gd.wxID_ADDEXCLREGION) |
|---|
| 1330 | Draw() |
|---|
| 1331 | |
|---|
| 1332 | |
|---|
| 1333 | |
|---|
| 1334 | ################################################################################ |
|---|
| 1335 | ##### Instrument parameters |
|---|
| 1336 | ################################################################################ |
|---|
| 1337 | |
|---|
| 1338 | def UpdateInstrumentGrid(G2frame,data): |
|---|
| 1339 | '''respond to selection of PWDR/SASD Instrument Parameters |
|---|
| 1340 | data tree item. |
|---|
| 1341 | ''' |
|---|
| 1342 | if 'Bank' not in data: #get it from name; absent for default parms selection |
|---|
| 1343 | hst = G2frame.PatternTree.GetItemText(G2frame.PatternId) |
|---|
| 1344 | if 'Bank' in hst: |
|---|
| 1345 | bank = int(hst.split('Bank')[1].split('_')[0]) |
|---|
| 1346 | data['Bank'] = [bank,bank,0] |
|---|
| 1347 | else: |
|---|
| 1348 | data['Bank'] = [1,1,0] |
|---|
| 1349 | |
|---|
| 1350 | def keycheck(keys): |
|---|
| 1351 | good = [] |
|---|
| 1352 | for key in keys: |
|---|
| 1353 | if key in ['Type','Bank','U','V','W','X','Y','SH/L','I(L2)/I(L1)','alpha', |
|---|
| 1354 | 'beta-0','beta-1','beta-q','sig-0','sig-1','sig-2','sig-q','Polariz.', |
|---|
| 1355 | 'Lam','Azimuth','2-theta','fltPath','difC','difA','difB','Zero','Lam1','Lam2']: |
|---|
| 1356 | good.append(key) |
|---|
| 1357 | return good |
|---|
| 1358 | |
|---|
| 1359 | def updateData(inst,ref): |
|---|
| 1360 | data = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame, |
|---|
| 1361 | G2frame.PatternId,'Instrument Parameters'))[0] |
|---|
| 1362 | for item in data: |
|---|
| 1363 | try: |
|---|
| 1364 | data[item] = [data[item][0],inst[item],ref[item]] |
|---|
| 1365 | except KeyError: |
|---|
| 1366 | try: |
|---|
| 1367 | data[item] = [data[item][0],inst[item]] |
|---|
| 1368 | except KeyError: |
|---|
| 1369 | pass #skip 'Polariz.' for N-data |
|---|
| 1370 | |
|---|
| 1371 | def RefreshInstrumentGrid(event,doAnyway=False): |
|---|
| 1372 | if doAnyway or event.GetRow() == 1: |
|---|
| 1373 | peaks = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Peak List')) |
|---|
| 1374 | newpeaks = [] |
|---|
| 1375 | for peak in peaks['peaks']: |
|---|
| 1376 | newpeaks.append(G2mth.setPeakparms(data,Inst2,peak[0],peak[2])) |
|---|
| 1377 | peaks['peaks'] = newpeaks |
|---|
| 1378 | G2frame.PatternTree.SetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Peak List'),peaks) |
|---|
| 1379 | |
|---|
| 1380 | def OnCalibrate(event): |
|---|
| 1381 | Pattern = G2frame.PatternTree.GetItemPyData(G2frame.PatternId) |
|---|
| 1382 | xye = ma.array(ma.getdata(Pattern[1])) |
|---|
| 1383 | cw = np.diff(xye[0]) |
|---|
| 1384 | IndexPeaks = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Index Peak List')) |
|---|
| 1385 | if not len(IndexPeaks[0]): |
|---|
| 1386 | G2frame.ErrorDialog('Can not calibrate','Index Peak List empty') |
|---|
| 1387 | return |
|---|
| 1388 | if not np.any(IndexPeaks[1]): |
|---|
| 1389 | G2frame.ErrorDialog('Can not calibrate','Peak positions not refined') |
|---|
| 1390 | return False |
|---|
| 1391 | Ok = False |
|---|
| 1392 | for peak in IndexPeaks[0]: |
|---|
| 1393 | if peak[2] and peak[3]: |
|---|
| 1394 | Ok = True |
|---|
| 1395 | if not Ok: |
|---|
| 1396 | G2frame.ErrorDialog('Can not calibrate','Index Peak List not indexed') |
|---|
| 1397 | return |
|---|
| 1398 | if G2pwd.DoCalibInst(IndexPeaks,data): |
|---|
| 1399 | UpdateInstrumentGrid(G2frame,data) |
|---|
| 1400 | XY = [] |
|---|
| 1401 | Sigs = [] |
|---|
| 1402 | for ip,peak in enumerate(IndexPeaks[0]): |
|---|
| 1403 | if peak[2] and peak[3]: |
|---|
| 1404 | binwid = cw[np.searchsorted(xye[0],peak[0])] |
|---|
| 1405 | XY.append([peak[-1],peak[0],binwid]) |
|---|
| 1406 | Sigs.append(IndexPeaks[1][ip]) |
|---|
| 1407 | if len(XY): |
|---|
| 1408 | XY = np.array(XY) |
|---|
| 1409 | G2plt.PlotCalib(G2frame,data,XY,Sigs,newPlot=True) |
|---|
| 1410 | else: |
|---|
| 1411 | G2frame.ErrorDialog('Can not calibrate','Nothing selected for refinement') |
|---|
| 1412 | |
|---|
| 1413 | def OnLoad(event): |
|---|
| 1414 | '''Loads instrument parameters from a G2 .instprm file |
|---|
| 1415 | in response to the Instrument Parameters-Operations/Load Profile menu |
|---|
| 1416 | If instprm file has multiple banks each with header #Bank n: ..., this |
|---|
| 1417 | finds matching bank no. to load - rejects nonmatches. |
|---|
| 1418 | |
|---|
| 1419 | Note that similar code is found in ReadPowderInstprm (GSASII.py) |
|---|
| 1420 | ''' |
|---|
| 1421 | data = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame, |
|---|
| 1422 | G2frame.PatternId,'Instrument Parameters'))[0] |
|---|
| 1423 | bank = data['Bank'][0] |
|---|
| 1424 | pth = G2G.GetImportPath(G2frame) |
|---|
| 1425 | if not pth: pth = '.' |
|---|
| 1426 | dlg = wx.FileDialog(G2frame, 'Choose GSAS-II instrument parameters file', pth, '', |
|---|
| 1427 | 'instrument parameter files (*.instprm)|*.instprm',wx.OPEN) |
|---|
| 1428 | try: |
|---|
| 1429 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1430 | filename = dlg.GetPath() |
|---|
| 1431 | File = open(filename,'r') |
|---|
| 1432 | S = File.readline() |
|---|
| 1433 | newItems = [] |
|---|
| 1434 | newVals = [] |
|---|
| 1435 | Found = False |
|---|
| 1436 | while S: |
|---|
| 1437 | if S[0] == '#': |
|---|
| 1438 | if Found: |
|---|
| 1439 | break |
|---|
| 1440 | if 'Bank' in S: |
|---|
| 1441 | if bank == int(S.split(':')[0].split()[1]): |
|---|
| 1442 | S = File.readline() |
|---|
| 1443 | continue |
|---|
| 1444 | else: |
|---|
| 1445 | S = File.readline() |
|---|
| 1446 | while S and '#Bank' not in S: |
|---|
| 1447 | S = File.readline() |
|---|
| 1448 | continue |
|---|
| 1449 | else: #a non #Bank file |
|---|
| 1450 | S = File.readline() |
|---|
| 1451 | continue |
|---|
| 1452 | Found = True |
|---|
| 1453 | [item,val] = S[:-1].split(':') |
|---|
| 1454 | newItems.append(item) |
|---|
| 1455 | try: |
|---|
| 1456 | newVals.append(float(val)) |
|---|
| 1457 | except ValueError: |
|---|
| 1458 | newVals.append(val) |
|---|
| 1459 | S = File.readline() |
|---|
| 1460 | File.close() |
|---|
| 1461 | if Found: |
|---|
| 1462 | Inst,Inst2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId,'Instrument Parameters')) |
|---|
| 1463 | if 'Bank' not in Inst: #patch for old .instprm files - may cause faults for TOF data |
|---|
| 1464 | Inst['Bank'] = [1,1,0] |
|---|
| 1465 | data = G2IO.makeInstDict(newItems,newVals,len(newVals)*[False,]) |
|---|
| 1466 | G2frame.PatternTree.SetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId,'Instrument Parameters'),[data,Inst2]) |
|---|
| 1467 | RefreshInstrumentGrid(event,doAnyway=True) #to get peaks updated |
|---|
| 1468 | else: |
|---|
| 1469 | G2frame.ErrorDialog('No match','Bank %d not in %s'%(bank,filename),G2frame.dataFrame) |
|---|
| 1470 | UpdateInstrumentGrid(G2frame,data) |
|---|
| 1471 | G2plt.PlotPeakWidths(G2frame) |
|---|
| 1472 | finally: |
|---|
| 1473 | dlg.Destroy() |
|---|
| 1474 | |
|---|
| 1475 | def OnSave(event): |
|---|
| 1476 | '''Respond to the Instrument Parameters Operations/Save Profile menu |
|---|
| 1477 | item: writes current parameters to a .instprm file |
|---|
| 1478 | It does not write Bank n: on # line & thus can be used any time w/o clash of bank nos. |
|---|
| 1479 | ''' |
|---|
| 1480 | pth = G2G.GetExportPath(G2frame) |
|---|
| 1481 | dlg = wx.FileDialog(G2frame, 'Choose GSAS-II instrument parameters file', pth, '', |
|---|
| 1482 | 'instrument parameter files (*.instprm)|*.instprm',wx.FD_SAVE|wx.FD_OVERWRITE_PROMPT) |
|---|
| 1483 | try: |
|---|
| 1484 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1485 | filename = dlg.GetPath() |
|---|
| 1486 | # make sure extension is .instprm |
|---|
| 1487 | filename = os.path.splitext(filename)[0]+'.instprm' |
|---|
| 1488 | File = open(filename,'w') |
|---|
| 1489 | File.write("#GSAS-II instrument parameter file; do not add/delete items!\n") |
|---|
| 1490 | for item in data: |
|---|
| 1491 | File.write(item+':'+str(data[item][1])+'\n') |
|---|
| 1492 | File.close() |
|---|
| 1493 | print 'Instrument parameters saved to: '+filename |
|---|
| 1494 | finally: |
|---|
| 1495 | dlg.Destroy() |
|---|
| 1496 | |
|---|
| 1497 | def OnSaveAll(event): |
|---|
| 1498 | '''Respond to the Instrument Parameters Operations/Save all Profile menu & writes |
|---|
| 1499 | selected inst parms. across multiple banks into a single file |
|---|
| 1500 | Each block starts with #Bank n: GSAS-II instrument... where n is bank no. |
|---|
| 1501 | item: writes parameters from selected PWDR entries to a .instprm file |
|---|
| 1502 | ''' |
|---|
| 1503 | hst = G2frame.PatternTree.GetItemText(G2frame.PatternId) |
|---|
| 1504 | histList = GetHistsLikeSelected(G2frame) |
|---|
| 1505 | histList.insert(0,hst) |
|---|
| 1506 | saveList = [] |
|---|
| 1507 | dlg = G2G.G2MultiChoiceDialog( |
|---|
| 1508 | G2frame.dataFrame, |
|---|
| 1509 | 'Save instrument parameters from', |
|---|
| 1510 | 'Save instrument parameters', histList) |
|---|
| 1511 | try: |
|---|
| 1512 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1513 | for i in dlg.GetSelections(): |
|---|
| 1514 | saveList.append(histList[i]) |
|---|
| 1515 | finally: |
|---|
| 1516 | dlg.Destroy() |
|---|
| 1517 | pth = G2G.GetExportPath(G2frame) |
|---|
| 1518 | dlg = wx.FileDialog(G2frame, 'Choose GSAS-II instrument parameters file', pth, '', |
|---|
| 1519 | 'instrument parameter files (*.instprm)|*.instprm',wx.FD_SAVE|wx.FD_OVERWRITE_PROMPT) |
|---|
| 1520 | try: |
|---|
| 1521 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1522 | filename = dlg.GetPath() |
|---|
| 1523 | # make sure extension is .instprm |
|---|
| 1524 | filename = os.path.splitext(filename)[0]+'.instprm' |
|---|
| 1525 | File = open(filename,'w') |
|---|
| 1526 | for hist in saveList: |
|---|
| 1527 | Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,hist) |
|---|
| 1528 | inst = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,Id,'Instrument Parameters'))[0] |
|---|
| 1529 | if 'Bank' not in inst: #patch |
|---|
| 1530 | bank = 1 |
|---|
| 1531 | if 'Bank' in hist: |
|---|
| 1532 | bank = int(hist.split('Bank')[1]) |
|---|
| 1533 | inst['Bank'] = [bank,bank,0] |
|---|
| 1534 | bank = inst['Bank'][0] |
|---|
| 1535 | File.write("#Bank %d: GSAS-II instrument parameter file; do not add/delete items!\n"%(bank)) |
|---|
| 1536 | for item in inst: |
|---|
| 1537 | File.write(item+':'+str(inst[item][1])+'\n') |
|---|
| 1538 | File.close() |
|---|
| 1539 | finally: |
|---|
| 1540 | dlg.Destroy() |
|---|
| 1541 | |
|---|
| 1542 | def OnReset(event): |
|---|
| 1543 | insVal.update(insDef) |
|---|
| 1544 | updateData(insVal,insRef) |
|---|
| 1545 | RefreshInstrumentGrid(event,doAnyway=True) #to get peaks updated |
|---|
| 1546 | UpdateInstrumentGrid(G2frame,data) |
|---|
| 1547 | G2plt.PlotPeakWidths(G2frame) |
|---|
| 1548 | |
|---|
| 1549 | def OnInstFlagCopy(event): |
|---|
| 1550 | hst = G2frame.PatternTree.GetItemText(G2frame.PatternId) |
|---|
| 1551 | histList = GetHistsLikeSelected(G2frame) |
|---|
| 1552 | if not histList: |
|---|
| 1553 | G2frame.ErrorDialog('No match','No histograms match '+hst,G2frame.dataFrame) |
|---|
| 1554 | return |
|---|
| 1555 | keys = data.keys() |
|---|
| 1556 | try: |
|---|
| 1557 | keys.remove('Source') |
|---|
| 1558 | except ValueError: |
|---|
| 1559 | pass |
|---|
| 1560 | flags = dict(zip(keys,[data[key][2] for key in keys])) |
|---|
| 1561 | instType = data['Type'][0] |
|---|
| 1562 | copyList = [] |
|---|
| 1563 | dlg = G2G.G2MultiChoiceDialog( |
|---|
| 1564 | G2frame.dataFrame, |
|---|
| 1565 | 'Copy inst ref. flags from\n'+hst[5:], |
|---|
| 1566 | 'Copy refinement flags', histList) |
|---|
| 1567 | try: |
|---|
| 1568 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1569 | for i in dlg.GetSelections(): |
|---|
| 1570 | copyList.append(histList[i]) |
|---|
| 1571 | finally: |
|---|
| 1572 | dlg.Destroy() |
|---|
| 1573 | for item in copyList: |
|---|
| 1574 | Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,item) |
|---|
| 1575 | instData = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,Id,'Instrument Parameters'))[0] |
|---|
| 1576 | if 'Bank' not in instData: |
|---|
| 1577 | instData['Bank'] = [1,1,0] |
|---|
| 1578 | # GSASIIpath.IPyBreak() |
|---|
| 1579 | if len(data) == len(instData) and instType == instData['Type'][0]: #don't mix data types or lam & lam1/lam2 parms! |
|---|
| 1580 | for item in instData: |
|---|
| 1581 | if item not in ['Source',]: |
|---|
| 1582 | instData[item][2] = copy.copy(flags[item]) |
|---|
| 1583 | else: |
|---|
| 1584 | print item+' not copied - instrument parameters not commensurate' |
|---|
| 1585 | |
|---|
| 1586 | def OnInstCopy(event): |
|---|
| 1587 | #need fix for dictionary |
|---|
| 1588 | hst = G2frame.PatternTree.GetItemText(G2frame.PatternId) |
|---|
| 1589 | histList = GetHistsLikeSelected(G2frame) |
|---|
| 1590 | if not histList: |
|---|
| 1591 | G2frame.ErrorDialog('No match','No histograms match '+hst,G2frame.dataFrame) |
|---|
| 1592 | return |
|---|
| 1593 | copyList = [] |
|---|
| 1594 | instType = data['Type'][0] |
|---|
| 1595 | dlg = G2G.G2MultiChoiceDialog( |
|---|
| 1596 | G2frame.dataFrame, |
|---|
| 1597 | 'Copy inst params from\n'+hst, |
|---|
| 1598 | 'Copy parameters', histList) |
|---|
| 1599 | try: |
|---|
| 1600 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1601 | for i in dlg.GetSelections(): |
|---|
| 1602 | copyList.append(histList[i]) |
|---|
| 1603 | finally: |
|---|
| 1604 | dlg.Destroy() |
|---|
| 1605 | for item in copyList: |
|---|
| 1606 | Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,item) |
|---|
| 1607 | instData = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,Id,'Instrument Parameters'))[0] |
|---|
| 1608 | if 'Bank' not in instData: |
|---|
| 1609 | instData['Bank'] = [1,1,0] |
|---|
| 1610 | if len(data) == len(instData) and instType == instData['Type'][0]: #don't mix data types or lam & lam1/lam2 parms! |
|---|
| 1611 | instData.update(data) |
|---|
| 1612 | else: |
|---|
| 1613 | print item+' not copied - instrument parameters not commensurate' |
|---|
| 1614 | |
|---|
| 1615 | def AfterChange(invalid,value,tc): |
|---|
| 1616 | if invalid: return |
|---|
| 1617 | updateData(insVal,insRef) |
|---|
| 1618 | |
|---|
| 1619 | def OnItemRef(event): |
|---|
| 1620 | Obj = event.GetEventObject() |
|---|
| 1621 | item = RefObj[Obj.GetId()] |
|---|
| 1622 | insRef[item] = Obj.GetValue() |
|---|
| 1623 | updateData(insVal,insRef) |
|---|
| 1624 | |
|---|
| 1625 | def OnCopy1Val(event): |
|---|
| 1626 | '''Select one instrument parameter value to edit and copy to many histograms |
|---|
| 1627 | optionally allow values to be edited in a table |
|---|
| 1628 | ''' |
|---|
| 1629 | updateData(insVal,insRef) |
|---|
| 1630 | G2G.SelectEdit1Var(G2frame,data,labelLst,elemKeysLst,dspLst,refFlgElem) |
|---|
| 1631 | insVal.update({key:data[key][1] for key in instkeys}) |
|---|
| 1632 | insRef.update({key:data[key][2] for key in instkeys}) |
|---|
| 1633 | wx.CallAfter(MakeParameterWindow) |
|---|
| 1634 | |
|---|
| 1635 | def lblWdef(lbl,dec,val): |
|---|
| 1636 | 'Label parameter showing the default value' |
|---|
| 1637 | fmt = "%15."+str(dec)+"f" |
|---|
| 1638 | return " " + lbl + " (" + (fmt % val).strip() + "): " |
|---|
| 1639 | |
|---|
| 1640 | def RefineBox(item): |
|---|
| 1641 | 'Define a refine checkbox with binding' |
|---|
| 1642 | wid = wx.CheckBox(G2frame.dataDisplay,label=' Refine? ') |
|---|
| 1643 | wid.SetValue(bool(insRef[item])) |
|---|
| 1644 | RefObj[wid.GetId()] = item |
|---|
| 1645 | wid.Bind(wx.EVT_CHECKBOX, OnItemRef) |
|---|
| 1646 | return wid |
|---|
| 1647 | |
|---|
| 1648 | def OnLamPick(event): |
|---|
| 1649 | data['Source'][1] = lamType = event.GetEventObject().GetValue() |
|---|
| 1650 | if 'P' in insVal['Type']: |
|---|
| 1651 | insVal['Lam1'] = waves[lamType][0] |
|---|
| 1652 | insVal['Lam2'] = waves[lamType][1] |
|---|
| 1653 | elif 'S' in insVal['Type'] and 'synch' not in lamType: |
|---|
| 1654 | insVal['Lam'] = meanwaves[lamType] |
|---|
| 1655 | updateData(insVal,insRef) |
|---|
| 1656 | i,j= wx.__version__.split('.')[0:2] |
|---|
| 1657 | if int(i)+int(j)/10. > 2.8: |
|---|
| 1658 | pass # repaint crashes wxpython 2.9 |
|---|
| 1659 | wx.CallLater(100, MakeParameterWindow) |
|---|
| 1660 | #wx.CallAfter(MakeParameterWindow) |
|---|
| 1661 | else: |
|---|
| 1662 | wx.CallAfter(MakeParameterWindow) |
|---|
| 1663 | |
|---|
| 1664 | def MakeParameterWindow(): |
|---|
| 1665 | 'Displays the Instrument parameters in the datadisplay frame' |
|---|
| 1666 | if G2frame.dataDisplay: |
|---|
| 1667 | G2frame.dataFrame.Clear() |
|---|
| 1668 | G2frame.dataFrame.SetLabel('Instrument Parameters') |
|---|
| 1669 | G2frame.dataDisplay = wx.Panel(G2frame.dataFrame) |
|---|
| 1670 | mainSizer = wx.BoxSizer(wx.VERTICAL) |
|---|
| 1671 | instSizer = wx.FlexGridSizer(0,6,5,5) |
|---|
| 1672 | subSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 1673 | if insVal['Bank'] == None: #patch |
|---|
| 1674 | insVal['Bank'] = 1 |
|---|
| 1675 | text = ' Histogram Type: %s Bank: %d'%(insVal['Type'],insVal['Bank']) |
|---|
| 1676 | subSizer.Add(wx.StaticText(G2frame.dataDisplay,-1,text),0,WACV) |
|---|
| 1677 | mainSizer.Add(subSizer) |
|---|
| 1678 | labelLst[:],elemKeysLst[:],dspLst[:],refFlgElem[:] = [],[],[],[] |
|---|
| 1679 | if 'P' in insVal['Type']: #powder data |
|---|
| 1680 | if 'C' in insVal['Type']: #constant wavelength |
|---|
| 1681 | labelLst.append('Azimuth angle') |
|---|
| 1682 | elemKeysLst.append(['Azimuth',1]) |
|---|
| 1683 | dspLst.append([10,2]) |
|---|
| 1684 | refFlgElem.append(None) |
|---|
| 1685 | if 'Lam1' in insVal: |
|---|
| 1686 | subSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 1687 | subSizer.Add(wx.StaticText(G2frame.dataDisplay,-1,' Azimuth: '),0,WACV) |
|---|
| 1688 | txt = '%7.2f'%(insVal['Azimuth']) |
|---|
| 1689 | subSizer.Add(wx.StaticText(G2frame.dataDisplay,-1,txt.strip()),0,WACV) |
|---|
| 1690 | subSizer.Add(wx.StaticText(G2frame.dataDisplay,-1,' Ka1/Ka2: '),0,WACV) |
|---|
| 1691 | txt = u' %8.6f/%8.6f\xc5'%(insVal['Lam1'],insVal['Lam2']) |
|---|
| 1692 | subSizer.Add(wx.StaticText(G2frame.dataDisplay,-1,txt.strip()),0,WACV) |
|---|
| 1693 | waveSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 1694 | waveSizer.Add(wx.StaticText(G2frame.dataDisplay,-1,' Source type: '),0,WACV) |
|---|
| 1695 | # PATCH?: for now at least, Source is not saved anywhere before here |
|---|
| 1696 | if 'Source' not in data: data['Source'] = ['CuKa','?'] |
|---|
| 1697 | choice = ['TiKa','CrKa','FeKa','CoKa','CuKa','MoKa','AgKa'] |
|---|
| 1698 | lamPick = wx.ComboBox(G2frame.dataDisplay,value=data['Source'][1],choices=choice,style=wx.CB_READONLY|wx.CB_DROPDOWN) |
|---|
| 1699 | lamPick.Bind(wx.EVT_COMBOBOX, OnLamPick) |
|---|
| 1700 | waveSizer.Add(lamPick,0) |
|---|
| 1701 | subSizer.Add(waveSizer,0) |
|---|
| 1702 | mainSizer.Add(subSizer) |
|---|
| 1703 | instSizer.Add(wx.StaticText( |
|---|
| 1704 | G2frame.dataDisplay,-1, |
|---|
| 1705 | lblWdef('I(L2)/I(L1)',4,insDef['I(L2)/I(L1)'])), |
|---|
| 1706 | 0,WACV) |
|---|
| 1707 | key = 'I(L2)/I(L1)' |
|---|
| 1708 | labelLst.append(key) |
|---|
| 1709 | elemKeysLst.append([key,1]) |
|---|
| 1710 | dspLst.append([10,4]) |
|---|
| 1711 | refFlgElem.append([key,2]) |
|---|
| 1712 | ratVal = G2G.ValidatedTxtCtrl(G2frame.dataDisplay,insVal,key,nDig=(10,4),typeHint=float,OnLeave=AfterChange) |
|---|
| 1713 | instSizer.Add(ratVal,0) |
|---|
| 1714 | instSizer.Add(RefineBox(key),0,WACV) |
|---|
| 1715 | instSizer.Add((5,5),0) |
|---|
| 1716 | instSizer.Add((5,5),0) |
|---|
| 1717 | instSizer.Add((5,5),0) |
|---|
| 1718 | else: # single wavelength |
|---|
| 1719 | instSizer.Add(wx.StaticText(G2frame.dataDisplay,-1,' Azimuth: '),0,WACV) |
|---|
| 1720 | txt = '%7.2f'%(insVal['Azimuth']) |
|---|
| 1721 | instSizer.Add(wx.StaticText(G2frame.dataDisplay,-1,txt.strip()),0,WACV) |
|---|
| 1722 | instSizer.Add((5,5),0) |
|---|
| 1723 | key = 'Lam' |
|---|
| 1724 | instSizer.Add(wx.StaticText(G2frame.dataDisplay,-1,u' Lam (\xc5): (%10.6f)'%(insDef[key])), |
|---|
| 1725 | 0,WACV) |
|---|
| 1726 | waveVal = G2G.ValidatedTxtCtrl(G2frame.dataDisplay,insVal,key,nDig=(10,6),typeHint=float,OnLeave=AfterChange) |
|---|
| 1727 | labelLst.append(u'Lam (\xc5)') |
|---|
| 1728 | elemKeysLst.append([key,1]) |
|---|
| 1729 | dspLst.append([10,6]) |
|---|
| 1730 | instSizer.Add(waveVal,0,WACV) |
|---|
| 1731 | refFlgElem.append([key,2]) |
|---|
| 1732 | instSizer.Add(RefineBox(key),0,WACV) |
|---|
| 1733 | # if ifHisto: |
|---|
| 1734 | # refFlgElem.append([key,2]) |
|---|
| 1735 | # instSizer.Add(RefineBox(key),0,WACV) |
|---|
| 1736 | # else: |
|---|
| 1737 | # refFlgElem.append(None) |
|---|
| 1738 | # instSizer.Add((5,5),0) |
|---|
| 1739 | for item in ['Zero','Polariz.']: |
|---|
| 1740 | if item in insDef: |
|---|
| 1741 | labelLst.append(item) |
|---|
| 1742 | elemKeysLst.append([item,1]) |
|---|
| 1743 | dspLst.append([10,4]) |
|---|
| 1744 | instSizer.Add( |
|---|
| 1745 | wx.StaticText(G2frame.dataDisplay,-1,lblWdef(item,4,insDef[item])), |
|---|
| 1746 | 0,WACV) |
|---|
| 1747 | itemVal = G2G.ValidatedTxtCtrl(G2frame.dataDisplay,insVal,item,nDig=(10,4),typeHint=float,OnLeave=AfterChange) |
|---|
| 1748 | instSizer.Add(itemVal,0,WACV) |
|---|
| 1749 | refFlgElem.append([item,2]) |
|---|
| 1750 | instSizer.Add(RefineBox(item),0,WACV) |
|---|
| 1751 | # if ifHisto: |
|---|
| 1752 | # refFlgElem.append([item,2]) |
|---|
| 1753 | # instSizer.Add(RefineBox(item),0,WACV) |
|---|
| 1754 | # else: |
|---|
| 1755 | # refFlgElem.append(None) |
|---|
| 1756 | # instSizer.Add((5,5),0) |
|---|
| 1757 | else: #skip Polariz. for neutrons |
|---|
| 1758 | instSizer.Add((5,5),0) |
|---|
| 1759 | instSizer.Add((5,5),0) |
|---|
| 1760 | instSizer.Add((5,5),0) |
|---|
| 1761 | for item in ['U','V','W','','X','Y','SH/L']: |
|---|
| 1762 | if item == '': |
|---|
| 1763 | instSizer.Add((5,5),0) |
|---|
| 1764 | instSizer.Add((5,5),0) |
|---|
| 1765 | instSizer.Add((5,5),0) |
|---|
| 1766 | continue |
|---|
| 1767 | nDig = (10,3) |
|---|
| 1768 | if item == 'SH/L': |
|---|
| 1769 | nDig = (10,5) |
|---|
| 1770 | labelLst.append(item) |
|---|
| 1771 | elemKeysLst.append([item,1]) |
|---|
| 1772 | dspLst.append(nDig) |
|---|
| 1773 | refFlgElem.append([item,2]) |
|---|
| 1774 | instSizer.Add( |
|---|
| 1775 | wx.StaticText(G2frame.dataDisplay,-1,lblWdef(item,nDig[1],insDef[item])), |
|---|
| 1776 | 0,WACV) |
|---|
| 1777 | itemVal = G2G.ValidatedTxtCtrl(G2frame.dataDisplay,insVal,item,nDig=nDig,typeHint=float,OnLeave=AfterChange) |
|---|
| 1778 | instSizer.Add(itemVal,0,WACV) |
|---|
| 1779 | instSizer.Add(RefineBox(item),0,WACV) |
|---|
| 1780 | elif 'T' in insVal['Type']: #time of flight (neutrons) |
|---|
| 1781 | subSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 1782 | subSizer.Add(wx.StaticText(G2frame.dataDisplay,-1,' Fligth path: '),0,WACV) |
|---|
| 1783 | txt = '%8.3f'%(insVal['fltPath']) |
|---|
| 1784 | subSizer.Add(wx.StaticText(G2frame.dataDisplay,-1,txt.strip()),0,WACV) |
|---|
| 1785 | labelLst.append('flight path') |
|---|
| 1786 | elemKeysLst.append(['fltpath',1]) |
|---|
| 1787 | dspLst.append([10,2]) |
|---|
| 1788 | refFlgElem.append(None) |
|---|
| 1789 | subSizer.Add(wx.StaticText(G2frame.dataDisplay,-1,' 2-theta: '),0,WACV) |
|---|
| 1790 | txt = '%7.2f'%(insVal['2-theta']) |
|---|
| 1791 | subSizer.Add(wx.StaticText(G2frame.dataDisplay,-1,txt.strip()),0,WACV) |
|---|
| 1792 | labelLst.append('2-theta') |
|---|
| 1793 | elemKeysLst.append(['2-theta',1]) |
|---|
| 1794 | dspLst.append([10,2]) |
|---|
| 1795 | refFlgElem.append(None) |
|---|
| 1796 | if 'Pdabc' in Inst2: |
|---|
| 1797 | Items = ['sig-0','sig-1','sig-2','sig-q','X','Y'] |
|---|
| 1798 | subSizer.Add(wx.StaticText(G2frame.dataDisplay,-1,' difC: '),0,WACV) |
|---|
| 1799 | txt = '%8.2f'%(insVal['difC']) |
|---|
| 1800 | subSizer.Add(wx.StaticText(G2frame.dataDisplay,-1,txt.strip()),0,WACV) |
|---|
| 1801 | labelLst.append('difC') |
|---|
| 1802 | elemKeysLst.append(['difC',1]) |
|---|
| 1803 | dspLst.append([10,2]) |
|---|
| 1804 | refFlgElem.append(None) |
|---|
| 1805 | subSizer.Add(wx.StaticText(G2frame.dataDisplay,-1,' alpha, beta: fixed by table'),0,WACV) |
|---|
| 1806 | else: |
|---|
| 1807 | Items = ['difC','difA','difB','Zero','alpha','beta-0','beta-1','beta-q','sig-0','sig-1','sig-2','sig-q','X','Y'] |
|---|
| 1808 | mainSizer.Add((5,5),0) |
|---|
| 1809 | mainSizer.Add(subSizer) |
|---|
| 1810 | mainSizer.Add((5,5),0) |
|---|
| 1811 | for item in Items: |
|---|
| 1812 | if item == '': |
|---|
| 1813 | instSizer.Add((5,5),0) |
|---|
| 1814 | instSizer.Add((5,5),0) |
|---|
| 1815 | instSizer.Add((5,5),0) |
|---|
| 1816 | continue |
|---|
| 1817 | nDig = (10,3) |
|---|
| 1818 | if 'beta' in item: |
|---|
| 1819 | nDig = (12,6) |
|---|
| 1820 | instSizer.Add( |
|---|
| 1821 | wx.StaticText(G2frame.dataDisplay,-1,lblWdef(item,nDig[1],insDef[item])), |
|---|
| 1822 | 0,WACV) |
|---|
| 1823 | itemVal = G2G.ValidatedTxtCtrl(G2frame.dataDisplay,insVal,item,nDig=nDig,typeHint=float,OnLeave=AfterChange) |
|---|
| 1824 | instSizer.Add(itemVal,0,WACV) |
|---|
| 1825 | labelLst.append(item) |
|---|
| 1826 | elemKeysLst.append([item,1]) |
|---|
| 1827 | dspLst.append(nDig) |
|---|
| 1828 | refFlgElem.append([item,2]) |
|---|
| 1829 | instSizer.Add(RefineBox(item),0,WACV) |
|---|
| 1830 | elif 'PKS' in insVal['Type']: #peak positions only |
|---|
| 1831 | key = 'Lam' |
|---|
| 1832 | instSizer.Add(wx.StaticText(G2frame.dataDisplay,-1,u' Lam (\xc5): (%10.6f)'%(insDef[key])), |
|---|
| 1833 | 0,WACV) |
|---|
| 1834 | waveVal = G2G.ValidatedTxtCtrl(G2frame.dataDisplay,insVal,key,nDig=(10,6),typeHint=float,OnLeave=AfterChange) |
|---|
| 1835 | labelLst.append(u'Lam (\xc5)') |
|---|
| 1836 | elemKeysLst.append([key,1]) |
|---|
| 1837 | dspLst.append([10,6]) |
|---|
| 1838 | instSizer.Add(waveVal,0,WACV) |
|---|
| 1839 | refFlgElem.append([key,2]) |
|---|
| 1840 | # instSizer.Add(RefineBox(key),0,WACV) |
|---|
| 1841 | for item in ['Zero',]: |
|---|
| 1842 | if item in insDef: |
|---|
| 1843 | labelLst.append(item) |
|---|
| 1844 | elemKeysLst.append([item,1]) |
|---|
| 1845 | dspLst.append([10,4]) |
|---|
| 1846 | instSizer.Add( |
|---|
| 1847 | wx.StaticText(G2frame.dataDisplay,-1,lblWdef(item,4,insDef[item])), |
|---|
| 1848 | 0,WACV) |
|---|
| 1849 | itemVal = G2G.ValidatedTxtCtrl(G2frame.dataDisplay,insVal,item,nDig=(10,4),typeHint=float,OnLeave=AfterChange) |
|---|
| 1850 | instSizer.Add(itemVal,0,WACV) |
|---|
| 1851 | refFlgElem.append([item,2]) |
|---|
| 1852 | # instSizer.Add(RefineBox(item),0,WACV) |
|---|
| 1853 | |
|---|
| 1854 | |
|---|
| 1855 | elif 'S' in insVal['Type']: #single crystal data |
|---|
| 1856 | if 'C' in insVal['Type']: #constant wavelength |
|---|
| 1857 | instSizer.Add(wx.StaticText(G2frame.dataDisplay,-1,u' Lam (\xc5): (%10.6f)'%(insDef['Lam'])), |
|---|
| 1858 | 0,WACV) |
|---|
| 1859 | waveVal = G2G.ValidatedTxtCtrl(G2frame.dataDisplay,insVal,'Lam',nDig=(10,6),typeHint=float,OnLeave=AfterChange) |
|---|
| 1860 | instSizer.Add(waveVal,0,WACV) |
|---|
| 1861 | labelLst.append(u'Lam (\xc5)') |
|---|
| 1862 | waveSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 1863 | waveSizer.Add(wx.StaticText(G2frame.dataDisplay,-1,' Source type: '),0,WACV) |
|---|
| 1864 | # PATCH?: for now at least, Source is not saved anywhere before here |
|---|
| 1865 | if 'Source' not in data: data['Source'] = ['CuKa','?'] |
|---|
| 1866 | choice = ['synchrotron','TiKa','CrKa','FeKa','CoKa','CuKa','MoKa','AgKa'] |
|---|
| 1867 | lamPick = wx.ComboBox(G2frame.dataDisplay,value=data['Source'][1],choices=choice,style=wx.CB_READONLY|wx.CB_DROPDOWN) |
|---|
| 1868 | lamPick.Bind(wx.EVT_COMBOBOX, OnLamPick) |
|---|
| 1869 | waveSizer.Add(lamPick,0,WACV) |
|---|
| 1870 | instSizer.Add(waveSizer,0,WACV) |
|---|
| 1871 | elemKeysLst.append(['Lam',1]) |
|---|
| 1872 | dspLst.append([10,6]) |
|---|
| 1873 | refFlgElem.append(None) |
|---|
| 1874 | else: #time of flight (neutrons) |
|---|
| 1875 | pass #for now |
|---|
| 1876 | elif 'L' in insVal['Type']: |
|---|
| 1877 | if 'C' in insVal['Type']: |
|---|
| 1878 | instSizer.Add(wx.StaticText(G2frame.dataDisplay,-1,u' Lam (\xc5): (%10.6f)'%(insDef['Lam'])), |
|---|
| 1879 | 0,WACV) |
|---|
| 1880 | waveVal = G2G.ValidatedTxtCtrl(G2frame.dataDisplay,insVal,'Lam',nDig=(10,6),typeHint=float,OnLeave=AfterChange) |
|---|
| 1881 | instSizer.Add(waveVal,0,WACV) |
|---|
| 1882 | labelLst.append(u'Lam (\xc5)') |
|---|
| 1883 | elemKeysLst.append(['Lam',1]) |
|---|
| 1884 | dspLst.append([10,6]) |
|---|
| 1885 | refFlgElem.append(None) |
|---|
| 1886 | instSizer.Add(wx.StaticText(G2frame.dataDisplay,-1,' Azimuth: %7.2f'%(insVal['Azimuth'])),0,WACV) |
|---|
| 1887 | labelLst.append('Azimuth angle') |
|---|
| 1888 | elemKeysLst.append(['Azimuth',1]) |
|---|
| 1889 | dspLst.append([10,2]) |
|---|
| 1890 | refFlgElem.append(None) |
|---|
| 1891 | else: #time of flight (neutrons) |
|---|
| 1892 | pass #for now |
|---|
| 1893 | |
|---|
| 1894 | mainSizer.Add(instSizer,0) |
|---|
| 1895 | mainSizer.Layout() |
|---|
| 1896 | G2frame.dataDisplay.SetSizer(mainSizer) |
|---|
| 1897 | G2frame.dataFrame.setSizePosLeft(mainSizer.Fit(G2frame.dataFrame)) |
|---|
| 1898 | G2frame.dataFrame.SendSizeEvent() # this causes a frame repaint, even if the size does not change! |
|---|
| 1899 | # end of MakeParameterWindow |
|---|
| 1900 | |
|---|
| 1901 | # beginning of UpdateInstrumentGrid code |
|---|
| 1902 | #patch: make sure all parameter items are lists |
|---|
| 1903 | patched = 0 |
|---|
| 1904 | for key in data: |
|---|
| 1905 | if type(data[key]) is tuple: |
|---|
| 1906 | data[key] = list(data[key]) |
|---|
| 1907 | patched += 1 |
|---|
| 1908 | if patched: print patched,' instrument parameters changed from tuples' |
|---|
| 1909 | #end of patch |
|---|
| 1910 | labelLst,elemKeysLst,dspLst,refFlgElem = [],[],[],[] |
|---|
| 1911 | instkeys = keycheck(data.keys()) |
|---|
| 1912 | if 'P' in data['Type'][0]: #powder data |
|---|
| 1913 | insVal = dict(zip(instkeys,[data[key][1] for key in instkeys])) |
|---|
| 1914 | insDef = dict(zip(instkeys,[data[key][0] for key in instkeys])) |
|---|
| 1915 | insRef = dict(zip(instkeys,[data[key][2] for key in instkeys])) |
|---|
| 1916 | if 'NC' in data['Type'][0]: |
|---|
| 1917 | del(insDef['Polariz.']) |
|---|
| 1918 | del(insVal['Polariz.']) |
|---|
| 1919 | del(insRef['Polariz.']) |
|---|
| 1920 | elif 'S' in data['Type'][0]: #single crystal data |
|---|
| 1921 | insVal = dict(zip(instkeys,[data[key][1] for key in instkeys])) |
|---|
| 1922 | insDef = dict(zip(instkeys,[data[key][0] for key in instkeys])) |
|---|
| 1923 | insRef = {} |
|---|
| 1924 | elif 'L' in data['Type'][0]: #low angle data |
|---|
| 1925 | insVal = dict(zip(instkeys,[data[key][1] for key in instkeys])) |
|---|
| 1926 | insDef = dict(zip(instkeys,[data[key][0] for key in instkeys])) |
|---|
| 1927 | insRef = {} |
|---|
| 1928 | RefObj = {} |
|---|
| 1929 | waves = {'CuKa':[1.54051,1.54433],'TiKa':[2.74841,2.75207],'CrKa':[2.28962,2.29351], |
|---|
| 1930 | 'FeKa':[1.93597,1.93991],'CoKa':[1.78892,1.79278],'MoKa':[0.70926,0.713543], |
|---|
| 1931 | 'AgKa':[0.559363,0.563775]} |
|---|
| 1932 | meanwaves = {'CuKa':1.5418,'TiKa':2.7496,'CrKa':2.2909,'FeKa':1.9373, |
|---|
| 1933 | 'CoKa':1.7902,'MoKa':0.7107,'AgKa':0.5608} |
|---|
| 1934 | Inst2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame, |
|---|
| 1935 | G2frame.PatternId,'Instrument Parameters'))[1] |
|---|
| 1936 | G2gd.SetDataMenuBar(G2frame) |
|---|
| 1937 | #patch |
|---|
| 1938 | if 'P' in insVal['Type']: #powder data |
|---|
| 1939 | if 'C' in insVal['Type']: #constant wavelength |
|---|
| 1940 | if 'Azimuth' not in insVal: |
|---|
| 1941 | insVal['Azimuth'] = 0.0 |
|---|
| 1942 | insDef['Azimuth'] = 0.0 |
|---|
| 1943 | insRef['Azimuth'] = False |
|---|
| 1944 | # if 'T' in insVal['Type']: |
|---|
| 1945 | # if 'difB' not in insVal: |
|---|
| 1946 | # insVal['difB'] = 0.0 |
|---|
| 1947 | # insDef['difB'] = 0.0 |
|---|
| 1948 | # insRef['difB'] = False |
|---|
| 1949 | #end of patch |
|---|
| 1950 | if 'P' in insVal['Type']: #powder data menu commands |
|---|
| 1951 | G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.InstMenu) |
|---|
| 1952 | if not G2frame.dataFrame.GetStatusBar(): |
|---|
| 1953 | Status = G2frame.dataFrame.CreateStatusBar() |
|---|
| 1954 | Status.SetStatusText('NB: Azimuth is used for polarization only') |
|---|
| 1955 | G2frame.Bind(wx.EVT_MENU,OnCalibrate,id=G2gd.wxID_INSTCALIB) |
|---|
| 1956 | G2frame.Bind(wx.EVT_MENU,OnLoad,id=G2gd.wxID_INSTLOAD) |
|---|
| 1957 | G2frame.Bind(wx.EVT_MENU,OnSave,id=G2gd.wxID_INSTSAVE) |
|---|
| 1958 | G2frame.Bind(wx.EVT_MENU,OnSaveAll,id=G2gd.wxID_INSTSAVEALL) |
|---|
| 1959 | G2frame.Bind(wx.EVT_MENU,OnReset,id=G2gd.wxID_INSTPRMRESET) |
|---|
| 1960 | G2frame.Bind(wx.EVT_MENU,OnInstCopy,id=G2gd.wxID_INSTCOPY) |
|---|
| 1961 | G2frame.Bind(wx.EVT_MENU,OnInstFlagCopy,id=G2gd.wxID_INSTFLAGCOPY) |
|---|
| 1962 | #G2frame.Bind(wx.EVT_MENU,OnWaveChange,id=G2gd.wxID_CHANGEWAVETYPE) |
|---|
| 1963 | G2frame.Bind(wx.EVT_MENU,OnCopy1Val,id=G2gd.wxID_INST1VAL) |
|---|
| 1964 | elif 'L' in insVal['Type']: #SASD data menu commands |
|---|
| 1965 | G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.SASDInstMenu) |
|---|
| 1966 | if not G2frame.dataFrame.GetStatusBar(): |
|---|
| 1967 | Status = G2frame.dataFrame.CreateStatusBar() |
|---|
| 1968 | G2frame.Bind(wx.EVT_MENU,OnInstCopy,id=G2gd.wxID_INSTCOPY) |
|---|
| 1969 | MakeParameterWindow() |
|---|
| 1970 | |
|---|
| 1971 | |
|---|
| 1972 | ################################################################################ |
|---|
| 1973 | ##### Sample parameters |
|---|
| 1974 | ################################################################################ |
|---|
| 1975 | |
|---|
| 1976 | def UpdateSampleGrid(G2frame,data): |
|---|
| 1977 | '''respond to selection of PWDR/SASD Sample Parameters |
|---|
| 1978 | data tree item. |
|---|
| 1979 | ''' |
|---|
| 1980 | |
|---|
| 1981 | def OnSampleSave(event): |
|---|
| 1982 | '''Respond to the Sample Parameters Operations/Save menu |
|---|
| 1983 | item: writes current parameters to a .samprm file |
|---|
| 1984 | ''' |
|---|
| 1985 | pth = G2G.GetExportPath(G2frame) |
|---|
| 1986 | dlg = wx.FileDialog(G2frame, 'Choose GSAS-II sample parameters file', pth, '', |
|---|
| 1987 | 'sample parameter files (*.samprm)|*.samprm',wx.FD_SAVE|wx.FD_OVERWRITE_PROMPT) |
|---|
| 1988 | try: |
|---|
| 1989 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1990 | filename = dlg.GetPath() |
|---|
| 1991 | # make sure extension is .samprm |
|---|
| 1992 | filename = os.path.splitext(filename)[0]+'.samprm' |
|---|
| 1993 | File = open(filename,'w') |
|---|
| 1994 | File.write("#GSAS-II sample parameter file\n") |
|---|
| 1995 | File.write("'Type':'"+str(data['Type'])+"'\n") |
|---|
| 1996 | File.write("'Gonio. radius':"+str(data['Gonio. radius'])+"\n") |
|---|
| 1997 | if data.get('InstrName'): |
|---|
| 1998 | File.write("'InstrName':'"+str(data['InstrName'])+"'\n") |
|---|
| 1999 | File.close() |
|---|
| 2000 | finally: |
|---|
| 2001 | dlg.Destroy() |
|---|
| 2002 | |
|---|
| 2003 | def OnSampleLoad(event): |
|---|
| 2004 | '''Loads sample parameters from a G2 .samprm file |
|---|
| 2005 | in response to the Sample Parameters-Operations/Load menu |
|---|
| 2006 | |
|---|
| 2007 | Note that similar code is found in ReadPowderInstprm (GSASII.py) |
|---|
| 2008 | ''' |
|---|
| 2009 | pth = G2G.GetImportPath(G2frame) |
|---|
| 2010 | if not pth: pth = '.' |
|---|
| 2011 | dlg = wx.FileDialog(G2frame, 'Choose GSAS-II sample parameters file', pth, '', |
|---|
| 2012 | 'sample parameter files (*.samprm)|*.samprm',wx.OPEN) |
|---|
| 2013 | try: |
|---|
| 2014 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 2015 | filename = dlg.GetPath() |
|---|
| 2016 | File = open(filename,'r') |
|---|
| 2017 | S = File.readline() |
|---|
| 2018 | newItems = {} |
|---|
| 2019 | while S: |
|---|
| 2020 | if S[0] == '#': |
|---|
| 2021 | S = File.readline() |
|---|
| 2022 | continue |
|---|
| 2023 | [item,val] = S[:-1].split(':') |
|---|
| 2024 | newItems[item.strip("'")] = eval(val) |
|---|
| 2025 | S = File.readline() |
|---|
| 2026 | File.close() |
|---|
| 2027 | data.update(newItems) |
|---|
| 2028 | G2frame.PatternTree.SetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId,'Sample Parameters'),data) |
|---|
| 2029 | UpdateSampleGrid(G2frame,data) |
|---|
| 2030 | finally: |
|---|
| 2031 | dlg.Destroy() |
|---|
| 2032 | |
|---|
| 2033 | def OnAllSampleLoad(event): |
|---|
| 2034 | filename = '' |
|---|
| 2035 | pth = G2G.GetImportPath(G2frame) |
|---|
| 2036 | if not pth: pth = '.' |
|---|
| 2037 | dlg = wx.FileDialog(G2frame, 'Choose multihistogram metadata text file', pth, '', |
|---|
| 2038 | 'metadata file (*.*)|*.*',wx.OPEN) |
|---|
| 2039 | try: |
|---|
| 2040 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 2041 | filename = dlg.GetPath() |
|---|
| 2042 | File = open(filename,'r') |
|---|
| 2043 | S = File.readline() |
|---|
| 2044 | newItems = [] |
|---|
| 2045 | itemNames = [] |
|---|
| 2046 | Comments = [] |
|---|
| 2047 | while S: |
|---|
| 2048 | if S[0] == '#': |
|---|
| 2049 | Comments.append(S) |
|---|
| 2050 | S = File.readline() |
|---|
| 2051 | continue |
|---|
| 2052 | S = S.replace(',',' ').replace('\t',' ') |
|---|
| 2053 | Stuff = S[:-1].split() |
|---|
| 2054 | itemNames.append(Stuff[0]) |
|---|
| 2055 | newItems.append(Stuff[1:]) |
|---|
| 2056 | S = File.readline() |
|---|
| 2057 | File.close() |
|---|
| 2058 | finally: |
|---|
| 2059 | dlg.Destroy() |
|---|
| 2060 | if not filename: |
|---|
| 2061 | G2frame.ErrorDialog('Nothing to do','No file selected') |
|---|
| 2062 | return |
|---|
| 2063 | dataDict = dict(zip(itemNames,newItems)) |
|---|
| 2064 | ifany = False |
|---|
| 2065 | Controls = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Controls')) |
|---|
| 2066 | Names = [' ','Phi','Chi','Omega','Time','Temperature','Pressure'] |
|---|
| 2067 | freeNames = {} |
|---|
| 2068 | for name in ['FreePrm1','FreePrm2','FreePrm3']: |
|---|
| 2069 | freeNames[Controls[name]] = name |
|---|
| 2070 | Names.append(Controls[name]) |
|---|
| 2071 | dlg = G2G.G2ColumnIDDialog( G2frame,' Choose multihistogram metadata columns:', |
|---|
| 2072 | 'Select columns',Comments,Names,np.array(newItems).T) |
|---|
| 2073 | try: |
|---|
| 2074 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 2075 | colNames,newData = dlg.GetSelection() |
|---|
| 2076 | dataDict = dict(zip(itemNames,newData.T)) |
|---|
| 2077 | for item in colNames: |
|---|
| 2078 | if item != ' ': |
|---|
| 2079 | ifany = True |
|---|
| 2080 | finally: |
|---|
| 2081 | dlg.Destroy() |
|---|
| 2082 | if not ifany: |
|---|
| 2083 | G2frame.ErrorDialog('Nothing to do','No columns identified') |
|---|
| 2084 | return |
|---|
| 2085 | histList = [G2frame.PatternTree.GetItemText(G2frame.PatternId),] |
|---|
| 2086 | histList += GetHistsLikeSelected(G2frame) |
|---|
| 2087 | colIds = {} |
|---|
| 2088 | for i,name in enumerate(colNames): |
|---|
| 2089 | if name != ' ': |
|---|
| 2090 | colIds[name] = i |
|---|
| 2091 | for hist in histList: |
|---|
| 2092 | name = hist.split()[1] #this is file name |
|---|
| 2093 | newItems = {} |
|---|
| 2094 | for item in colIds: |
|---|
| 2095 | key = freeNames.get(item,item) |
|---|
| 2096 | newItems[key] = float(dataDict[name][colIds[item]]) |
|---|
| 2097 | Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,hist) |
|---|
| 2098 | sampleData = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,Id,'Sample Parameters')) |
|---|
| 2099 | sampleData.update(newItems) |
|---|
| 2100 | UpdateSampleGrid(G2frame,data) |
|---|
| 2101 | |
|---|
| 2102 | def OnSetScale(event): |
|---|
| 2103 | histList = [] |
|---|
| 2104 | item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root) |
|---|
| 2105 | while item: |
|---|
| 2106 | name = G2frame.PatternTree.GetItemText(item) |
|---|
| 2107 | if 'SASD' in name and name != histName: |
|---|
| 2108 | histList.append(name) |
|---|
| 2109 | item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie) |
|---|
| 2110 | if not len(histList): #nothing to copy to! |
|---|
| 2111 | return |
|---|
| 2112 | dlg = wx.SingleChoiceDialog(G2frame,'Select reference histogram for scaling', |
|---|
| 2113 | 'Reference histogram',histList) |
|---|
| 2114 | try: |
|---|
| 2115 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 2116 | sel = dlg.GetSelection() |
|---|
| 2117 | refHist = histList[sel] |
|---|
| 2118 | finally: |
|---|
| 2119 | dlg.Destroy() |
|---|
| 2120 | Limits = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Limits')) |
|---|
| 2121 | Profile = G2frame.PatternTree.GetItemPyData(G2frame.PatternId)[1] |
|---|
| 2122 | Data = [Profile,Limits,data] |
|---|
| 2123 | refId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,refHist) |
|---|
| 2124 | refSample = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,refId, 'Sample Parameters')) |
|---|
| 2125 | refLimits = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,refId, 'Limits')) |
|---|
| 2126 | refProfile = G2frame.PatternTree.GetItemPyData(refId)[1] |
|---|
| 2127 | refData = [refProfile,refLimits,refSample] |
|---|
| 2128 | G2sasd.SetScale(Data,refData) |
|---|
| 2129 | G2plt.PlotPatterns(G2frame,plotType='SASD',newPlot=True) |
|---|
| 2130 | UpdateSampleGrid(G2frame,data) |
|---|
| 2131 | |
|---|
| 2132 | def OnSampleCopy(event): |
|---|
| 2133 | histType,copyNames = SetCopyNames(histName,data['Type'], |
|---|
| 2134 | addNames = ['Omega','Chi','Phi','Gonio. radius','InstrName']) |
|---|
| 2135 | copyDict = {} |
|---|
| 2136 | for parm in copyNames: |
|---|
| 2137 | copyDict[parm] = data[parm] |
|---|
| 2138 | hst = G2frame.PatternTree.GetItemText(G2frame.PatternId) |
|---|
| 2139 | histList = GetHistsLikeSelected(G2frame) |
|---|
| 2140 | if not histList: |
|---|
| 2141 | G2frame.ErrorDialog('No match','No histograms match '+hst,G2frame.dataFrame) |
|---|
| 2142 | return |
|---|
| 2143 | dlg = G2G.G2MultiChoiceDialog( |
|---|
| 2144 | G2frame.dataFrame, |
|---|
| 2145 | 'Copy sample params from\n'+str(hst[5:])+' to...', |
|---|
| 2146 | 'Copy sample parameters', histList) |
|---|
| 2147 | try: |
|---|
| 2148 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 2149 | result = dlg.GetSelections() |
|---|
| 2150 | for i in result: |
|---|
| 2151 | item = histList[i] |
|---|
| 2152 | Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,item) |
|---|
| 2153 | sampleData = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,Id,'Sample Parameters')) |
|---|
| 2154 | sampleData.update(copy.deepcopy(copyDict)) |
|---|
| 2155 | finally: |
|---|
| 2156 | dlg.Destroy() |
|---|
| 2157 | |
|---|
| 2158 | def OnSampleCopySelected(event): |
|---|
| 2159 | hst = G2frame.PatternTree.GetItemText(G2frame.PatternId) |
|---|
| 2160 | Controls = G2frame.PatternTree.GetItemPyData( |
|---|
| 2161 | G2gd.GetPatternTreeItemId(G2frame,G2frame.root, 'Controls')) |
|---|
| 2162 | histList = GetHistsLikeSelected(G2frame) |
|---|
| 2163 | if not histList: |
|---|
| 2164 | G2frame.ErrorDialog('No match','No histograms match '+hst,G2frame.dataFrame) |
|---|
| 2165 | return |
|---|
| 2166 | # Assemble a list of item labels |
|---|
| 2167 | TextTable = {key:label for key,label,dig in |
|---|
| 2168 | SetupSampleLabels(hst,data.get('Type'),Inst['Type'][0]) |
|---|
| 2169 | } |
|---|
| 2170 | # get flexible labels |
|---|
| 2171 | TextTable.update({ |
|---|
| 2172 | key:Controls[key] for key in Controls if key.startswith('FreePrm') |
|---|
| 2173 | }) |
|---|
| 2174 | # add a few extra |
|---|
| 2175 | TextTable.update({ |
|---|
| 2176 | 'Type':'Diffractometer type', |
|---|
| 2177 | 'InstrName':'Instrument Name', |
|---|
| 2178 | }) |
|---|
| 2179 | # Assemble a list of dict entries that would be labeled in the Sample |
|---|
| 2180 | # params data window (drop ranId and items not used). |
|---|
| 2181 | keyList = [i for i in data.keys() if i in TextTable] |
|---|
| 2182 | keyText = [TextTable[i] for i in keyList] |
|---|
| 2183 | # sort both lists together, ordered by keyText |
|---|
| 2184 | keyText, keyList = zip(*sorted(zip(keyText,keyList))) # sort lists |
|---|
| 2185 | selectedKeys = [] |
|---|
| 2186 | dlg = G2G.G2MultiChoiceDialog( |
|---|
| 2187 | G2frame.dataFrame, |
|---|
| 2188 | 'Select which sample parameters\nto copy', |
|---|
| 2189 | 'Select sample parameters', keyText) |
|---|
| 2190 | try: |
|---|
| 2191 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 2192 | selectedKeys = [keyList[i] for i in dlg.GetSelections()] |
|---|
| 2193 | finally: |
|---|
| 2194 | dlg.Destroy() |
|---|
| 2195 | if not selectedKeys: return # nothing to copy |
|---|
| 2196 | copyDict = {} |
|---|
| 2197 | for parm in selectedKeys: |
|---|
| 2198 | copyDict[parm] = data[parm] |
|---|
| 2199 | dlg = G2G.G2MultiChoiceDialog( |
|---|
| 2200 | G2frame.dataFrame, |
|---|
| 2201 | 'Copy sample params from\n'+str(hst[5:])+' to...', |
|---|
| 2202 | 'Copy sample parameters', histList) |
|---|
| 2203 | try: |
|---|
| 2204 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 2205 | result = dlg.GetSelections() |
|---|
| 2206 | for i in result: |
|---|
| 2207 | item = histList[i] |
|---|
| 2208 | Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,item) |
|---|
| 2209 | sampleData = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,Id,'Sample Parameters')) |
|---|
| 2210 | sampleData.update(copy.deepcopy(copyDict)) |
|---|
| 2211 | finally: |
|---|
| 2212 | dlg.Destroy() |
|---|
| 2213 | G2plt.PlotPatterns(G2frame,plotType=hst[:4],newPlot=False) |
|---|
| 2214 | |
|---|
| 2215 | def OnSampleFlagCopy(event): |
|---|
| 2216 | histType,copyNames = SetCopyNames(histName,data['Type']) |
|---|
| 2217 | flagDict = {} |
|---|
| 2218 | for parm in copyNames: |
|---|
| 2219 | flagDict[parm] = data[parm][1] |
|---|
| 2220 | hst = G2frame.PatternTree.GetItemText(G2frame.PatternId) |
|---|
| 2221 | histList = GetHistsLikeSelected(G2frame) |
|---|
| 2222 | if not histList: |
|---|
| 2223 | G2frame.ErrorDialog('No match','No histograms match '+hst,G2frame.dataFrame) |
|---|
| 2224 | return |
|---|
| 2225 | dlg = G2G.G2MultiChoiceDialog( |
|---|
| 2226 | G2frame.dataFrame, |
|---|
| 2227 | 'Copy sample ref. flags from\n'+str(hst[5:])+' to...', |
|---|
| 2228 | 'Copy sample flags', histList) |
|---|
| 2229 | try: |
|---|
| 2230 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 2231 | result = dlg.GetSelections() |
|---|
| 2232 | for i in result: |
|---|
| 2233 | item = histList[i] |
|---|
| 2234 | Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,item) |
|---|
| 2235 | sampleData = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,Id,'Sample Parameters')) |
|---|
| 2236 | for name in copyNames: |
|---|
| 2237 | sampleData[name][1] = copy.copy(flagDict[name]) |
|---|
| 2238 | finally: |
|---|
| 2239 | dlg.Destroy() |
|---|
| 2240 | |
|---|
| 2241 | def OnHistoChange(): |
|---|
| 2242 | '''Called when the histogram type is changed to refresh the window |
|---|
| 2243 | ''' |
|---|
| 2244 | #wx.CallAfter(UpdateSampleGrid,G2frame,data) |
|---|
| 2245 | wx.CallLater(100,UpdateSampleGrid,G2frame,data) |
|---|
| 2246 | |
|---|
| 2247 | def SetNameVal(): |
|---|
| 2248 | inst = instNameVal.GetValue() |
|---|
| 2249 | data['InstrName'] = inst.strip() |
|---|
| 2250 | |
|---|
| 2251 | def OnNameVal(event): |
|---|
| 2252 | event.Skip() |
|---|
| 2253 | wx.CallAfter(SetNameVal) |
|---|
| 2254 | |
|---|
| 2255 | def AfterChange(invalid,value,tc): |
|---|
| 2256 | if invalid: |
|---|
| 2257 | return |
|---|
| 2258 | if tc.key == 0 and 'SASD' in histName: #a kluge for Scale! |
|---|
| 2259 | G2plt.PlotPatterns(G2frame,plotType='SASD',newPlot=True) |
|---|
| 2260 | elif tc.key == 'Thick': |
|---|
| 2261 | wx.CallAfter(UpdateSampleGrid,G2frame,data) |
|---|
| 2262 | |
|---|
| 2263 | def OnMaterial(event): |
|---|
| 2264 | Obj = event.GetEventObject() |
|---|
| 2265 | id = Info[Obj.GetId()] |
|---|
| 2266 | data['Materials'][id]['Name'] = Obj.GetValue() |
|---|
| 2267 | wx.CallAfter(UpdateSampleGrid,G2frame,data) |
|---|
| 2268 | |
|---|
| 2269 | def OnVolFrac(invalid,value,tc): |
|---|
| 2270 | id = Info[tc.GetId()] |
|---|
| 2271 | data['Materials'][not id][key] = 1.-value |
|---|
| 2272 | wx.CallAfter(UpdateSampleGrid,G2frame,data) |
|---|
| 2273 | |
|---|
| 2274 | def OnCopy1Val(event): |
|---|
| 2275 | 'Select one value to copy to many histograms and optionally allow values to be edited in a table' |
|---|
| 2276 | G2G.SelectEdit1Var(G2frame,data,labelLst,elemKeysLst,dspLst,refFlgElem) |
|---|
| 2277 | wx.CallAfter(UpdateSampleGrid,G2frame,data) |
|---|
| 2278 | |
|---|
| 2279 | ######## DEBUG ####################################################### |
|---|
| 2280 | #import GSASIIpwdGUI |
|---|
| 2281 | #reload(GSASIIpwdGUI) |
|---|
| 2282 | #reload(G2gd) |
|---|
| 2283 | ###################################################################### |
|---|
| 2284 | Inst = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId( |
|---|
| 2285 | G2frame,G2frame.PatternId, 'Instrument Parameters'))[0] |
|---|
| 2286 | histName = G2frame.PatternTree.GetItemText(G2frame.PatternId) |
|---|
| 2287 | if G2frame.dataDisplay: |
|---|
| 2288 | G2frame.dataFrame.Clear() |
|---|
| 2289 | G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.SampleMenu) |
|---|
| 2290 | G2frame.dataFrame.SetLabel('Sample Parameters') |
|---|
| 2291 | G2frame.Bind(wx.EVT_MENU, OnSetScale, id=G2gd.wxID_SETSCALE) |
|---|
| 2292 | G2frame.Bind(wx.EVT_MENU, OnSampleCopy, id=G2gd.wxID_SAMPLECOPY) |
|---|
| 2293 | G2frame.Bind(wx.EVT_MENU, OnSampleCopySelected, id=G2gd.wxID_SAMPLECOPYSOME) |
|---|
| 2294 | G2frame.Bind(wx.EVT_MENU, OnSampleFlagCopy, id=G2gd.wxID_SAMPLEFLAGCOPY) |
|---|
| 2295 | G2frame.Bind(wx.EVT_MENU, OnSampleSave, id=G2gd.wxID_SAMPLESAVE) |
|---|
| 2296 | G2frame.Bind(wx.EVT_MENU, OnSampleLoad, id=G2gd.wxID_SAMPLELOAD) |
|---|
| 2297 | G2frame.Bind(wx.EVT_MENU, OnCopy1Val, id=G2gd.wxID_SAMPLE1VAL) |
|---|
| 2298 | G2frame.Bind(wx.EVT_MENU, OnAllSampleLoad, id=G2gd.wxID_ALLSAMPLELOAD) |
|---|
| 2299 | if 'SASD' in histName: |
|---|
| 2300 | G2frame.dataFrame.SetScale.Enable(True) |
|---|
| 2301 | if not G2frame.dataFrame.GetStatusBar(): |
|---|
| 2302 | G2frame.dataFrame.CreateStatusBar() |
|---|
| 2303 | G2frame.dataDisplay = wx.Panel(G2frame.dataFrame) |
|---|
| 2304 | Controls = G2frame.PatternTree.GetItemPyData( |
|---|
| 2305 | G2gd.GetPatternTreeItemId(G2frame,G2frame.root, 'Controls')) |
|---|
| 2306 | #patch |
|---|
| 2307 | if 'ranId' not in data: |
|---|
| 2308 | data['ranId'] = ran.randint(0,sys.maxint) |
|---|
| 2309 | if not 'Gonio. radius' in data: |
|---|
| 2310 | data['Gonio. radius'] = 200.0 |
|---|
| 2311 | if not 'Omega' in data: |
|---|
| 2312 | data.update({'Omega':0.0,'Chi':0.0,'Phi':0.0}) |
|---|
| 2313 | if 'Azimuth' not in data: |
|---|
| 2314 | data['Azimuth'] = 0.0 |
|---|
| 2315 | if type(data['Temperature']) is int: |
|---|
| 2316 | data['Temperature'] = float(data['Temperature']) |
|---|
| 2317 | if 'Time' not in data: |
|---|
| 2318 | data['Time'] = 0.0 |
|---|
| 2319 | if 'FreePrm1' not in Controls: |
|---|
| 2320 | Controls['FreePrm1'] = 'Sample humidity (%)' |
|---|
| 2321 | if 'FreePrm2' not in Controls: |
|---|
| 2322 | Controls['FreePrm2'] = 'Sample voltage (V)' |
|---|
| 2323 | if 'FreePrm3' not in Controls: |
|---|
| 2324 | Controls['FreePrm3'] = 'Applied load (MN)' |
|---|
| 2325 | if 'FreePrm1' not in data: |
|---|
| 2326 | data['FreePrm1'] = 0. |
|---|
| 2327 | if 'FreePrm2' not in data: |
|---|
| 2328 | data['FreePrm2'] = 0. |
|---|
| 2329 | if 'FreePrm3' not in data: |
|---|
| 2330 | data['FreePrm3'] = 0. |
|---|
| 2331 | if 'SurfRoughA' not in data and 'PWDR' in histName: |
|---|
| 2332 | data['SurfRoughA'] = [0.,False] |
|---|
| 2333 | data['SurfRoughB'] = [0.,False] |
|---|
| 2334 | if 'Trans' not in data and 'SASD' in histName: |
|---|
| 2335 | data['Trans'] = 1.0 |
|---|
| 2336 | if 'SlitLen' not in data and 'SASD' in histName: |
|---|
| 2337 | data['SlitLen'] = 0.0 |
|---|
| 2338 | if 'Shift' not in data: |
|---|
| 2339 | data['Shift'] = [0.0,False] |
|---|
| 2340 | if 'Transparency' not in data: |
|---|
| 2341 | data['Transparency'] = [0.0,False] |
|---|
| 2342 | data['InstrName'] = data.get('InstrName','') |
|---|
| 2343 | #patch end |
|---|
| 2344 | labelLst,elemKeysLst,dspLst,refFlgElem = [],[],[],[] |
|---|
| 2345 | parms = SetupSampleLabels(histName,data.get('Type'),Inst['Type'][0]) |
|---|
| 2346 | mainSizer = wx.BoxSizer(wx.VERTICAL) |
|---|
| 2347 | topSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 2348 | topSizer.Add((-1,-1),1,wx.EXPAND,1) |
|---|
| 2349 | topSizer.Add(wx.StaticText(G2frame.dataDisplay,label='Sample and Experimental Parameters')) |
|---|
| 2350 | topSizer.Add((-1,-1),1,wx.EXPAND,1) |
|---|
| 2351 | mainSizer.Add(topSizer,0,wx.EXPAND,1) |
|---|
| 2352 | nameSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 2353 | nameSizer.Add(wx.StaticText(G2frame.dataDisplay,wx.ID_ANY,' Instrument Name'), |
|---|
| 2354 | 0,WACV) |
|---|
| 2355 | nameSizer.Add((-1,-1),1,wx.EXPAND,1) |
|---|
| 2356 | instNameVal = wx.TextCtrl(G2frame.dataDisplay,wx.ID_ANY,data['InstrName'], |
|---|
| 2357 | size=(200,-1),style=wx.TE_PROCESS_ENTER) |
|---|
| 2358 | nameSizer.Add(instNameVal) |
|---|
| 2359 | instNameVal.Bind(wx.EVT_CHAR,OnNameVal) |
|---|
| 2360 | mainSizer.Add(nameSizer,0,wx.EXPAND,1) |
|---|
| 2361 | mainSizer.Add((5,5),0) |
|---|
| 2362 | labelLst.append('Instrument Name') |
|---|
| 2363 | elemKeysLst.append(['InstrName']) |
|---|
| 2364 | dspLst.append(None) |
|---|
| 2365 | refFlgElem.append(None) |
|---|
| 2366 | |
|---|
| 2367 | if 'PWDR' in histName: |
|---|
| 2368 | nameSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 2369 | nameSizer.Add(wx.StaticText(G2frame.dataDisplay,wx.ID_ANY,' Diffractometer type: '), |
|---|
| 2370 | 0,WACV) |
|---|
| 2371 | if 'T' in Inst['Type'][0]: |
|---|
| 2372 | choices = ['Debye-Scherrer',] |
|---|
| 2373 | else: |
|---|
| 2374 | choices = ['Debye-Scherrer','Bragg-Brentano',] |
|---|
| 2375 | histoType = G2G.G2ChoiceButton(G2frame.dataDisplay,choices, |
|---|
| 2376 | strLoc=data,strKey='Type', |
|---|
| 2377 | onChoice=OnHistoChange) |
|---|
| 2378 | nameSizer.Add(histoType) |
|---|
| 2379 | mainSizer.Add(nameSizer,0,wx.EXPAND,1) |
|---|
| 2380 | mainSizer.Add((5,5),0) |
|---|
| 2381 | |
|---|
| 2382 | parmSizer = wx.FlexGridSizer(0,2,5,0) |
|---|
| 2383 | for key,lbl,nDig in parms: |
|---|
| 2384 | labelLst.append(lbl.strip().strip(':').strip()) |
|---|
| 2385 | dspLst.append(nDig) |
|---|
| 2386 | if 'list' in str(type(data[key])): |
|---|
| 2387 | parmRef = G2G.G2CheckBox(G2frame.dataDisplay,' '+lbl,data[key],1) |
|---|
| 2388 | parmSizer.Add(parmRef,0,WACV|wx.EXPAND) |
|---|
| 2389 | parmVal = G2G.ValidatedTxtCtrl(G2frame.dataDisplay,data[key],0, |
|---|
| 2390 | nDig=nDig,typeHint=float,OnLeave=AfterChange) |
|---|
| 2391 | elemKeysLst.append([key,0]) |
|---|
| 2392 | refFlgElem.append([key,1]) |
|---|
| 2393 | else: |
|---|
| 2394 | parmSizer.Add(wx.StaticText(G2frame.dataDisplay,label=' '+lbl), |
|---|
| 2395 | 0,WACV|wx.EXPAND) |
|---|
| 2396 | parmVal = G2G.ValidatedTxtCtrl(G2frame.dataDisplay,data,key, |
|---|
| 2397 | typeHint=float,OnLeave=AfterChange) |
|---|
| 2398 | elemKeysLst.append([key]) |
|---|
| 2399 | refFlgElem.append(None) |
|---|
| 2400 | parmSizer.Add(parmVal,1,wx.EXPAND) |
|---|
| 2401 | Info = {} |
|---|
| 2402 | |
|---|
| 2403 | for key in ('FreePrm1','FreePrm2','FreePrm3'): |
|---|
| 2404 | parmVal = G2G.ValidatedTxtCtrl(G2frame.dataDisplay,Controls,key,typeHint=str, |
|---|
| 2405 | notBlank=False) |
|---|
| 2406 | parmSizer.Add(parmVal,1,wx.EXPAND) |
|---|
| 2407 | parmVal = G2G.ValidatedTxtCtrl(G2frame.dataDisplay,data,key,typeHint=float) |
|---|
| 2408 | parmSizer.Add(parmVal,1,wx.EXPAND) |
|---|
| 2409 | labelLst.append(Controls[key]) |
|---|
| 2410 | dspLst.append(None) |
|---|
| 2411 | elemKeysLst.append([key]) |
|---|
| 2412 | refFlgElem.append(None) |
|---|
| 2413 | |
|---|
| 2414 | mainSizer.Add(parmSizer,1,wx.EXPAND) |
|---|
| 2415 | mainSizer.Add((0,5),0) |
|---|
| 2416 | if 'SASD' in histName: |
|---|
| 2417 | rho = [0.,0.] |
|---|
| 2418 | anomrho = [0.,0.] |
|---|
| 2419 | mu = 0. |
|---|
| 2420 | subSizer = wx.FlexGridSizer(0,4,5,5) |
|---|
| 2421 | Substances = G2frame.PatternTree.GetItemPyData( |
|---|
| 2422 | G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Substances')) |
|---|
| 2423 | for id,item in enumerate(data['Materials']): |
|---|
| 2424 | subSizer.Add(wx.StaticText(G2frame.dataDisplay,label=' Material: '),0,WACV) |
|---|
| 2425 | matsel = wx.ComboBox(G2frame.dataDisplay,value=item['Name'],choices=Substances['Substances'].keys(), |
|---|
| 2426 | style=wx.CB_READONLY|wx.CB_DROPDOWN) |
|---|
| 2427 | Info[matsel.GetId()] = id |
|---|
| 2428 | matsel.Bind(wx.EVT_COMBOBOX,OnMaterial) |
|---|
| 2429 | subSizer.Add(matsel,0,WACV) |
|---|
| 2430 | subSizer.Add(wx.StaticText(G2frame.dataDisplay,label=' Volume fraction: '),0,WACV) |
|---|
| 2431 | volfrac = G2G.ValidatedTxtCtrl(G2frame.dataDisplay,item,'VolFrac', |
|---|
| 2432 | min=0.,max=1.,nDig=(10,3),typeHint=float,OnLeave=OnVolFrac) |
|---|
| 2433 | subSizer.Add(volfrac,0,WACV) |
|---|
| 2434 | material = Substances['Substances'][item['Name']] |
|---|
| 2435 | mu += item['VolFrac']*material.get('XAbsorption',0.) |
|---|
| 2436 | rho[id] = material['Scatt density'] |
|---|
| 2437 | anomrho[id] = material.get('XAnom density',0.) |
|---|
| 2438 | data['Contrast'] = [(rho[1]-rho[0])**2,(anomrho[1]-anomrho[0])**2] |
|---|
| 2439 | mainSizer.Add(subSizer,0) |
|---|
| 2440 | conSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 2441 | conSizer.Add(wx.StaticText(G2frame.dataDisplay,label=' Contrast: %10.2f '%(data['Contrast'][0])),0,WACV) |
|---|
| 2442 | conSizer.Add(wx.StaticText(G2frame.dataDisplay,label=' Anom. Contrast: %10.2f '%(data['Contrast'][1])),0,WACV) |
|---|
| 2443 | mut = mu*data['Thick'] |
|---|
| 2444 | conSizer.Add(wx.StaticText(G2frame.dataDisplay,label=' Transmission (calc): %10.3f '%(np.exp(-mut))),0,WACV) |
|---|
| 2445 | mainSizer.Add(conSizer,0) |
|---|
| 2446 | |
|---|
| 2447 | mainSizer.Layout() |
|---|
| 2448 | G2frame.dataDisplay.SetSizer(mainSizer) |
|---|
| 2449 | Size = mainSizer.Fit(G2frame.dataFrame) |
|---|
| 2450 | G2frame.dataDisplay.SetSize(Size) |
|---|
| 2451 | G2frame.dataFrame.setSizePosLeft(Size) |
|---|
| 2452 | |
|---|
| 2453 | ################################################################################ |
|---|
| 2454 | ##### Indexing Peaks |
|---|
| 2455 | ################################################################################ |
|---|
| 2456 | |
|---|
| 2457 | def UpdateIndexPeaksGrid(G2frame, data): |
|---|
| 2458 | '''respond to selection of PWDR Index Peak List data |
|---|
| 2459 | tree item. |
|---|
| 2460 | ''' |
|---|
| 2461 | bravaisSymb = ['Fm3m','Im3m','Pm3m','R3-H','P6/mmm','I4/mmm', |
|---|
| 2462 | 'P4/mmm','Fmmm','Immm','Cmmm','Pmmm','C2/m','P2/m','P1'] |
|---|
| 2463 | IndexId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Index Peak List') |
|---|
| 2464 | Inst = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))[0] |
|---|
| 2465 | limitId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Limits') |
|---|
| 2466 | Limits = G2frame.PatternTree.GetItemPyData(limitId) |
|---|
| 2467 | def RefreshIndexPeaksGrid(event): |
|---|
| 2468 | r,c = event.GetRow(),event.GetCol() |
|---|
| 2469 | peaks = G2frame.IndexPeaksTable.GetData() |
|---|
| 2470 | if c == 2: |
|---|
| 2471 | if peaks[r][c]: |
|---|
| 2472 | peaks[r][c] = False |
|---|
| 2473 | else: |
|---|
| 2474 | peaks[r][c] = True |
|---|
| 2475 | G2frame.IndexPeaksTable.SetData(peaks) |
|---|
| 2476 | G2frame.PatternTree.SetItemPyData(IndexId,[peaks,data[1]]) |
|---|
| 2477 | G2frame.dataDisplay.ForceRefresh() |
|---|
| 2478 | if 'PKS' in G2frame.PatternTree.GetItemText(G2frame.PatternId): |
|---|
| 2479 | G2plt.PlotPowderLines(G2frame) |
|---|
| 2480 | else: |
|---|
| 2481 | G2plt.PlotPatterns(G2frame,plotType='PWDR') |
|---|
| 2482 | |
|---|
| 2483 | def OnReload(event): |
|---|
| 2484 | peaks = [] |
|---|
| 2485 | sigs = [] |
|---|
| 2486 | Peaks = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Peak List')) |
|---|
| 2487 | for ip,peak in enumerate(Peaks['peaks']): |
|---|
| 2488 | dsp = G2lat.Pos2dsp(Inst,peak[0]) |
|---|
| 2489 | peaks.append([peak[0],peak[2],True,False,0,0,0,dsp,0.0]) #SS? |
|---|
| 2490 | try: |
|---|
| 2491 | sig = Peaks['sigDict']['pos'+str(ip)] |
|---|
| 2492 | except KeyError: |
|---|
| 2493 | sig = 0. |
|---|
| 2494 | sigs.append(sig) |
|---|
| 2495 | data = [peaks,sigs] |
|---|
| 2496 | G2frame.PatternTree.SetItemPyData(IndexId,data) |
|---|
| 2497 | UpdateIndexPeaksGrid(G2frame,data) |
|---|
| 2498 | |
|---|
| 2499 | def KeyEditPickGrid(event): |
|---|
| 2500 | colList = G2frame.dataDisplay.GetSelectedCols() |
|---|
| 2501 | data = G2frame.PatternTree.GetItemPyData(IndexId) |
|---|
| 2502 | if event.GetKeyCode() == wx.WXK_RETURN: |
|---|
| 2503 | event.Skip(True) |
|---|
| 2504 | elif event.GetKeyCode() == wx.WXK_CONTROL: |
|---|
| 2505 | event.Skip(True) |
|---|
| 2506 | elif event.GetKeyCode() == wx.WXK_SHIFT: |
|---|
| 2507 | event.Skip(True) |
|---|
| 2508 | elif colList: |
|---|
| 2509 | G2frame.dataDisplay.ClearSelection() |
|---|
| 2510 | key = event.GetKeyCode() |
|---|
| 2511 | for col in colList: |
|---|
| 2512 | if G2frame.IndexPeaksTable.GetColLabelValue(col) in ['use',]: |
|---|
| 2513 | if key == 89: #'Y' |
|---|
| 2514 | for row in range(G2frame.IndexPeaksTable.GetNumberRows()): data[0][row][col]=True |
|---|
| 2515 | elif key == 78: #'N' |
|---|
| 2516 | for row in range(G2frame.IndexPeaksTable.GetNumberRows()): data[0][row][col]=False |
|---|
| 2517 | elif key == 83: # 'S' |
|---|
| 2518 | for row in range(G2frame.IndexPeaksTable.GetNumberRows()): data[0][row][col] = not data[0][row][col] |
|---|
| 2519 | |
|---|
| 2520 | |
|---|
| 2521 | if G2frame.dataDisplay: |
|---|
| 2522 | G2frame.dataFrame.Clear() |
|---|
| 2523 | if not G2frame.dataFrame.GetStatusBar(): |
|---|
| 2524 | G2frame.dataFrame.CreateStatusBar() |
|---|
| 2525 | if 'PWD' in G2frame.PatternTree.GetItemText(G2frame.PatternId): |
|---|
| 2526 | G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.IndPeaksMenu) |
|---|
| 2527 | G2frame.Bind(wx.EVT_MENU, OnReload, id=G2gd.wxID_INDXRELOAD) |
|---|
| 2528 | G2frame.dataFrame.IndexPeaks.Enable(False) |
|---|
| 2529 | G2frame.IndexPeaksTable = [] |
|---|
| 2530 | if len(data[0]): |
|---|
| 2531 | G2frame.dataFrame.IndexPeaks.Enable(True) |
|---|
| 2532 | Unit = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Unit Cells List')) |
|---|
| 2533 | if Unit: |
|---|
| 2534 | if len(Unit) == 4: #patch |
|---|
| 2535 | Unit.append({}) |
|---|
| 2536 | controls,bravais,cellist,dmin,ssopt = Unit |
|---|
| 2537 | if 'T' in Inst['Type'][0]: #TOF - use other limit! |
|---|
| 2538 | dmin = G2lat.Pos2dsp(Inst,Limits[1][0]) |
|---|
| 2539 | else: |
|---|
| 2540 | dmin = G2lat.Pos2dsp(Inst,Limits[1][1]) |
|---|
| 2541 | G2frame.HKL = [] |
|---|
| 2542 | if ssopt.get('Use',False): |
|---|
| 2543 | cell = controls[6:12] |
|---|
| 2544 | A = G2lat.cell2A(cell) |
|---|
| 2545 | ibrav = bravaisSymb.index(controls[5]) |
|---|
| 2546 | spc = controls[13] |
|---|
| 2547 | SGData = G2spc.SpcGroup(spc)[1] |
|---|
| 2548 | SSGData = G2spc.SSpcGroup(SGData,ssopt['ssSymb'])[1] |
|---|
| 2549 | Vec = ssopt['ModVec'] |
|---|
| 2550 | maxH = ssopt['maxH'] |
|---|
| 2551 | G2frame.HKL = G2pwd.getHKLMpeak(dmin,Inst,SGData,SSGData,Vec,maxH,A) |
|---|
| 2552 | G2frame.HKL = np.array(G2frame.HKL) |
|---|
| 2553 | data[0] = G2indx.IndexSSPeaks(data[0],G2frame.HKL)[1] |
|---|
| 2554 | else: #select cell from table - no SS |
|---|
| 2555 | for i,cell in enumerate(cellist): |
|---|
| 2556 | if cell[-2]: |
|---|
| 2557 | ibrav = cell[2] |
|---|
| 2558 | A = G2lat.cell2A(cell[3:9]) |
|---|
| 2559 | G2frame.HKL = G2lat.GenHBravais(dmin,ibrav,A) |
|---|
| 2560 | for hkl in G2frame.HKL: |
|---|
| 2561 | hkl.insert(4,G2lat.Dsp2pos(Inst,hkl[3])) |
|---|
| 2562 | G2frame.HKL = np.array(G2frame.HKL) |
|---|
| 2563 | data[0] = G2indx.IndexPeaks(data[0],G2frame.HKL)[1] |
|---|
| 2564 | break |
|---|
| 2565 | rowLabels = [] |
|---|
| 2566 | for i in range(len(data[0])): rowLabels.append(str(i+1)) |
|---|
| 2567 | colLabels = ['position','intensity','use','indexed','h','k','l','d-obs','d-calc'] |
|---|
| 2568 | Types = [wg.GRID_VALUE_FLOAT+':10,4',wg.GRID_VALUE_FLOAT+':10,1',]+2*[wg.GRID_VALUE_BOOL,]+ \ |
|---|
| 2569 | 3*[wg.GRID_VALUE_LONG,]+2*[wg.GRID_VALUE_FLOAT+':10,5',] |
|---|
| 2570 | if len(data[0]) and len(data[0][0]) > 9: |
|---|
| 2571 | colLabels = ['position','intensity','use','indexed','h','k','l','m','d-obs','d-calc'] |
|---|
| 2572 | Types = [wg.GRID_VALUE_FLOAT+':10,4',wg.GRID_VALUE_FLOAT+':10,1',]+2*[wg.GRID_VALUE_BOOL,]+ \ |
|---|
| 2573 | 4*[wg.GRID_VALUE_LONG,]+2*[wg.GRID_VALUE_FLOAT+':10,5',] |
|---|
| 2574 | G2frame.PatternTree.SetItemPyData(IndexId,data) |
|---|
| 2575 | G2frame.IndexPeaksTable = G2G.Table(data[0],rowLabels=rowLabels,colLabels=colLabels,types=Types) |
|---|
| 2576 | G2frame.dataFrame.SetLabel('Index Peak List') |
|---|
| 2577 | G2frame.dataDisplay = G2G.GSGrid(parent=G2frame.dataFrame) |
|---|
| 2578 | G2frame.dataDisplay.SetTable(G2frame.IndexPeaksTable, True) |
|---|
| 2579 | XY = [] |
|---|
| 2580 | Sigs = [] |
|---|
| 2581 | for r in range(G2frame.dataDisplay.GetNumberRows()): |
|---|
| 2582 | for c in range(G2frame.dataDisplay.GetNumberCols()): |
|---|
| 2583 | if c == 2: |
|---|
| 2584 | G2frame.dataDisplay.SetReadOnly(r,c,isReadOnly=False) |
|---|
| 2585 | else: |
|---|
| 2586 | G2frame.dataDisplay.SetReadOnly(r,c,isReadOnly=True) |
|---|
| 2587 | if data[0][r][2] and data[0][r][3]: |
|---|
| 2588 | XY.append([data[0][r][-1],data[0][r][0]]) |
|---|
| 2589 | try: |
|---|
| 2590 | sig = data[1][r] |
|---|
| 2591 | except IndexError: |
|---|
| 2592 | sig = 0. |
|---|
| 2593 | Sigs.append(sig) |
|---|
| 2594 | G2frame.dataDisplay.Bind(wg.EVT_GRID_CELL_LEFT_CLICK, RefreshIndexPeaksGrid) |
|---|
| 2595 | G2frame.dataDisplay.Bind(wx.EVT_KEY_DOWN, KeyEditPickGrid) |
|---|
| 2596 | G2frame.dataDisplay.SetMargins(0,0) |
|---|
| 2597 | G2frame.dataDisplay.AutoSizeColumns(False) |
|---|
| 2598 | G2frame.dataFrame.setSizePosLeft([490,300]) |
|---|
| 2599 | if len(XY): |
|---|
| 2600 | XY = np.array(XY) |
|---|
| 2601 | G2plt.PlotCalib(G2frame,Inst,XY,Sigs,newPlot=True) |
|---|
| 2602 | G2frame.dataFrame.SendSizeEvent() |
|---|
| 2603 | |
|---|
| 2604 | ################################################################################ |
|---|
| 2605 | ##### Unit cells |
|---|
| 2606 | ################################################################################ |
|---|
| 2607 | |
|---|
| 2608 | def UpdateUnitCellsGrid(G2frame, data): |
|---|
| 2609 | '''respond to selection of PWDR Unit Cells data tree item. |
|---|
| 2610 | ''' |
|---|
| 2611 | UnitCellsId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Unit Cells List') |
|---|
| 2612 | SPGlist = G2spc.spglist |
|---|
| 2613 | bravaisSymb = ['Fm3m','Im3m','Pm3m','R3-H','P6/mmm','I4/mmm','P4/mmm', |
|---|
| 2614 | 'Fmmm','Immm','Cmmm','Pmmm','C2/m','P2/m','P1'] |
|---|
| 2615 | spaceGroups = ['F m 3 m','I m 3 m','P m 3 m','R 3 m','P 6/m m m','I 4/m m m', |
|---|
| 2616 | 'P 4/m m m','F m m m','I m m m','C m m m','P m m m','C 2/m','P 2/m','P -1'] |
|---|
| 2617 | Inst = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))[0] |
|---|
| 2618 | Limits = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Limits'))[1] |
|---|
| 2619 | if 'C' in Inst['Type'][0] or 'PKS' in Inst['Type'][0]: |
|---|
| 2620 | wave = G2mth.getWave(Inst) |
|---|
| 2621 | dmin = G2lat.Pos2dsp(Inst,Limits[1]) |
|---|
| 2622 | else: |
|---|
| 2623 | difC = Inst['difC'][1] |
|---|
| 2624 | dmin = G2lat.Pos2dsp(Inst,Limits[0]) |
|---|
| 2625 | |
|---|
| 2626 | def SetLattice(controls): |
|---|
| 2627 | ibrav = bravaisSymb.index(controls[5]) |
|---|
| 2628 | if controls[5] in ['Fm3m','Im3m','Pm3m']: |
|---|
| 2629 | controls[7] = controls[8] = controls[6] |
|---|
| 2630 | controls[9] = controls[10] = controls[11] = 90. |
|---|
| 2631 | elif controls[5] in ['R3m','P6/mmm','I4/mmm','P4/mmm']: |
|---|
| 2632 | controls[7] = controls[6] |
|---|
| 2633 | controls[9] = controls[10] = controls[11] = 90. |
|---|
| 2634 | if controls[5] in ['R3-H','P6/mmm']: |
|---|
| 2635 | controls[11] = 120. |
|---|
| 2636 | elif controls[5] in ['Fmmm','Immm','Cmmm','Pmmm']: |
|---|
| 2637 | controls[9] = controls[10] = controls[11] = 90. |
|---|
| 2638 | elif controls[5] in ['C2/m','P2/m']: |
|---|
| 2639 | controls[9] = controls[11] = 90. # b unique |
|---|
| 2640 | if len(controls) < 13: controls.append(0) |
|---|
| 2641 | controls[12] = G2lat.calc_V(G2lat.cell2A(controls[6:12])) |
|---|
| 2642 | return ibrav |
|---|
| 2643 | |
|---|
| 2644 | def OnNcNo(event): |
|---|
| 2645 | controls[2] = NcNo.GetValue() |
|---|
| 2646 | |
|---|
| 2647 | def OnIfX20(event): |
|---|
| 2648 | G2frame.ifX20 = x20.GetValue() |
|---|
| 2649 | |
|---|
| 2650 | def OnBravais(event): |
|---|
| 2651 | Obj = event.GetEventObject() |
|---|
| 2652 | bravais[bravList.index(Obj.GetId())] = Obj.GetValue() |
|---|
| 2653 | |
|---|
| 2654 | def OnZeroVar(event): |
|---|
| 2655 | controls[0] = zeroVar.GetValue() |
|---|
| 2656 | |
|---|
| 2657 | def OnSSopt(event): |
|---|
| 2658 | if controls[5] in ['Fm3m','Im3m','Pm3m']: |
|---|
| 2659 | SSopt.SetValue(False) |
|---|
| 2660 | G2frame.ErrorDialog('Cubic lattice', 'Superlattice not allowed for a cubic lattice') |
|---|
| 2661 | return |
|---|
| 2662 | ssopt['Use'] = SSopt.GetValue() |
|---|
| 2663 | if 'ssSymb' not in ssopt: |
|---|
| 2664 | ssopt.update({'ssSymb':'(abg)','ModVec':[0.1,0.1,0.1],'maxH':1}) |
|---|
| 2665 | wx.CallAfter(UpdateUnitCellsGrid,G2frame,data) |
|---|
| 2666 | |
|---|
| 2667 | def OnSelMG(event): |
|---|
| 2668 | ssopt['ssSymb'] = selMG.GetValue() |
|---|
| 2669 | Vec = ssopt['ModVec'] |
|---|
| 2670 | modS = G2spc.splitSSsym(ssopt['ssSymb'])[0] |
|---|
| 2671 | ssopt['ModVec'] = G2spc.SSGModCheck(Vec,modS)[0] |
|---|
| 2672 | print ' Selecting: ',controls[13],ssopt['ssSymb'], 'maxH:',ssopt['maxH'] |
|---|
| 2673 | OnHklShow(event) |
|---|
| 2674 | wx.CallAfter(UpdateUnitCellsGrid,G2frame,data) |
|---|
| 2675 | |
|---|
| 2676 | def OnModVal(invalid,value,tc): |
|---|
| 2677 | OnHklShow(tc.event) |
|---|
| 2678 | |
|---|
| 2679 | def OnMoveMod(event): |
|---|
| 2680 | Obj = event.GetEventObject() |
|---|
| 2681 | ObjId = Obj.GetId() |
|---|
| 2682 | Id,valObj = Indx[ObjId] |
|---|
| 2683 | move = Obj.GetValue()*0.01 |
|---|
| 2684 | Obj.SetValue(0) |
|---|
| 2685 | value = min(0.98,max(-0.98,float(valObj.GetValue())+move)) |
|---|
| 2686 | valObj.SetValue('%.4f'%(value)) |
|---|
| 2687 | ssopt['ModVec'][Id] = value |
|---|
| 2688 | OnHklShow(event) |
|---|
| 2689 | |
|---|
| 2690 | def OnMaxMH(event): |
|---|
| 2691 | ssopt['maxH'] = int(maxMH.GetValue()) |
|---|
| 2692 | print ' Selecting: ',controls[13],ssopt['ssSymb'], 'maxH:',ssopt['maxH'] |
|---|
| 2693 | OnHklShow(event) |
|---|
| 2694 | |
|---|
| 2695 | def OnFindMV(event): |
|---|
| 2696 | Peaks = np.copy(peaks[0]) |
|---|
| 2697 | print ' Trying: ',controls[13],ssopt['ssSymb'], 'maxH:',1 |
|---|
| 2698 | dlg = wx.ProgressDialog('Elapsed time','Modulation vector search', |
|---|
| 2699 | style = wx.PD_ELAPSED_TIME|wx.PD_AUTO_HIDE) |
|---|
| 2700 | try: |
|---|
| 2701 | ssopt['ModVec'],result = G2indx.findMV(Peaks,controls,ssopt,Inst,dlg) |
|---|
| 2702 | if len(result[0]) == 2: |
|---|
| 2703 | G2plt.PlotXYZ(G2frame,result[2],1./result[3],labelX='a',labelY='g', |
|---|
| 2704 | newPlot=True,Title='Modulation vector search') |
|---|
| 2705 | finally: |
|---|
| 2706 | dlg.Destroy() |
|---|
| 2707 | OnHklShow(event) |
|---|
| 2708 | wx.CallAfter(UpdateUnitCellsGrid,G2frame,data) |
|---|
| 2709 | |
|---|
| 2710 | def OnBravSel(event): |
|---|
| 2711 | brav = bravSel.GetString(bravSel.GetSelection()) |
|---|
| 2712 | controls[5] = brav |
|---|
| 2713 | controls[13] = SPGlist[brav][0] |
|---|
| 2714 | wx.CallAfter(UpdateUnitCellsGrid,G2frame,data) |
|---|
| 2715 | |
|---|
| 2716 | def OnSpcSel(event): |
|---|
| 2717 | controls[13] = spcSel.GetString(spcSel.GetSelection()) |
|---|
| 2718 | G2frame.dataFrame.RefineCell.Enable(True) |
|---|
| 2719 | OnHklShow(event) |
|---|
| 2720 | |
|---|
| 2721 | def SetCellValue(Obj,ObjId,value): |
|---|
| 2722 | if controls[5] in ['Fm3m','Im3m','Pm3m']: |
|---|
| 2723 | controls[6] = controls[7] = controls[8] = value |
|---|
| 2724 | controls[9] = controls[10] = controls[11] = 90.0 |
|---|
| 2725 | Obj.SetValue("%.5f"%(controls[6])) |
|---|
| 2726 | elif controls[5] in ['R3-H','P6/mmm','I4/mmm','P4/mmm']: |
|---|
| 2727 | if ObjId == 0: |
|---|
| 2728 | controls[6] = controls[7] = value |
|---|
| 2729 | Obj.SetValue("%.5f"%(controls[6])) |
|---|
| 2730 | else: |
|---|
| 2731 | controls[8] = value |
|---|
| 2732 | Obj.SetValue("%.5f"%(controls[8])) |
|---|
| 2733 | controls[9] = controls[10] = controls[11] = 90.0 |
|---|
| 2734 | if controls[5] in ['R3-H','P6/mmm']: |
|---|
| 2735 | controls[11] = 120. |
|---|
| 2736 | elif controls[5] in ['Fmmm','Immm','Cmmm','Pmmm']: |
|---|
| 2737 | controls[6+ObjId] = value |
|---|
| 2738 | Obj.SetValue("%.5f"%(controls[6+ObjId])) |
|---|
| 2739 | controls[9] = controls[10] = controls[11] = 90.0 |
|---|
| 2740 | elif controls[5] in ['C2/m','P2/m']: |
|---|
| 2741 | controls[9] = controls[11] = 90.0 |
|---|
| 2742 | if ObjId != 3: |
|---|
| 2743 | controls[6+ObjId] = value |
|---|
| 2744 | Obj.SetValue("%.5f"%(controls[6+ObjId])) |
|---|
| 2745 | else: |
|---|
| 2746 | controls[10] = value |
|---|
| 2747 | Obj.SetValue("%.3f"%(controls[10])) |
|---|
| 2748 | else: |
|---|
| 2749 | controls[6+ObjId] = value |
|---|
| 2750 | if ObjId < 3: |
|---|
| 2751 | Obj.SetValue("%.5f"%(controls[6+ObjId])) |
|---|
| 2752 | else: |
|---|
| 2753 | Obj.SetValue("%.3f"%(controls[6+ObjId])) |
|---|
| 2754 | controls[12] = G2lat.calc_V(G2lat.cell2A(controls[6:12])) |
|---|
| 2755 | volVal.SetValue("%.3f"%(controls[12])) |
|---|
| 2756 | |
|---|
| 2757 | def OnMoveCell(event): |
|---|
| 2758 | Obj = event.GetEventObject() |
|---|
| 2759 | ObjId = cellList.index(Obj.GetId()) |
|---|
| 2760 | valObj = valDict[Obj.GetId()] |
|---|
| 2761 | if ObjId/2 < 3: |
|---|
| 2762 | move = Obj.GetValue()*0.01 |
|---|
| 2763 | else: |
|---|
| 2764 | move = Obj.GetValue()*0.1 |
|---|
| 2765 | Obj.SetValue(0) |
|---|
| 2766 | value = float(valObj.GetValue())+move |
|---|
| 2767 | SetCellValue(valObj,ObjId/2,value) |
|---|
| 2768 | OnHklShow(event) |
|---|
| 2769 | |
|---|
| 2770 | def OnExportCells(event): |
|---|
| 2771 | pth = G2G.GetExportPath(G2frame) |
|---|
| 2772 | dlg = wx.FileDialog(G2frame, 'Choose Indexing Result csv file', pth, '', |
|---|
| 2773 | 'indexing result file (*.csv)|*.csv',wx.FD_SAVE|wx.FD_OVERWRITE_PROMPT) |
|---|
| 2774 | try: |
|---|
| 2775 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 2776 | filename = dlg.GetPath() |
|---|
| 2777 | filename = os.path.splitext(filename)[0]+'.csv' |
|---|
| 2778 | File = open(filename,'w') |
|---|
| 2779 | names = 'M20,X20,Bravais,a,b,c,alpha,beta,gamma,volume\n' |
|---|
| 2780 | File.write(names) |
|---|
| 2781 | fmt = '%.2f,%d,%s,%.4f,%.4f,%.4f,%.2f,%.2f,%.2f,%.3f\n' |
|---|
| 2782 | for cell in cells: |
|---|
| 2783 | File.write(fmt%(cell[0],cell[1],bravaisSymb[cell[2]], cell[3],cell[4],cell[5], cell[6],cell[7],cell[8],cell[9])) |
|---|
| 2784 | File.close() |
|---|
| 2785 | finally: |
|---|
| 2786 | dlg.Destroy() |
|---|
| 2787 | |
|---|
| 2788 | def OnCellChange(event): |
|---|
| 2789 | event.Skip() |
|---|
| 2790 | Obj = event.GetEventObject() |
|---|
| 2791 | ObjId = cellList.index(Obj.GetId()) |
|---|
| 2792 | try: |
|---|
| 2793 | value = max(1.0,float(Obj.GetValue())) |
|---|
| 2794 | except ValueError: |
|---|
| 2795 | if ObjId/2 < 3: #bad cell edge - reset |
|---|
| 2796 | value = controls[6+ObjId/2] |
|---|
| 2797 | else: #bad angle |
|---|
| 2798 | value = 90. |
|---|
| 2799 | SetCellValue(Obj,ObjId/2,value) |
|---|
| 2800 | wx.CallAfter(UpdateUnitCellsGrid,G2frame,data) |
|---|
| 2801 | |
|---|
| 2802 | def OnHklShow(event): |
|---|
| 2803 | PatternId = G2frame.PatternId |
|---|
| 2804 | peaks = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Index Peak List')) |
|---|
| 2805 | controls,bravais,cells,dminx,ssopt = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Unit Cells List')) |
|---|
| 2806 | cell = controls[6:12] |
|---|
| 2807 | A = G2lat.cell2A(cell) |
|---|
| 2808 | # ibrav = bravaisSymb.index(controls[5]) |
|---|
| 2809 | spc = controls[13] |
|---|
| 2810 | SGData = G2spc.SpcGroup(spc)[1] |
|---|
| 2811 | if ssopt.get('Use',False): |
|---|
| 2812 | SSGData = G2spc.SSpcGroup(SGData,ssopt['ssSymb'])[1] |
|---|
| 2813 | Vec = ssopt['ModVec'] |
|---|
| 2814 | maxH = ssopt['maxH'] |
|---|
| 2815 | G2frame.HKL = G2pwd.getHKLMpeak(dmin,Inst,SGData,SSGData,Vec,maxH,A) |
|---|
| 2816 | peaks = [G2indx.IndexSSPeaks(peaks[0],G2frame.HKL)[1],peaks[1]] #keep esds from peak fit |
|---|
| 2817 | M20,X20 = G2indx.calc_M20SS(peaks[0],G2frame.HKL) |
|---|
| 2818 | else: |
|---|
| 2819 | if len(peaks[0]): |
|---|
| 2820 | # dmin = peaks[0][-1][7] |
|---|
| 2821 | G2frame.HKL = G2pwd.getHKLpeak(dmin,SGData,A,Inst) |
|---|
| 2822 | peaks = [G2indx.IndexPeaks(peaks[0],G2frame.HKL)[1],peaks[1]] #keep esds from peak fit |
|---|
| 2823 | M20,X20 = G2indx.calc_M20(peaks[0],G2frame.HKL) |
|---|
| 2824 | else: |
|---|
| 2825 | M20 = X20 = 0. |
|---|
| 2826 | G2frame.HKL = G2pwd.getHKLpeak(dmin,SGData,A,Inst) |
|---|
| 2827 | G2frame.HKL = np.array(G2frame.HKL) |
|---|
| 2828 | if len(G2frame.HKL): |
|---|
| 2829 | print ' new M20,X20: %.2f %d fraction found: %.3f'%(M20,X20,float(len(peaks[0]))/len(G2frame.HKL)) |
|---|
| 2830 | G2frame.PatternTree.SetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Index Peak List'),peaks) |
|---|
| 2831 | if 'PKS' in G2frame.PatternTree.GetItemText(G2frame.PatternId): |
|---|
| 2832 | G2plt.PlotPowderLines(G2frame) |
|---|
| 2833 | else: |
|---|
| 2834 | G2plt.PlotPatterns(G2frame) |
|---|
| 2835 | |
|---|
| 2836 | def OnSortCells(event): |
|---|
| 2837 | controls,bravais,cells,dminx,ssopt = G2frame.PatternTree.GetItemPyData(UnitCellsId) |
|---|
| 2838 | c = event.GetCol() |
|---|
| 2839 | if colLabels[c] == 'M20': |
|---|
| 2840 | cells = G2indx.sortM20(cells) |
|---|
| 2841 | elif colLabels[c] in ['X20','Bravais','a','b','c','alpha','beta','gamma','Volume']: |
|---|
| 2842 | if c == 1: |
|---|
| 2843 | c += 1 #X20 before Use |
|---|
| 2844 | cells = G2indx.sortCells(cells,c-1) #an extra column (Use) not in cells |
|---|
| 2845 | else: |
|---|
| 2846 | return |
|---|
| 2847 | data = [controls,bravais,cells,dmin,ssopt] |
|---|
| 2848 | G2frame.PatternTree.SetItemPyData(UnitCellsId,data) |
|---|
| 2849 | wx.CallAfter(UpdateUnitCellsGrid,G2frame,data) |
|---|
| 2850 | |
|---|
| 2851 | def CopyUnitCell(event): |
|---|
| 2852 | controls,bravais,cells,dminx,ssopt = G2frame.PatternTree.GetItemPyData(UnitCellsId) |
|---|
| 2853 | for Cell in cells: |
|---|
| 2854 | if Cell[-2]: |
|---|
| 2855 | break |
|---|
| 2856 | cell = Cell[2:9] |
|---|
| 2857 | controls[4] = 1 |
|---|
| 2858 | controls[5] = bravaisSymb[cell[0]] |
|---|
| 2859 | controls[6:12] = cell[1:8] |
|---|
| 2860 | controls[12] = G2lat.calc_V(G2lat.cell2A(controls[6:12])) |
|---|
| 2861 | controls[13] = spaceGroups[bravaisSymb.index(controls[5])] |
|---|
| 2862 | G2frame.PatternTree.SetItemPyData(UnitCellsId,[controls,bravais,cells,dmin,ssopt]) |
|---|
| 2863 | G2frame.dataFrame.RefineCell.Enable(True) |
|---|
| 2864 | wx.CallAfter(UpdateUnitCellsGrid,G2frame,data) |
|---|
| 2865 | |
|---|
| 2866 | def RefineCell(event): |
|---|
| 2867 | |
|---|
| 2868 | def cellPrint(ibrav,A): |
|---|
| 2869 | cell = G2lat.A2cell(A) |
|---|
| 2870 | Vol = G2lat.calc_V(A) |
|---|
| 2871 | if ibrav in ['Fm3m','Im3m','Pm3m']: |
|---|
| 2872 | print " %s%10.6f" % ('a =',cell[0]) |
|---|
| 2873 | elif ibrav in ['R3-H','P6/mmm','I4/mmm','P4/mmm']: |
|---|
| 2874 | print " %s%10.6f %s%10.6f %s%12.3f" % ('a =',cell[0],' c =',cell[2],' volume =',Vol) |
|---|
| 2875 | elif ibrav in ['P4/mmm','Fmmm','Immm','Cmmm','Pmmm']: |
|---|
| 2876 | print " %s%10.6f %s%10.6f %s%10.6f %s%12.3f" % ('a =',cell[0],'b =',cell[1],'c =',cell[2],' volume =',Vol) |
|---|
| 2877 | elif ibrav in ['C2/m','P2/m']: |
|---|
| 2878 | print " %s%10.6f %s%10.6f %s%10.6f %s%8.3f %s%12.3f" % ('a =',cell[0],'b =',cell[1],'c =',cell[2],'beta =',cell[4],' volume =',Vol) |
|---|
| 2879 | else: |
|---|
| 2880 | print " %s%10.6f %s%10.6f %s%10.6f" % ('a =',cell[0],'b =',cell[1],'c =',cell[2]) |
|---|
| 2881 | print " %s%8.3f %s%8.3f %s%8.3f %s%12.3f" % ('alpha =',cell[3],'beta =',cell[4],'gamma =',cell[5],' volume =',Vol) |
|---|
| 2882 | |
|---|
| 2883 | def vecPrint(Vec): |
|---|
| 2884 | print ' %s %10.5f %10.5f %10.5f'%('Modulation vector:',Vec[0],Vec[1],Vec[2]) |
|---|
| 2885 | |
|---|
| 2886 | PatternId = G2frame.PatternId |
|---|
| 2887 | peaks = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Index Peak List')) |
|---|
| 2888 | if not len(peaks[0]): |
|---|
| 2889 | G2frame.ErrorDialog('No peaks!', 'Nothing to refine!') |
|---|
| 2890 | return |
|---|
| 2891 | print ' Refine cell' |
|---|
| 2892 | controls,bravais,cells,dminx,ssopt = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Unit Cells List')) |
|---|
| 2893 | cell = controls[6:12] |
|---|
| 2894 | A = G2lat.cell2A(cell) |
|---|
| 2895 | ibrav = bravaisSymb.index(controls[5]) |
|---|
| 2896 | SGData = G2spc.SpcGroup(controls[13])[1] |
|---|
| 2897 | if 'C' in Inst['Type'][0] or 'PKS' in Inst['Type'][0]: |
|---|
| 2898 | if ssopt.get('Use',False): |
|---|
| 2899 | vecFlags = [True if x in ssopt['ssSymb'] else False for x in ['a','b','g']] |
|---|
| 2900 | SSGData = G2spc.SSpcGroup(SGData,ssopt['ssSymb'])[1] |
|---|
| 2901 | G2frame.HKL = G2pwd.getHKLMpeak(dmin,Inst,SGData,SSGData,ssopt['ModVec'],ssopt['maxH'],A) |
|---|
| 2902 | peaks = [G2indx.IndexSSPeaks(peaks[0],G2frame.HKL)[1],peaks[1]] #put peak fit esds back in peaks |
|---|
| 2903 | Lhkl,M20,X20,Aref,Vec,Zero = \ |
|---|
| 2904 | G2indx.refinePeaksZSS(peaks[0],wave,Inst,SGData,SSGData,ssopt['maxH'],ibrav,A,ssopt['ModVec'],vecFlags,controls[1],controls[0]) |
|---|
| 2905 | else: |
|---|
| 2906 | G2frame.HKL = G2pwd.getHKLpeak(dmin,SGData,A,Inst) |
|---|
| 2907 | peaks = [G2indx.IndexPeaks(peaks[0],G2frame.HKL)[1],peaks[1]] #put peak fit esds back in peaks |
|---|
| 2908 | Lhkl,M20,X20,Aref,Zero = G2indx.refinePeaksZ(peaks[0],wave,ibrav,A,controls[1],controls[0]) |
|---|
| 2909 | else: |
|---|
| 2910 | if ssopt.get('Use',False): |
|---|
| 2911 | vecFlags = [True if x in ssopt['ssSymb'] else False for x in ['a','b','g']] |
|---|
| 2912 | SSGData = G2spc.SSpcGroup(SGData,ssopt['ssSymb'])[1] |
|---|
| 2913 | G2frame.HKL = G2pwd.getHKLMpeak(dmin,Inst,SGData,SSGData,ssopt['ModVec'],ssopt['maxH'],A) |
|---|
| 2914 | peaks = [G2indx.IndexSSPeaks(peaks[0],G2frame.HKL)[1],peaks[1]] #put peak fit esds back in peaks |
|---|
| 2915 | Lhkl,M20,X20,Aref,Vec,Zero = \ |
|---|
| 2916 | G2indx.refinePeaksTSS(peaks[0],difC,Inst,SGData,SSGData,ssopt['maxH'],ibrav,A,ssopt['ModVec'],vecFlags,controls[1],controls[0]) |
|---|
| 2917 | else: |
|---|
| 2918 | G2frame.HKL = G2pwd.getHKLpeak(dmin,SGData,A,Inst) |
|---|
| 2919 | peaks = [G2indx.IndexPeaks(peaks[0],G2frame.HKL)[1],peaks[1]] #put peak fit esds back in peaks |
|---|
| 2920 | Lhkl,M20,X20,Aref,Zero = G2indx.refinePeaksT(peaks[0],difC,ibrav,A,controls[1],controls[0]) |
|---|
| 2921 | G2frame.HKL = np.array(G2frame.HKL) |
|---|
| 2922 | controls[1] = Zero |
|---|
| 2923 | controls[6:12] = G2lat.A2cell(Aref) |
|---|
| 2924 | controls[12] = G2lat.calc_V(Aref) |
|---|
| 2925 | cells = G2frame.PatternTree.GetItemPyData(UnitCellsId)[2] |
|---|
| 2926 | for cell in cells: |
|---|
| 2927 | cell[-2] = False |
|---|
| 2928 | cells.insert(0,[M20,X20,ibrav]+controls[6:13]+[True,False]) |
|---|
| 2929 | if ssopt.get('Use',False): |
|---|
| 2930 | ssopt['ModVec'] = Vec |
|---|
| 2931 | G2frame.HKL = G2pwd.getHKLMpeak(dmin,Inst,SGData,SSGData,ssopt['ModVec'],ssopt['maxH'],A) |
|---|
| 2932 | else: |
|---|
| 2933 | G2frame.HKL = G2pwd.getHKLpeak(dmin,SGData,A,Inst) |
|---|
| 2934 | data = [controls,bravais,cells,dmin,ssopt] |
|---|
| 2935 | G2frame.PatternTree.SetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Unit Cells List'),data) |
|---|
| 2936 | print " %s%10.3f" % ('refinement M20 = ',M20) |
|---|
| 2937 | print ' unindexed lines = ',X20 |
|---|
| 2938 | cellPrint(controls[5],Aref) |
|---|
| 2939 | ip = 4 |
|---|
| 2940 | if ssopt.get('Use',False): |
|---|
| 2941 | vecPrint(Vec) |
|---|
| 2942 | ip = 5 |
|---|
| 2943 | for hkl in G2frame.HKL: |
|---|
| 2944 | hkl[ip] = G2lat.Dsp2pos(Inst,hkl[ip-1])+controls[1] |
|---|
| 2945 | G2frame.HKL = np.array(G2frame.HKL) |
|---|
| 2946 | if 'PKS' in G2frame.PatternTree.GetItemText(G2frame.PatternId): |
|---|
| 2947 | G2plt.PlotPowderLines(G2frame) |
|---|
| 2948 | else: |
|---|
| 2949 | G2plt.PlotPatterns(G2frame) |
|---|
| 2950 | wx.CallAfter(UpdateUnitCellsGrid,G2frame,data) |
|---|
| 2951 | |
|---|
| 2952 | def OnIndexPeaks(event): |
|---|
| 2953 | PatternId = G2frame.PatternId |
|---|
| 2954 | print 'Peak Indexing' |
|---|
| 2955 | keepcells = [] |
|---|
| 2956 | try: |
|---|
| 2957 | controls,bravais,cells,dminx,ssopt = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Unit Cells List')) |
|---|
| 2958 | for cell in cells: |
|---|
| 2959 | if cell[11]: |
|---|
| 2960 | cell[10] = False #clear selection flag on keepers |
|---|
| 2961 | keepcells.append(cell) |
|---|
| 2962 | except IndexError: |
|---|
| 2963 | pass |
|---|
| 2964 | except ValueError: |
|---|
| 2965 | G2frame.ErrorDialog('Error','Need to set controls in Unit Cell List first') |
|---|
| 2966 | return |
|---|
| 2967 | if ssopt.get('Use',False): |
|---|
| 2968 | G2frame.ErrorDialog('Super lattice error','Indexing not available for super lattices') |
|---|
| 2969 | return |
|---|
| 2970 | if True not in bravais: |
|---|
| 2971 | G2frame.ErrorDialog('Error','No Bravais lattices selected') |
|---|
| 2972 | return |
|---|
| 2973 | if not len(peaks[0]): |
|---|
| 2974 | G2frame.ErrorDialog('Error','Index Peak List is empty') |
|---|
| 2975 | return |
|---|
| 2976 | if len(peaks[0][0]) > 9: |
|---|
| 2977 | G2frame.ErrorDialog('Error','You need to reload Index Peaks List first') |
|---|
| 2978 | return |
|---|
| 2979 | G2frame.dataFrame.CopyCell.Enable(False) |
|---|
| 2980 | G2frame.dataFrame.RefineCell.Enable(False) |
|---|
| 2981 | dlg = wx.ProgressDialog("Generated reflections",'0 '+" cell search for "+bravaisNames[ibrav],101, |
|---|
| 2982 | # style = wx.PD_ELAPSED_TIME|wx.PD_AUTO_HIDE|wx.PD_REMAINING_TIME|wx.PD_CAN_SKIP|wx.PD_CAN_ABORT) #desn't work in 32 bit versions |
|---|
| 2983 | style = wx.PD_ELAPSED_TIME|wx.PD_AUTO_HIDE|wx.PD_REMAINING_TIME|wx.PD_CAN_ABORT) |
|---|
| 2984 | try: |
|---|
| 2985 | OK,dmin,newcells = G2indx.DoIndexPeaks(peaks[0],controls,bravais,dlg,G2frame.ifX20) |
|---|
| 2986 | finally: |
|---|
| 2987 | dlg.Destroy() |
|---|
| 2988 | cells = keepcells+newcells |
|---|
| 2989 | cells = G2indx.sortM20(cells) |
|---|
| 2990 | if OK: |
|---|
| 2991 | cells[0][10] = True #select best M20 |
|---|
| 2992 | data = [controls,bravais,cells,dmin,ssopt] |
|---|
| 2993 | G2frame.PatternTree.SetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Unit Cells List'),data) |
|---|
| 2994 | bestCell = cells[0] |
|---|
| 2995 | if bestCell[0] > 10.: |
|---|
| 2996 | G2frame.HKL = G2lat.GenHBravais(dmin,bestCell[2],G2lat.cell2A(bestCell[3:9])) |
|---|
| 2997 | for hkl in G2frame.HKL: |
|---|
| 2998 | hkl.insert(4,G2lat.Dsp2pos(Inst,hkl[3])+controls[1]) |
|---|
| 2999 | G2frame.HKL = np.array(G2frame.HKL) |
|---|
| 3000 | if 'PKS' in G2frame.PatternTree.GetItemText(G2frame.PatternId): |
|---|
| 3001 | G2plt.PlotPowderLines(G2frame) |
|---|
| 3002 | else: |
|---|
| 3003 | G2plt.PlotPatterns(G2frame) |
|---|
| 3004 | G2frame.dataFrame.CopyCell.Enable(True) |
|---|
| 3005 | G2frame.dataFrame.IndexPeaks.Enable(True) |
|---|
| 3006 | G2frame.dataFrame.MakeNewPhase.Enable(True) |
|---|
| 3007 | G2frame.ifX20 = True |
|---|
| 3008 | wx.CallAfter(UpdateUnitCellsGrid,G2frame,data) |
|---|
| 3009 | |
|---|
| 3010 | def RefreshUnitCellsGrid(event): |
|---|
| 3011 | data = G2frame.PatternTree.GetItemPyData(UnitCellsId) |
|---|
| 3012 | cells,dminx = data[2:4] |
|---|
| 3013 | r,c = event.GetRow(),event.GetCol() |
|---|
| 3014 | if cells: |
|---|
| 3015 | if c == 2: |
|---|
| 3016 | for i in range(len(cells)): |
|---|
| 3017 | cells[i][-2] = False |
|---|
| 3018 | UnitCellsTable.SetValue(i,c,False) |
|---|
| 3019 | UnitCellsTable.SetValue(r,c,True) |
|---|
| 3020 | gridDisplay.ForceRefresh() |
|---|
| 3021 | cells[r][-2] = True |
|---|
| 3022 | ibrav = cells[r][2] |
|---|
| 3023 | A = G2lat.cell2A(cells[r][3:9]) |
|---|
| 3024 | G2frame.HKL = G2lat.GenHBravais(dmin,ibrav,A) |
|---|
| 3025 | for hkl in G2frame.HKL: |
|---|
| 3026 | hkl.insert(4,G2lat.Dsp2pos(Inst,hkl[3])+controls[1]) |
|---|
| 3027 | G2frame.HKL = np.array(G2frame.HKL) |
|---|
| 3028 | if 'PKS' in G2frame.PatternTree.GetItemText(G2frame.PatternId): |
|---|
| 3029 | G2plt.PlotPowderLines(G2frame) |
|---|
| 3030 | else: |
|---|
| 3031 | G2plt.PlotPatterns(G2frame) |
|---|
| 3032 | elif c == 11: |
|---|
| 3033 | if UnitCellsTable.GetValue(r,c): |
|---|
| 3034 | UnitCellsTable.SetValue(r,c,False) |
|---|
| 3035 | cells[r][c] = False |
|---|
| 3036 | else: |
|---|
| 3037 | cells[r][c] = True |
|---|
| 3038 | UnitCellsTable.SetValue(r,c,True) |
|---|
| 3039 | gridDisplay.ForceRefresh() |
|---|
| 3040 | G2frame.PatternTree.SetItemPyData(UnitCellsId,data) |
|---|
| 3041 | |
|---|
| 3042 | def MakeNewPhase(event): |
|---|
| 3043 | if not G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Phases'): |
|---|
| 3044 | sub = G2frame.PatternTree.AppendItem(parent=G2frame.root,text='Phases') |
|---|
| 3045 | else: |
|---|
| 3046 | sub = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Phases') |
|---|
| 3047 | PhaseName = '' |
|---|
| 3048 | dlg = wx.TextEntryDialog(None,'Enter a name for this phase','Phase Name Entry','New phase', |
|---|
| 3049 | style=wx.OK) |
|---|
| 3050 | try: |
|---|
| 3051 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 3052 | PhaseName = dlg.GetValue() |
|---|
| 3053 | cells = G2frame.PatternTree.GetItemPyData(UnitCellsId)[2] |
|---|
| 3054 | for Cell in cells: |
|---|
| 3055 | if Cell[-2]: |
|---|
| 3056 | break |
|---|
| 3057 | cell = Cell[2:10] |
|---|
| 3058 | sub = G2frame.PatternTree.AppendItem(parent=sub,text=PhaseName) |
|---|
| 3059 | E,SGData = G2spc.SpcGroup(controls[13]) |
|---|
| 3060 | G2frame.PatternTree.SetItemPyData(sub, \ |
|---|
| 3061 | G2IO.SetNewPhase(Name=PhaseName,SGData=SGData,cell=cell[1:],Super=ssopt)) |
|---|
| 3062 | Status.SetStatusText('Change space group from '+str(controls[13])+' if needed') |
|---|
| 3063 | finally: |
|---|
| 3064 | dlg.Destroy() |
|---|
| 3065 | |
|---|
| 3066 | if G2frame.dataDisplay: |
|---|
| 3067 | G2frame.dataFrame.DestroyChildren() |
|---|
| 3068 | G2frame.dataDisplay = wxscroll.ScrolledPanel(G2frame.dataFrame) |
|---|
| 3069 | G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.IndexMenu) |
|---|
| 3070 | if not G2frame.dataFrame.GetStatusBar(): |
|---|
| 3071 | Status = G2frame.dataFrame.CreateStatusBar() |
|---|
| 3072 | G2frame.Bind(wx.EVT_MENU, OnIndexPeaks, id=G2gd.wxID_INDEXPEAKS) |
|---|
| 3073 | G2frame.Bind(wx.EVT_MENU, CopyUnitCell, id=G2gd.wxID_COPYCELL) |
|---|
| 3074 | G2frame.Bind(wx.EVT_MENU, RefineCell, id=G2gd.wxID_REFINECELL) |
|---|
| 3075 | G2frame.Bind(wx.EVT_MENU, MakeNewPhase, id=G2gd.wxID_MAKENEWPHASE) |
|---|
| 3076 | G2frame.Bind(wx.EVT_MENU, OnExportCells, id=G2gd.wxID_EXPORTCELLS) |
|---|
| 3077 | |
|---|
| 3078 | controls,bravais,cells,dminx,ssopt = data |
|---|
| 3079 | if len(controls) < 13: #add cell volume if missing |
|---|
| 3080 | controls.append(G2lat.calc_V(G2lat.cell2A(controls[6:12]))) |
|---|
| 3081 | if len(controls) < 14: #add space group used in indexing |
|---|
| 3082 | controls.append(spaceGroups[bravaisSymb.index(controls[5])]) |
|---|
| 3083 | G2frame.PatternTree.SetItemPyData(UnitCellsId,data) #update with volume |
|---|
| 3084 | bravaisNames = ['Cubic-F','Cubic-I','Cubic-P','Trigonal-R','Trigonal/Hexagonal-P', |
|---|
| 3085 | 'Tetragonal-I','Tetragonal-P','Orthorhombic-F','Orthorhombic-I','Orthorhombic-C', |
|---|
| 3086 | 'Orthorhombic-P','Monoclinic-C','Monoclinic-P','Triclinic'] |
|---|
| 3087 | cellGUIlist = [[[0,1,2],4,zip([" Unit cell: a = "," Vol = "],["%.5f","%.3f"],[True,False],[0,0])], |
|---|
| 3088 | [[3,4,5,6],6,zip([" Unit cell: a = "," c = "," Vol = "],["%.5f","%.5f","%.3f"],[True,True,False],[0,2,0])], |
|---|
| 3089 | [[7,8,9,10],8,zip([" Unit cell: a = "," b = "," c = "," Vol = "],["%.5f","%.5f","%.5f","%.3f"], |
|---|
| 3090 | [True,True,True,False],[0,1,2,0])], |
|---|
| 3091 | [[11,12],10,zip([" Unit cell: a = "," b = "," c = "," beta = "," Vol = "], |
|---|
| 3092 | ["%.5f","%.5f","%.5f","%.3f","%.3f"],[True,True,True,True,False],[0,1,2,4,0])], |
|---|
| 3093 | [[13,],8,zip([" Unit cell: a = "," b = "," c = "," Vol = "," alpha = "," beta = "," gamma = "], |
|---|
| 3094 | ["%.5f","%.5f","%.5f","%.3f","%.3f","%.3f","%.3f"], |
|---|
| 3095 | [True,True,True,False,True,True,True],[0,1,2,0,3,4,5])]] |
|---|
| 3096 | |
|---|
| 3097 | G2frame.dataFrame.SetLabel('Unit Cells List') |
|---|
| 3098 | G2frame.dataFrame.IndexPeaks.Enable(False) |
|---|
| 3099 | peaks = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Index Peak List')) |
|---|
| 3100 | if peaks: |
|---|
| 3101 | G2frame.dataFrame.IndexPeaks.Enable(True) |
|---|
| 3102 | G2frame.dataFrame.RefineCell.Enable(False) |
|---|
| 3103 | if controls[12] > 1.0: #if a "real" volume (i.e. not default) |
|---|
| 3104 | G2frame.dataFrame.RefineCell.Enable(True) |
|---|
| 3105 | G2frame.dataFrame.CopyCell.Enable(False) |
|---|
| 3106 | G2frame.dataFrame.MakeNewPhase.Enable(False) |
|---|
| 3107 | G2frame.dataFrame.ExportCells.Enable(False) |
|---|
| 3108 | if cells: |
|---|
| 3109 | G2frame.dataFrame.CopyCell.Enable(True) |
|---|
| 3110 | G2frame.dataFrame.MakeNewPhase.Enable(True) |
|---|
| 3111 | G2frame.dataFrame.ExportCells.Enable(True) |
|---|
| 3112 | mainSizer = wx.BoxSizer(wx.VERTICAL) |
|---|
| 3113 | mainSizer.Add(wx.StaticText(parent=G2frame.dataDisplay,label=' Indexing controls: '),0,WACV) |
|---|
| 3114 | mainSizer.Add((5,5),0) |
|---|
| 3115 | littleSizer = wx.FlexGridSizer(0,5,5,5) |
|---|
| 3116 | littleSizer.Add(wx.StaticText(parent=G2frame.dataDisplay,label=' Max Nc/Nobs '),0,WACV) |
|---|
| 3117 | NcNo = wx.SpinCtrl(G2frame.dataDisplay) |
|---|
| 3118 | NcNo.SetRange(2,8) |
|---|
| 3119 | NcNo.SetValue(controls[2]) |
|---|
| 3120 | NcNo.Bind(wx.EVT_SPINCTRL,OnNcNo) |
|---|
| 3121 | littleSizer.Add(NcNo,0,WACV) |
|---|
| 3122 | littleSizer.Add(wx.StaticText(G2frame.dataDisplay,label=' Start Volume '),0,WACV) |
|---|
| 3123 | startVol = G2G.ValidatedTxtCtrl(G2frame.dataDisplay,controls,3,typeHint=int,min=25) |
|---|
| 3124 | littleSizer.Add(startVol,0,WACV) |
|---|
| 3125 | x20 = wx.CheckBox(G2frame.dataDisplay,label='Use M20/(X20+1)?') |
|---|
| 3126 | x20.SetValue(G2frame.ifX20) |
|---|
| 3127 | x20.Bind(wx.EVT_CHECKBOX,OnIfX20) |
|---|
| 3128 | littleSizer.Add(x20,0,WACV) |
|---|
| 3129 | mainSizer.Add(littleSizer,0) |
|---|
| 3130 | mainSizer.Add((5,5),0) |
|---|
| 3131 | mainSizer.Add(wx.StaticText(G2frame.dataDisplay,label=' Select Bravais Lattices for indexing: '), |
|---|
| 3132 | 0,WACV) |
|---|
| 3133 | mainSizer.Add((5,5),0) |
|---|
| 3134 | littleSizer = wx.FlexGridSizer(0,7,5,5) |
|---|
| 3135 | bravList = [] |
|---|
| 3136 | bravs = zip(bravais,bravaisNames) |
|---|
| 3137 | for brav,bravName in bravs: |
|---|
| 3138 | bravCk = wx.CheckBox(G2frame.dataDisplay,label=bravName) |
|---|
| 3139 | bravList.append(bravCk.GetId()) |
|---|
| 3140 | bravCk.SetValue(brav) |
|---|
| 3141 | bravCk.Bind(wx.EVT_CHECKBOX,OnBravais) |
|---|
| 3142 | littleSizer.Add(bravCk,0,WACV) |
|---|
| 3143 | mainSizer.Add(littleSizer,0) |
|---|
| 3144 | mainSizer.Add((5,5),0) |
|---|
| 3145 | |
|---|
| 3146 | mainSizer.Add(wx.StaticText(parent=G2frame.dataDisplay,label=' Cell Test & Refinement: '),0,WACV) |
|---|
| 3147 | mainSizer.Add((5,5),0) |
|---|
| 3148 | littleSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 3149 | littleSizer.Add(wx.StaticText(G2frame.dataDisplay,label=" Bravais lattice "),0,WACV) |
|---|
| 3150 | bravSel = wx.Choice(G2frame.dataDisplay,choices=bravaisSymb) |
|---|
| 3151 | bravSel.SetSelection(bravaisSymb.index(controls[5])) |
|---|
| 3152 | bravSel.Bind(wx.EVT_CHOICE,OnBravSel) |
|---|
| 3153 | littleSizer.Add(bravSel,0,WACV) |
|---|
| 3154 | littleSizer.Add(wx.StaticText(G2frame.dataDisplay,label=" Space group "),0,WACV) |
|---|
| 3155 | spcSel = wx.Choice(G2frame.dataDisplay,choices=SPGlist[controls[5]]) |
|---|
| 3156 | spcSel.SetSelection(SPGlist[controls[5]].index(controls[13])) |
|---|
| 3157 | spcSel.Bind(wx.EVT_CHOICE,OnSpcSel) |
|---|
| 3158 | littleSizer.Add(spcSel,0,WACV) |
|---|
| 3159 | if ssopt.get('Use',False): #zero for super lattice doesn't work! |
|---|
| 3160 | controls[0] = False |
|---|
| 3161 | else: |
|---|
| 3162 | littleSizer.Add(wx.StaticText(G2frame.dataDisplay,label=" Zero offset"),0,WACV) |
|---|
| 3163 | zero = G2G.ValidatedTxtCtrl(G2frame.dataDisplay,controls,1,nDig=(10,4),typeHint=float,min=-5.,max=5.) |
|---|
| 3164 | littleSizer.Add(zero,0,WACV) |
|---|
| 3165 | zeroVar = wx.CheckBox(G2frame.dataDisplay,label="Refine?") |
|---|
| 3166 | zeroVar.SetValue(controls[0]) |
|---|
| 3167 | zeroVar.Bind(wx.EVT_CHECKBOX,OnZeroVar) |
|---|
| 3168 | littleSizer.Add(zeroVar,0,WACV) |
|---|
| 3169 | SSopt = wx.CheckBox(G2frame.dataDisplay,label="Super lattice?") |
|---|
| 3170 | SSopt.SetValue(ssopt.get('Use',False)) |
|---|
| 3171 | SSopt.Bind(wx.EVT_CHECKBOX,OnSSopt) |
|---|
| 3172 | littleSizer.Add(SSopt,0,WACV) |
|---|
| 3173 | hklShow = wx.Button(G2frame.dataDisplay,label="Show hkl positions") |
|---|
| 3174 | hklShow.Bind(wx.EVT_BUTTON,OnHklShow) |
|---|
| 3175 | littleSizer.Add(hklShow,0,WACV) |
|---|
| 3176 | mainSizer.Add(littleSizer,0) |
|---|
| 3177 | |
|---|
| 3178 | mainSizer.Add((5,5),0) |
|---|
| 3179 | ibrav = SetLattice(controls) |
|---|
| 3180 | for cellGUI in cellGUIlist: |
|---|
| 3181 | if ibrav in cellGUI[0]: |
|---|
| 3182 | useGUI = cellGUI |
|---|
| 3183 | cellList = [] |
|---|
| 3184 | valDict = {} |
|---|
| 3185 | littleSizer = wx.FlexGridSizer(0,useGUI[1],5,5) |
|---|
| 3186 | for txt,fmt,ifEdit,Id in useGUI[2]: |
|---|
| 3187 | littleSizer.Add(wx.StaticText(G2frame.dataDisplay,label=txt),0,WACV) |
|---|
| 3188 | if ifEdit: #a,b,c,etc. |
|---|
| 3189 | # azmthOff = G2G.ValidatedTxtCtrl(G2frame.dataDisplay,data,'azmthOff',nDig=(10,2),typeHint=float,OnLeave=OnAzmthOff) |
|---|
| 3190 | cellVal = wx.TextCtrl(G2frame.dataDisplay,value=(fmt%(controls[6+Id])),style=wx.TE_PROCESS_ENTER) |
|---|
| 3191 | cellVal.Bind(wx.EVT_TEXT_ENTER,OnCellChange) |
|---|
| 3192 | cellVal.Bind(wx.EVT_KILL_FOCUS,OnCellChange) |
|---|
| 3193 | valSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 3194 | valSizer.Add(cellVal,0,WACV) |
|---|
| 3195 | cellSpin = wx.SpinButton(G2frame.dataDisplay,style=wx.SP_VERTICAL,size=wx.Size(20,20)) |
|---|
| 3196 | cellSpin.SetValue(0) |
|---|
| 3197 | cellSpin.SetRange(-1,1) |
|---|
| 3198 | cellSpin.Bind(wx.EVT_SPIN, OnMoveCell) |
|---|
| 3199 | valSizer.Add(cellSpin,0,WACV) |
|---|
| 3200 | littleSizer.Add(valSizer,0,WACV) |
|---|
| 3201 | cellList.append(cellVal.GetId()) |
|---|
| 3202 | cellList.append(cellSpin.GetId()) |
|---|
| 3203 | valDict[cellSpin.GetId()] = cellVal |
|---|
| 3204 | else: #volume |
|---|
| 3205 | volVal = wx.TextCtrl(G2frame.dataDisplay,value=(fmt%(controls[12])),style=wx.TE_READONLY) |
|---|
| 3206 | volVal.SetBackgroundColour(VERY_LIGHT_GREY) |
|---|
| 3207 | littleSizer.Add(volVal,0,WACV) |
|---|
| 3208 | mainSizer.Add(littleSizer,0) |
|---|
| 3209 | if ssopt.get('Use',False): #super lattice display |
|---|
| 3210 | indChoice = ['1','2','3','4',] |
|---|
| 3211 | SpSg = controls[13] |
|---|
| 3212 | ssChoice = G2spc.ssdict[SpSg] |
|---|
| 3213 | if ssopt['ssSymb'] not in ssChoice: |
|---|
| 3214 | ssopt['ssSymb'] = ssChoice[0] |
|---|
| 3215 | ssSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 3216 | ssSizer.Add(wx.StaticText(G2frame.dataDisplay,label=' Supersymmetry space group: '+SpSg+' '),0,WACV) |
|---|
| 3217 | selMG = wx.ComboBox(G2frame.dataDisplay,value=ssopt['ssSymb'], |
|---|
| 3218 | choices=ssChoice,style=wx.CB_READONLY|wx.CB_DROPDOWN) |
|---|
| 3219 | selMG.Bind(wx.EVT_COMBOBOX, OnSelMG) |
|---|
| 3220 | ssSizer.Add(selMG,0,WACV) |
|---|
| 3221 | ssSizer.Add(wx.StaticText(G2frame.dataDisplay,label=' Mod. vector: '),0,WACV) |
|---|
| 3222 | modS = G2spc.splitSSsym(ssopt['ssSymb'])[0] |
|---|
| 3223 | ssopt['ModVec'],ifShow = G2spc.SSGModCheck(ssopt['ModVec'],modS) |
|---|
| 3224 | Indx = {} |
|---|
| 3225 | for i,[val,show] in enumerate(zip(ssopt['ModVec'],ifShow)): |
|---|
| 3226 | if show: |
|---|
| 3227 | valSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 3228 | modVal = G2G.ValidatedTxtCtrl(G2frame.dataDisplay,ssopt['ModVec'],i, |
|---|
| 3229 | min=-.98,max=.98,nDig=(10,4),typeHint=float,OnLeave=OnModVal) |
|---|
| 3230 | valSizer.Add(modVal,0,WACV) |
|---|
| 3231 | modSpin = wx.SpinButton(G2frame.dataDisplay,style=wx.SP_VERTICAL,size=wx.Size(20,20)) |
|---|
| 3232 | modSpin.SetValue(0) |
|---|
| 3233 | modSpin.SetRange(-1,1) |
|---|
| 3234 | modSpin.Bind(wx.EVT_SPIN, OnMoveMod) |
|---|
| 3235 | valSizer.Add(modSpin,0,WACV) |
|---|
| 3236 | ssSizer.Add(valSizer,0,WACV) |
|---|
| 3237 | Indx[modVal.GetId()] = i |
|---|
| 3238 | Indx[modSpin.GetId()] = [i,modVal] |
|---|
| 3239 | else: |
|---|
| 3240 | modVal = wx.TextCtrl(G2frame.dataDisplay,value=('%.3f'%(val)), |
|---|
| 3241 | size=wx.Size(50,20),style=wx.TE_READONLY) |
|---|
| 3242 | modVal.SetBackgroundColour(VERY_LIGHT_GREY) |
|---|
| 3243 | ssSizer.Add(modVal,0,WACV) |
|---|
| 3244 | ssSizer.Add(wx.StaticText(G2frame.dataDisplay,label=' Max. M: '),0,WACV) |
|---|
| 3245 | maxMH = wx.ComboBox(G2frame.dataDisplay,value=str(ssopt['maxH']), |
|---|
| 3246 | choices=indChoice,style=wx.CB_READONLY|wx.CB_DROPDOWN) |
|---|
| 3247 | maxMH.Bind(wx.EVT_COMBOBOX, OnMaxMH) |
|---|
| 3248 | ssSizer.Add(maxMH,0,WACV) |
|---|
| 3249 | findMV = wx.Button(G2frame.dataDisplay,label="Find mod. vec.?") |
|---|
| 3250 | findMV.Bind(wx.EVT_BUTTON,OnFindMV) |
|---|
| 3251 | ssSizer.Add(findMV,0,WACV) |
|---|
| 3252 | mainSizer.Add(ssSizer,0) |
|---|
| 3253 | |
|---|
| 3254 | if cells: |
|---|
| 3255 | mainSizer.Add(wx.StaticText(parent=G2frame.dataDisplay,label='\n Indexing Result:'),0,WACV) |
|---|
| 3256 | rowLabels = [] |
|---|
| 3257 | colLabels = ['M20','X20','use','Bravais','a','b','c','alpha','beta','gamma','Volume','Keep'] |
|---|
| 3258 | Types = [wg.GRID_VALUE_FLOAT+':10,2',wg.GRID_VALUE_NUMBER,wg.GRID_VALUE_BOOL,wg.GRID_VALUE_STRING,]+ \ |
|---|
| 3259 | 3*[wg.GRID_VALUE_FLOAT+':10,5',]+3*[wg.GRID_VALUE_FLOAT+':10,3',]+ \ |
|---|
| 3260 | [wg.GRID_VALUE_FLOAT+':10,2',wg.GRID_VALUE_BOOL] |
|---|
| 3261 | table = [] |
|---|
| 3262 | for cell in cells: |
|---|
| 3263 | rowLabels.append('') |
|---|
| 3264 | row = cell[0:2]+[cell[-2]]+[bravaisSymb[cell[2]]]+cell[3:10]+[cell[11],] |
|---|
| 3265 | if cell[-2]: |
|---|
| 3266 | A = G2lat.cell2A(cell[3:9]) |
|---|
| 3267 | G2frame.HKL = G2lat.GenHBravais(dmin,cell[2],A) |
|---|
| 3268 | for hkl in G2frame.HKL: |
|---|
| 3269 | hkl.insert(4,G2lat.Dsp2pos(Inst,hkl[3])+controls[1]) |
|---|
| 3270 | G2frame.HKL = np.array(G2frame.HKL) |
|---|
| 3271 | table.append(row) |
|---|
| 3272 | UnitCellsTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types) |
|---|
| 3273 | gridDisplay = G2G.GSGrid(G2frame.dataDisplay) |
|---|
| 3274 | gridDisplay.SetTable(UnitCellsTable, True) |
|---|
| 3275 | G2frame.dataFrame.CopyCell.Enable(True) |
|---|
| 3276 | gridDisplay.Bind(wg.EVT_GRID_CELL_LEFT_CLICK,RefreshUnitCellsGrid) |
|---|
| 3277 | gridDisplay.Bind(wg.EVT_GRID_LABEL_LEFT_DCLICK,OnSortCells) |
|---|
| 3278 | gridDisplay.SetMargins(0,0) |
|---|
| 3279 | gridDisplay.SetRowLabelSize(0) |
|---|
| 3280 | gridDisplay.AutoSizeColumns(False) |
|---|
| 3281 | for r in range(gridDisplay.GetNumberRows()): |
|---|
| 3282 | for c in range(gridDisplay.GetNumberCols()): |
|---|
| 3283 | if c == 2: |
|---|
| 3284 | gridDisplay.SetReadOnly(r,c,isReadOnly=False) |
|---|
| 3285 | else: |
|---|
| 3286 | gridDisplay.SetReadOnly(r,c,isReadOnly=True) |
|---|
| 3287 | mainSizer.Add(gridDisplay,0,WACV) |
|---|
| 3288 | mainSizer.Layout() |
|---|
| 3289 | G2frame.dataDisplay.SetSizer(mainSizer) |
|---|
| 3290 | G2frame.dataDisplay.SetAutoLayout(1) |
|---|
| 3291 | G2frame.dataDisplay.SetupScrolling() |
|---|
| 3292 | Size = mainSizer.Fit(G2frame.dataFrame) |
|---|
| 3293 | Size[0] += 25 |
|---|
| 3294 | G2frame.dataDisplay.SetSize(Size) |
|---|
| 3295 | G2frame.dataFrame.setSizePosLeft(Size) |
|---|
| 3296 | |
|---|
| 3297 | ################################################################################ |
|---|
| 3298 | ##### Reflection list |
|---|
| 3299 | ################################################################################ |
|---|
| 3300 | |
|---|
| 3301 | def UpdateReflectionGrid(G2frame,data,HKLF=False,Name=''): |
|---|
| 3302 | '''respond to selection of PWDR Reflections data tree item by displaying |
|---|
| 3303 | a table of reflections in the data window. |
|---|
| 3304 | ''' |
|---|
| 3305 | Controls = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.root, 'Controls')) |
|---|
| 3306 | dMin = 0.05 |
|---|
| 3307 | if 'UsrReject' in Controls: |
|---|
| 3308 | dMin = Controls['UsrReject'].get('MinD',0.05) |
|---|
| 3309 | def OnPlotHKL(event): |
|---|
| 3310 | '''Plots a layer of reflections |
|---|
| 3311 | ''' |
|---|
| 3312 | phaseName = G2frame.RefList |
|---|
| 3313 | if phaseName not in ['Unknown',]: |
|---|
| 3314 | pId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Phases') |
|---|
| 3315 | phaseId = G2gd.GetPatternTreeItemId(G2frame,pId,phaseName) |
|---|
| 3316 | General = G2frame.PatternTree.GetItemPyData(phaseId)['General'] |
|---|
| 3317 | Super = General.get('Super',0) |
|---|
| 3318 | SuperVec = General.get('SuperVec',[]) |
|---|
| 3319 | else: |
|---|
| 3320 | Super = 0 |
|---|
| 3321 | SuperVec = [] |
|---|
| 3322 | if 'list' in str(type(data)): #single crystal data is 2 dict in list |
|---|
| 3323 | refList = data[1]['RefList'] |
|---|
| 3324 | else: #powder data is a dict of dicts; each same structure as SC 2nd dict |
|---|
| 3325 | if 'RefList' in data[phaseName]: |
|---|
| 3326 | refList = np.array(data[phaseName]['RefList']) |
|---|
| 3327 | else: |
|---|
| 3328 | wx.MessageBox('No reflection list - do Refine first',caption='Reflection plotting') |
|---|
| 3329 | return |
|---|
| 3330 | FoMax = np.max(refList.T[8+Super]) |
|---|
| 3331 | Hmin = np.array([int(np.min(refList.T[0])),int(np.min(refList.T[1])),int(np.min(refList.T[2]))]) |
|---|
| 3332 | Hmax = np.array([int(np.max(refList.T[0])),int(np.max(refList.T[1])),int(np.max(refList.T[2]))]) |
|---|
| 3333 | controls = {'Type' : 'Fo','ifFc' : True,'HKLmax' : Hmax,'HKLmin' : Hmin, |
|---|
| 3334 | 'FoMax' : FoMax,'Zone' : '001','Layer' : 0,'Scale' : 1.0,'Super':Super,'SuperVec':SuperVec} |
|---|
| 3335 | G2plt.PlotSngl(G2frame,newPlot=True,Data=controls,hklRef=refList,Title=phaseName) |
|---|
| 3336 | |
|---|
| 3337 | def OnPlot3DHKL(event): |
|---|
| 3338 | '''Plots the reflections in 3D |
|---|
| 3339 | ''' |
|---|
| 3340 | phaseName = G2frame.RefList |
|---|
| 3341 | if phaseName not in ['Unknown',]: |
|---|
| 3342 | pId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Phases') |
|---|
| 3343 | phaseId = G2gd.GetPatternTreeItemId(G2frame,pId,phaseName) |
|---|
| 3344 | General = G2frame.PatternTree.GetItemPyData(phaseId)['General'] |
|---|
| 3345 | Super = General.get('Super',0) |
|---|
| 3346 | SuperVec = General.get('SuperVec',[]) |
|---|
| 3347 | else: |
|---|
| 3348 | Super = 0 |
|---|
| 3349 | SuperVec = [] |
|---|
| 3350 | if 'list' in str(type(data)): #single crystal data is 2 dict in list |
|---|
| 3351 | refList = data[1]['RefList'] |
|---|
| 3352 | else: #powder data is a dict of dicts; each same structure as SC 2nd dict |
|---|
| 3353 | if 'RefList' in data[phaseName]: |
|---|
| 3354 | refList = np.array(data[phaseName]['RefList']) |
|---|
| 3355 | else: |
|---|
| 3356 | wx.MessageBox('No reflection list - do Refine first',caption='Reflection plotting') |
|---|
| 3357 | return |
|---|
| 3358 | refList.T[3+Super] = np.where(refList.T[4+Super]<dMin,-refList.T[3+Super],refList.T[3+Super]) |
|---|
| 3359 | FoMax = np.max(refList.T[8+Super]) |
|---|
| 3360 | Hmin = np.array([int(np.min(refList.T[0])),int(np.min(refList.T[1])),int(np.min(refList.T[2]))]) |
|---|
| 3361 | Hmax = np.array([int(np.max(refList.T[0])),int(np.max(refList.T[1])),int(np.max(refList.T[2]))]) |
|---|
| 3362 | Vpoint = np.array([int(np.mean(refList.T[0])),int(np.mean(refList.T[1])),int(np.mean(refList.T[2]))]) |
|---|
| 3363 | controls = {'Type':'Fosq','Iscale':False,'HKLmax':Hmax,'HKLmin':Hmin,'Zone':False,'viewKey':'L', |
|---|
| 3364 | 'FoMax' : FoMax,'Scale' : 1.0,'Drawing':{'viewPoint':[Vpoint,[]],'default':Vpoint[:], |
|---|
| 3365 | 'backColor':[0,0,0],'depthFog':False,'Zclip':10.0,'cameraPos':10.,'Zstep':0.05,'viewUp':[0,1,0], |
|---|
| 3366 | 'Scale':1.0,'oldxy':[],'viewDir':[0,0,1]},'Super':Super,'SuperVec':SuperVec} |
|---|
| 3367 | G2plt.Plot3DSngl(G2frame,newPlot=True,Data=controls,hklRef=refList,Title=phaseName) |
|---|
| 3368 | |
|---|
| 3369 | def MakeReflectionTable(phaseName): |
|---|
| 3370 | '''Returns a wx.grid table (G2G.Table) containing a list of all reflections |
|---|
| 3371 | for a phase. |
|---|
| 3372 | ''' |
|---|
| 3373 | if phaseName not in ['Unknown',]: |
|---|
| 3374 | pId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Phases') |
|---|
| 3375 | phaseId = G2gd.GetPatternTreeItemId(G2frame,pId,phaseName) |
|---|
| 3376 | if not phaseId: #phase deleted |
|---|
| 3377 | return None |
|---|
| 3378 | General = G2frame.PatternTree.GetItemPyData(phaseId)['General'] |
|---|
| 3379 | Super = General.get('Super',0) |
|---|
| 3380 | else: |
|---|
| 3381 | Super = 0 |
|---|
| 3382 | rowLabels = [] |
|---|
| 3383 | if HKLF: |
|---|
| 3384 | refList = data[1]['RefList'] |
|---|
| 3385 | refs = refList |
|---|
| 3386 | else: |
|---|
| 3387 | if len(data) > 1: |
|---|
| 3388 | G2frame.dataFrame.SelectPhase.Enable(True) |
|---|
| 3389 | try: #patch for old reflection lists |
|---|
| 3390 | if not len(data[phaseName]): |
|---|
| 3391 | return None |
|---|
| 3392 | refList = np.array(data[phaseName]['RefList']) |
|---|
| 3393 | I100 = refList.T[8+Super]*refList.T[11+Super] |
|---|
| 3394 | except TypeError: |
|---|
| 3395 | refList = np.array([refl[:11+Super] for refl in data[phaseName]]) |
|---|
| 3396 | I100 = refList.T[8+Super]*np.array([refl[11+Super] for refl in data[phaseName]]) |
|---|
| 3397 | Imax = np.max(I100) |
|---|
| 3398 | if Imax: |
|---|
| 3399 | I100 *= 100.0/Imax |
|---|
| 3400 | if 'C' in Inst['Type'][0]: |
|---|
| 3401 | refs = np.vstack((refList.T[:15+Super],I100)).T |
|---|
| 3402 | elif 'T' in Inst['Type'][0]: |
|---|
| 3403 | refs = np.vstack((refList.T[:18+Super],I100)).T |
|---|
| 3404 | rowLabels = [str(i) for i in range(len(refs))] |
|---|
| 3405 | Types = (4+Super)*[wg.GRID_VALUE_LONG,]+4*[wg.GRID_VALUE_FLOAT+':10,4',]+ \ |
|---|
| 3406 | 2*[wg.GRID_VALUE_FLOAT+':10,2',]+[wg.GRID_VALUE_FLOAT+':10,3',]+ \ |
|---|
| 3407 | [wg.GRID_VALUE_FLOAT+':10,3',] |
|---|
| 3408 | if HKLF: |
|---|
| 3409 | colLabels = ['H','K','L','twin','d','Fosq','sig','Fcsq','FoTsq','FcTsq','phase','ExtC',] |
|---|
| 3410 | if 'T' in Inst['Type'][0]: |
|---|
| 3411 | colLabels = ['H','K','L','twin','d','Fosq','sig','Fcsq','FoTsq','FcTsq','phase','ExtC','wave','tbar'] |
|---|
| 3412 | Types += 2*[wg.GRID_VALUE_FLOAT+':10,3',] |
|---|
| 3413 | if Super: |
|---|
| 3414 | colLabels.insert(3,'M') |
|---|
| 3415 | else: |
|---|
| 3416 | if 'C' in Inst['Type'][0]: |
|---|
| 3417 | colLabels = ['H','K','L','mul','d','pos','sig','gam','Fosq','Fcsq','phase','Icorr','Prfo','Trans','ExtP','I100'] |
|---|
| 3418 | Types += 4*[wg.GRID_VALUE_FLOAT+':10,3',] |
|---|
| 3419 | elif 'T' in Inst['Type'][0]: |
|---|
| 3420 | colLabels = ['H','K','L','mul','d','pos','sig','gam','Fosq','Fcsq','phase','Icorr','alp','bet','wave','Prfo','Abs','Ext','I100'] |
|---|
| 3421 | Types += 7*[wg.GRID_VALUE_FLOAT+':10,3',] |
|---|
| 3422 | if Super: |
|---|
| 3423 | colLabels.insert(3,'M') |
|---|
| 3424 | refs.T[3+Super] = np.where(refs.T[4+Super]<dMin,-refs.T[3+Super],refs.T[3+Super]) |
|---|
| 3425 | return G2G.Table(refs,rowLabels=rowLabels,colLabels=colLabels,types=Types) |
|---|
| 3426 | |
|---|
| 3427 | def ShowReflTable(phaseName): |
|---|
| 3428 | '''Posts a table of reflections for a phase, creating the table |
|---|
| 3429 | if needed using MakeReflectionTable |
|---|
| 3430 | ''' |
|---|
| 3431 | def setBackgroundColors(im,it): |
|---|
| 3432 | for r in range(G2frame.refTable[phaseName].GetNumberRows()): |
|---|
| 3433 | if HKLF: |
|---|
| 3434 | if float(G2frame.refTable[phaseName].GetCellValue(r,3+im)) <= 0.: |
|---|
| 3435 | G2frame.refTable[phaseName].SetCellBackgroundColour(r,3+im,wx.RED) |
|---|
| 3436 | Fosq = float(G2frame.refTable[phaseName].GetCellValue(r,5+im)) |
|---|
| 3437 | Fcsq = float(G2frame.refTable[phaseName].GetCellValue(r,7+im)) |
|---|
| 3438 | sig = float(G2frame.refTable[phaseName].GetCellValue(r,6+im)) |
|---|
| 3439 | rat = 11. |
|---|
| 3440 | if sig: |
|---|
| 3441 | rat = abs(Fosq-Fcsq)/sig |
|---|
| 3442 | if rat > 10.: |
|---|
| 3443 | G2frame.refTable[phaseName].SetCellBackgroundColour(r,7+im,wx.RED) |
|---|
| 3444 | elif rat > 3.0: |
|---|
| 3445 | G2frame.refTable[phaseName].SetCellBackgroundColour(r,7+im,wx.Colour(255,255,0)) |
|---|
| 3446 | else: #PWDR |
|---|
| 3447 | if float(G2frame.refTable[phaseName].GetCellValue(r,12+im+itof)) < 0.: |
|---|
| 3448 | G2frame.refTable[phaseName].SetCellBackgroundColour(r,12+im+itof,wx.RED) |
|---|
| 3449 | if float(G2frame.refTable[phaseName].GetCellValue(r,3+im)) < 0: |
|---|
| 3450 | G2frame.refTable[phaseName].SetCellBackgroundColour(r,8+im,wx.RED) |
|---|
| 3451 | |
|---|
| 3452 | |
|---|
| 3453 | if not len(data[phaseName]): |
|---|
| 3454 | return #deleted phase? |
|---|
| 3455 | G2frame.RefList = phaseName |
|---|
| 3456 | G2frame.dataFrame.SetLabel('Reflection List for '+phaseName) |
|---|
| 3457 | if HKLF: |
|---|
| 3458 | Status.SetStatusText('abs(DF)/sig > 10 red; > 3 yellow; twin < 0 (user rejected) red; twin=0 (sp. gp. absent) red') |
|---|
| 3459 | else: |
|---|
| 3460 | Status.SetStatusText('Prfo < 0. in red; if excluded Fosq in red & mul < 0') |
|---|
| 3461 | itof = 0 |
|---|
| 3462 | if HKLF: |
|---|
| 3463 | im = data[1].get('Super',0) |
|---|
| 3464 | else: |
|---|
| 3465 | if 'T' in data[phaseName].get('Type',''): |
|---|
| 3466 | itof = 3 |
|---|
| 3467 | im = data[phaseName].get('Super',0) |
|---|
| 3468 | # has this table already been displayed? |
|---|
| 3469 | if G2frame.refTable[phaseName].GetTable() is None: |
|---|
| 3470 | PeakTable = MakeReflectionTable(phaseName) |
|---|
| 3471 | G2frame.refTable[phaseName].SetTable(PeakTable, True) |
|---|
| 3472 | G2frame.refTable[phaseName].EnableEditing(False) |
|---|
| 3473 | G2frame.refTable[phaseName].SetMargins(0,0) |
|---|
| 3474 | G2frame.refTable[phaseName].AutoSizeColumns(False) |
|---|
| 3475 | setBackgroundColors(im,itof) |
|---|
| 3476 | # GSASIIpath.IPyBreak() |
|---|
| 3477 | refList = np.array([refl[:6+im] for refl in data[phaseName]['RefList']]) |
|---|
| 3478 | G2frame.HKL = np.vstack((refList.T)).T #build for plots |
|---|
| 3479 | # raise the tab (needed for 1st use and from OnSelectPhase) |
|---|
| 3480 | for PageNum in range(G2frame.dataDisplay.GetPageCount()): |
|---|
| 3481 | if phaseName == G2frame.dataDisplay.GetPageText(PageNum): |
|---|
| 3482 | G2frame.dataDisplay.SetSelection(PageNum) |
|---|
| 3483 | break |
|---|
| 3484 | else: |
|---|
| 3485 | print phaseName |
|---|
| 3486 | print phases |
|---|
| 3487 | raise Exception("how did we not find a phase name?") |
|---|
| 3488 | |
|---|
| 3489 | def OnPageChanged(event): |
|---|
| 3490 | '''Respond to a press on a phase tab by displaying the reflections. This |
|---|
| 3491 | routine is needed because the reflection table may not have been created yet. |
|---|
| 3492 | ''' |
|---|
| 3493 | page = event.GetSelection() |
|---|
| 3494 | phaseName = G2frame.dataDisplay.GetPageText(page) |
|---|
| 3495 | ShowReflTable(phaseName) |
|---|
| 3496 | |
|---|
| 3497 | def OnSelectPhase(event): |
|---|
| 3498 | '''For PWDR, selects a phase with a selection box. Called from menu. |
|---|
| 3499 | ''' |
|---|
| 3500 | if len(phases) < 2: return |
|---|
| 3501 | dlg = wx.SingleChoiceDialog(G2frame,'Select','Phase',phases) |
|---|
| 3502 | try: |
|---|
| 3503 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 3504 | sel = dlg.GetSelection() |
|---|
| 3505 | ShowReflTable(phases[sel]) |
|---|
| 3506 | finally: |
|---|
| 3507 | dlg.Destroy() |
|---|
| 3508 | |
|---|
| 3509 | if not data: |
|---|
| 3510 | print 'No phases, no reflections' |
|---|
| 3511 | return |
|---|
| 3512 | if HKLF: |
|---|
| 3513 | G2frame.RefList = 1 |
|---|
| 3514 | phaseName = IsHistogramInAnyPhase(G2frame,Name) |
|---|
| 3515 | if not phaseName: |
|---|
| 3516 | phaseName = 'Unknown' |
|---|
| 3517 | phases = [phaseName] |
|---|
| 3518 | else: |
|---|
| 3519 | phaseName = G2frame.RefList |
|---|
| 3520 | phases = data.keys() |
|---|
| 3521 | if G2frame.dataDisplay: |
|---|
| 3522 | G2frame.dataFrame.Clear() |
|---|
| 3523 | Inst = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))[0] |
|---|
| 3524 | if not G2frame.dataFrame.GetStatusBar(): |
|---|
| 3525 | Status = G2frame.dataFrame.CreateStatusBar() |
|---|
| 3526 | if HKLF: |
|---|
| 3527 | G2gd.SetDataMenuBar(G2frame) |
|---|
| 3528 | G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.ReflMenu) |
|---|
| 3529 | G2frame.Bind(wx.EVT_MENU, OnPlotHKL, id=G2gd.wxID_PWDHKLPLOT) |
|---|
| 3530 | G2frame.Bind(wx.EVT_MENU, OnPlot3DHKL, id=G2gd.wxID_PWD3DHKLPLOT) |
|---|
| 3531 | G2frame.dataFrame.SelectPhase.Enable(False) |
|---|
| 3532 | else: |
|---|
| 3533 | G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.ReflMenu) |
|---|
| 3534 | G2frame.Bind(wx.EVT_MENU, OnSelectPhase, id=G2gd.wxID_SELECTPHASE) |
|---|
| 3535 | G2frame.Bind(wx.EVT_MENU, OnPlotHKL, id=G2gd.wxID_PWDHKLPLOT) |
|---|
| 3536 | G2frame.Bind(wx.EVT_MENU, OnPlot3DHKL, id=G2gd.wxID_PWD3DHKLPLOT) |
|---|
| 3537 | G2frame.dataFrame.SelectPhase.Enable(False) |
|---|
| 3538 | |
|---|
| 3539 | G2frame.dataDisplay = G2G.GSNoteBook(parent=G2frame.dataFrame,size=G2frame.dataFrame.GetClientSize()) |
|---|
| 3540 | G2frame.refTable = {} |
|---|
| 3541 | for tabnum,phase in enumerate(phases): |
|---|
| 3542 | if len(data[phase]): |
|---|
| 3543 | G2frame.refTable[phase] = G2G.GSGrid(parent=G2frame.dataDisplay) |
|---|
| 3544 | G2frame.dataDisplay.AddPage(G2frame.refTable[phase],phase) |
|---|
| 3545 | else: #cleanup deleted phase reflection lists |
|---|
| 3546 | del data[phase] |
|---|
| 3547 | if len(data): |
|---|
| 3548 | G2frame.RefList = data.keys()[0] |
|---|
| 3549 | phaseName = G2frame.RefList |
|---|
| 3550 | else: |
|---|
| 3551 | G2frame.RefList = '' |
|---|
| 3552 | phaseName = '' |
|---|
| 3553 | # if phaseName not in G2frame.refTable: |
|---|
| 3554 | # print phaseName |
|---|
| 3555 | # print phases |
|---|
| 3556 | # raise Exception("how did we get a invalid phase name?") |
|---|
| 3557 | if phaseName: |
|---|
| 3558 | ShowReflTable(phaseName) |
|---|
| 3559 | # G2frame.refTable[phaseName].Fit() #slow!! |
|---|
| 3560 | # size = G2frame.refTable[phaseName].GetSize() |
|---|
| 3561 | # G2frame.dataFrame.setSizePosLeft([size[0]+32,350]) |
|---|
| 3562 | G2frame.dataFrame.setSizePosLeft([550,350]) |
|---|
| 3563 | G2frame.dataDisplay.Bind(wx.aui.EVT_AUINOTEBOOK_PAGE_CHANGED, OnPageChanged) |
|---|
| 3564 | |
|---|
| 3565 | ################################################################################ |
|---|
| 3566 | ##### SASD Substances |
|---|
| 3567 | ################################################################################ |
|---|
| 3568 | |
|---|
| 3569 | def UpdateSubstanceGrid(G2frame,data): |
|---|
| 3570 | '''respond to selection of SASD Substance data tree item. |
|---|
| 3571 | ''' |
|---|
| 3572 | import Substances as substFile |
|---|
| 3573 | |
|---|
| 3574 | def OnLoadSubstance(event): |
|---|
| 3575 | names = substFile.Substances.keys() |
|---|
| 3576 | names.sort() |
|---|
| 3577 | dlg = wx.SingleChoiceDialog(G2frame, 'Which substance?', 'Select substance', names, wx.CHOICEDLG_STYLE) |
|---|
| 3578 | try: |
|---|
| 3579 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 3580 | name = names[dlg.GetSelection()] |
|---|
| 3581 | else: |
|---|
| 3582 | return |
|---|
| 3583 | finally: |
|---|
| 3584 | dlg.Destroy() |
|---|
| 3585 | data['Substances'][name] = {'Elements':{},'Volume':1.0,'Density':1.0, |
|---|
| 3586 | 'Scatt density':0.0,'XAnom density':0.0,'XAbsorption':0.0} |
|---|
| 3587 | subst = substFile.Substances[name] |
|---|
| 3588 | ElList = subst['Elements'].keys() |
|---|
| 3589 | for El in ElList: |
|---|
| 3590 | Info = G2elem.GetAtomInfo(El.strip().capitalize()) |
|---|
| 3591 | Info.update(subst['Elements'][El]) |
|---|
| 3592 | data['Substances'][name]['Elements'][El] = Info |
|---|
| 3593 | if 'Volume' in subst: |
|---|
| 3594 | data['Substances'][name]['Volume'] = subst['Volume'] |
|---|
| 3595 | data['Substances'][name]['Density'] = \ |
|---|
| 3596 | G2mth.Vol2Den(data['Substances'][name]['Elements'],data['Substances'][name]['Volume']) |
|---|
| 3597 | elif 'Density' in subst: |
|---|
| 3598 | data['Substances'][name]['Density'] = subst['Density'] |
|---|
| 3599 | data['Substances'][name]['Volume'] = \ |
|---|
| 3600 | G2mth.Den2Vol(data['Substances'][name]['Elements'],data['Substances'][name]['Density']) |
|---|
| 3601 | else: |
|---|
| 3602 | data['Substances'][name]['Volume'] = G2mth.El2EstVol(data['Substances'][name]['Elements']) |
|---|
| 3603 | data['Substances'][name]['Density'] = \ |
|---|
| 3604 | G2mth.Vol2Den(data['Substances'][name]['Elements'],data['Substances'][name]['Volume']) |
|---|
| 3605 | data['Substances'][name]['Scatt density'] = \ |
|---|
| 3606 | G2mth.XScattDen(data['Substances'][name]['Elements'],data['Substances'][name]['Volume'])[0] |
|---|
| 3607 | contrst,absorb = G2mth.XScattDen(data['Substances'][name]['Elements'],data['Substances'][name]['Volume'],wave) |
|---|
| 3608 | data['Substances'][name]['XAnom density'] = contrst |
|---|
| 3609 | data['Substances'][name]['XAbsorption'] = absorb |
|---|
| 3610 | |
|---|
| 3611 | UpdateSubstanceGrid(G2frame,data) |
|---|
| 3612 | |
|---|
| 3613 | def OnCopySubstance(event): |
|---|
| 3614 | hst = G2frame.PatternTree.GetItemText(G2frame.PatternId) |
|---|
| 3615 | histList = GetHistsLikeSelected(G2frame) |
|---|
| 3616 | if not histList: |
|---|
| 3617 | G2frame.ErrorDialog('No match','No histograms match '+hst,G2frame.dataFrame) |
|---|
| 3618 | return |
|---|
| 3619 | copyList = [] |
|---|
| 3620 | dlg = G2G.G2MultiChoiceDialog( |
|---|
| 3621 | G2frame.dataFrame, |
|---|
| 3622 | 'Copy substances from\n'+hst[5:]+' to...', |
|---|
| 3623 | 'Copy substances', histList) |
|---|
| 3624 | try: |
|---|
| 3625 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 3626 | for i in dlg.GetSelections(): |
|---|
| 3627 | copyList.append(histList[i]) |
|---|
| 3628 | finally: |
|---|
| 3629 | dlg.Destroy() |
|---|
| 3630 | for item in copyList: |
|---|
| 3631 | Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,item) |
|---|
| 3632 | Inst = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,Id, 'Instrument Parameters'))[0] |
|---|
| 3633 | wave = G2mth.getWave(Inst) |
|---|
| 3634 | ndata = copy.deepcopy(data) |
|---|
| 3635 | for name in ndata['Substances'].keys(): |
|---|
| 3636 | contrst,absorb = G2mth.XScattDen(ndata['Substances'][name]['Elements'],ndata['Substances'][name]['Volume'],wave) |
|---|
| 3637 | ndata['Substances'][name]['XAnom density'] = contrst |
|---|
| 3638 | ndata['Substances'][name]['XAbsorption'] = absorb |
|---|
| 3639 | G2frame.PatternTree.SetItemPyData(G2gd.GetPatternTreeItemId(G2frame,Id,'Substances'),ndata) |
|---|
| 3640 | |
|---|
| 3641 | def OnAddSubstance(event): |
|---|
| 3642 | dlg = wx.TextEntryDialog(None,'Enter a name for this substance','Substance Name Entry','New substance', |
|---|
| 3643 | style=wx.OK) |
|---|
| 3644 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 3645 | Name = dlg.GetValue() |
|---|
| 3646 | data['Substances'][Name] = {'Elements':{},'Volume':1.0,'Density':1.0, |
|---|
| 3647 | 'Scatt density':0.0,'XAnom density':0.,'XAbsorption':0.} |
|---|
| 3648 | dlg.Destroy() |
|---|
| 3649 | AddElement(Name) |
|---|
| 3650 | UpdateSubstanceGrid(G2frame,data) |
|---|
| 3651 | |
|---|
| 3652 | def OnDeleteSubstance(event): |
|---|
| 3653 | TextList = [] |
|---|
| 3654 | for name in data['Substances']: |
|---|
| 3655 | if name != 'vacuum': |
|---|
| 3656 | TextList += [name,] |
|---|
| 3657 | if not TextList: |
|---|
| 3658 | return |
|---|
| 3659 | dlg = wx.SingleChoiceDialog(G2frame, 'Which substance?', 'Select substance to delete', TextList, wx.CHOICEDLG_STYLE) |
|---|
| 3660 | try: |
|---|
| 3661 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 3662 | name = TextList[dlg.GetSelection()] |
|---|
| 3663 | else: |
|---|
| 3664 | return |
|---|
| 3665 | finally: |
|---|
| 3666 | dlg.Destroy() |
|---|
| 3667 | del(data['Substances'][name]) |
|---|
| 3668 | UpdateSubstanceGrid(G2frame,data) |
|---|
| 3669 | |
|---|
| 3670 | def OnAddElement(event): |
|---|
| 3671 | TextList = [] |
|---|
| 3672 | for name in data['Substances']: |
|---|
| 3673 | if name != 'vacuum': |
|---|
| 3674 | TextList += [name,] |
|---|
| 3675 | if not TextList: |
|---|
| 3676 | return |
|---|
| 3677 | dlg = wx.SingleChoiceDialog(G2frame, 'Which substance?', 'Select substance', TextList, wx.CHOICEDLG_STYLE) |
|---|
| 3678 | try: |
|---|
| 3679 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 3680 | name = TextList[dlg.GetSelection()] |
|---|
| 3681 | else: |
|---|
| 3682 | return |
|---|
| 3683 | finally: |
|---|
| 3684 | dlg.Destroy() |
|---|
| 3685 | AddElement(name) |
|---|
| 3686 | UpdateSubstanceGrid(G2frame,data) |
|---|
| 3687 | |
|---|
| 3688 | def AddElement(name): |
|---|
| 3689 | ElList = data['Substances'][name]['Elements'].keys() |
|---|
| 3690 | dlg = G2elemGUI.PickElements(G2frame,ElList) |
|---|
| 3691 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 3692 | for El in dlg.Elem: |
|---|
| 3693 | El = El.strip().capitalize() |
|---|
| 3694 | Info = G2elem.GetAtomInfo(El) |
|---|
| 3695 | Info.update({'Num':1}) |
|---|
| 3696 | data['Substances'][name]['Elements'][El] = Info |
|---|
| 3697 | data['Substances'][name]['Volume'] = G2mth.El2EstVol(data['Substances'][name]['Elements']) |
|---|
| 3698 | data['Substances'][name]['Density'] = \ |
|---|
| 3699 | G2mth.Vol2Den(data['Substances'][name]['Elements'],data['Substances'][name]['Volume']) |
|---|
| 3700 | data['Substances'][name]['Scatt density'] = \ |
|---|
| 3701 | G2mth.XScattDen(data['Substances'][name]['Elements'],data['Substances'][name]['Volume'])[0] |
|---|
| 3702 | contrst,absorb = G2mth.XScattDen(data['Substances'][name]['Elements'],data['Substances'][name]['Volume'],wave) |
|---|
| 3703 | data['Substances'][name]['XAnom density'] = contrst |
|---|
| 3704 | data['Substances'][name]['XAbsorption'] = absorb |
|---|
| 3705 | dlg.Destroy() |
|---|
| 3706 | |
|---|
| 3707 | def OnDeleteElement(event): |
|---|
| 3708 | TextList = [] |
|---|
| 3709 | for name in data['Substances']: |
|---|
| 3710 | if name != 'vacuum': |
|---|
| 3711 | TextList += [name,] |
|---|
| 3712 | if not TextList: |
|---|
| 3713 | return |
|---|
| 3714 | dlg = wx.SingleChoiceDialog(G2frame, 'Which substance?', 'Select substance', TextList, wx.CHOICEDLG_STYLE) |
|---|
| 3715 | try: |
|---|
| 3716 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 3717 | name = TextList[dlg.GetSelection()] |
|---|
| 3718 | else: |
|---|
| 3719 | return |
|---|
| 3720 | finally: |
|---|
| 3721 | dlg.Destroy() |
|---|
| 3722 | ElList = data['Substances'][name]['Elements'].keys() |
|---|
| 3723 | if len(ElList): |
|---|
| 3724 | DE = G2elemGUI.DeleteElement(G2frame,ElList) |
|---|
| 3725 | if DE.ShowModal() == wx.ID_OK: |
|---|
| 3726 | El = DE.GetDeleteElement().strip().upper() |
|---|
| 3727 | del(data['Substances'][name]['Elements'][El]) |
|---|
| 3728 | data['Substances'][name]['Volume'] = G2mth.El2EstVol(data['Substances'][name]['Elements']) |
|---|
| 3729 | data['Substances'][name]['Density'] = \ |
|---|
| 3730 | G2mth.Vol2Den(data['Substances'][name]['Elements'],data['Substances'][name]['Volume']) |
|---|
| 3731 | data['Substances'][name]['Scatt density'] = \ |
|---|
| 3732 | G2mth.XScattDen(data['Substances'][name]['Elements'],data['Substances'][name]['Volume'])[0] |
|---|
| 3733 | contrst,absorb = G2mth.XScattDen(data['Substances'][name]['Elements'],data['Substances'][name]['Volume'],wave) |
|---|
| 3734 | data['Substances'][name]['XAnom density'] = contrst |
|---|
| 3735 | data['Substances'][name]['XAbsorption'] = absorb |
|---|
| 3736 | UpdateSubstanceGrid(G2frame,data) |
|---|
| 3737 | |
|---|
| 3738 | def SubstSizer(): |
|---|
| 3739 | |
|---|
| 3740 | def OnValueChange(event): |
|---|
| 3741 | event.Skip() |
|---|
| 3742 | Obj = event.GetEventObject() |
|---|
| 3743 | if len(Indx[Obj.GetId()]) == 3: |
|---|
| 3744 | name,El,keyId = Indx[Obj.GetId()] |
|---|
| 3745 | try: |
|---|
| 3746 | value = max(0,float(Obj.GetValue())) |
|---|
| 3747 | except ValueError: |
|---|
| 3748 | value = 0 |
|---|
| 3749 | Obj.SetValue('%.2f'%(value)) |
|---|
| 3750 | data['Substances'][name]['Elements'][El][keyId] = value |
|---|
| 3751 | data['Substances'][name]['Volume'] = G2mth.El2EstVol(data['Substances'][name]['Elements']) |
|---|
| 3752 | data['Substances'][name]['Density'] = \ |
|---|
| 3753 | G2mth.Vol2Den(data['Substances'][name]['Elements'],data['Substances'][name]['Volume']) |
|---|
| 3754 | else: |
|---|
| 3755 | name,keyId = Indx[Obj.GetId()] |
|---|
| 3756 | try: |
|---|
| 3757 | value = max(0,float(Obj.GetValue())) |
|---|
| 3758 | except ValueError: |
|---|
| 3759 | value = 1.0 |
|---|
| 3760 | data['Substances'][name][keyId] = value |
|---|
| 3761 | if keyId in 'Volume': |
|---|
| 3762 | data['Substances'][name]['Density'] = \ |
|---|
| 3763 | G2mth.Vol2Den(data['Substances'][name]['Elements'],value) |
|---|
| 3764 | elif keyId in 'Density': |
|---|
| 3765 | data['Substances'][name]['Volume'] = \ |
|---|
| 3766 | G2mth.Den2Vol(data['Substances'][name]['Elements'],value) |
|---|
| 3767 | data['Substances'][name]['Scatt density'] = \ |
|---|
| 3768 | G2mth.XScattDen(data['Substances'][name]['Elements'],data['Substances'][name]['Volume'])[0] |
|---|
| 3769 | contrst,absorb = G2mth.XScattDen(data['Substances'][name]['Elements'],data['Substances'][name]['Volume'],wave) |
|---|
| 3770 | data['Substances'][name]['XAnom density'] = contrst |
|---|
| 3771 | data['Substances'][name]['XAbsorption'] = absorb |
|---|
| 3772 | wx.CallAfter(UpdateSubstanceGrid,G2frame,data) |
|---|
| 3773 | |
|---|
| 3774 | Indx = {} |
|---|
| 3775 | substSizer = wx.BoxSizer(wx.VERTICAL) |
|---|
| 3776 | substSizer.Add(wx.StaticText(parent=G2frame.dataDisplay,label=' Substance list: wavelength: %.5fA'%(wave)), |
|---|
| 3777 | 0,WACV) |
|---|
| 3778 | for name in data['Substances']: |
|---|
| 3779 | G2G.HorizontalLine(substSizer,G2frame.dataDisplay) |
|---|
| 3780 | substSizer.Add(wx.StaticText(parent=G2frame.dataDisplay,label=' Data for '+name+':'), |
|---|
| 3781 | 0,WACV) |
|---|
| 3782 | if name == 'vacuum': |
|---|
| 3783 | substSizer.Add(wx.StaticText(parent=G2frame.dataDisplay,label=' Not applicable'), |
|---|
| 3784 | 0,WACV) |
|---|
| 3785 | else: |
|---|
| 3786 | elSizer = wx.FlexGridSizer(0,6,5,5) |
|---|
| 3787 | Substance = data['Substances'][name] |
|---|
| 3788 | Elems = Substance['Elements'] |
|---|
| 3789 | for El in Elems: #do elements as pull downs for isotopes for neutrons |
|---|
| 3790 | elSizer.Add(wx.StaticText(parent=G2frame.dataDisplay,label=' '+El+': '), |
|---|
| 3791 | 0,WACV) |
|---|
| 3792 | # azmthOff = G2G.ValidatedTxtCtrl(G2frame.dataDisplay,data,'azmthOff',nDig=(10,2),typeHint=float,OnLeave=OnAzmthOff) |
|---|
| 3793 | num = wx.TextCtrl(G2frame.dataDisplay,value='%.2f'%(Elems[El]['Num']),style=wx.TE_PROCESS_ENTER) |
|---|
| 3794 | Indx[num.GetId()] = [name,El,'Num'] |
|---|
| 3795 | num.Bind(wx.EVT_TEXT_ENTER,OnValueChange) |
|---|
| 3796 | num.Bind(wx.EVT_KILL_FOCUS,OnValueChange) |
|---|
| 3797 | elSizer.Add(num,0,WACV) |
|---|
| 3798 | substSizer.Add(elSizer,0) |
|---|
| 3799 | vdsSizer = wx.FlexGridSizer(0,4,5,5) |
|---|
| 3800 | vdsSizer.Add(wx.StaticText(parent=G2frame.dataDisplay,label=' Volume: '), |
|---|
| 3801 | 0,WACV) |
|---|
| 3802 | # azmthOff = G2G.ValidatedTxtCtrl(G2frame.dataDisplay,data,'azmthOff',nDig=(10,2),typeHint=float,OnLeave=OnAzmthOff) |
|---|
| 3803 | vol = wx.TextCtrl(G2frame.dataDisplay,value='%.3f'%(Substance['Volume']),style=wx.TE_PROCESS_ENTER) |
|---|
| 3804 | Indx[vol.GetId()] = [name,'Volume'] |
|---|
| 3805 | vol.Bind(wx.EVT_TEXT_ENTER,OnValueChange) |
|---|
| 3806 | vol.Bind(wx.EVT_KILL_FOCUS,OnValueChange) |
|---|
| 3807 | vdsSizer.Add(vol,0,WACV) |
|---|
| 3808 | vdsSizer.Add(wx.StaticText(parent=G2frame.dataDisplay,label=' Density: '), |
|---|
| 3809 | 0,WACV) |
|---|
| 3810 | # azmthOff = G2G.ValidatedTxtCtrl(G2frame.dataDisplay,data,'azmthOff',nDig=(10,2),typeHint=float,OnLeave=OnAzmthOff) |
|---|
| 3811 | den = wx.TextCtrl(G2frame.dataDisplay,value='%.3f'%(Substance['Density']),style=wx.TE_PROCESS_ENTER) |
|---|
| 3812 | Indx[den.GetId()] = [name,'Density'] |
|---|
| 3813 | den.Bind(wx.EVT_TEXT_ENTER,OnValueChange) |
|---|
| 3814 | den.Bind(wx.EVT_KILL_FOCUS,OnValueChange) |
|---|
| 3815 | vdsSizer.Add(den,0,WACV) |
|---|
| 3816 | substSizer.Add(vdsSizer,0) |
|---|
| 3817 | substSizer.Add(wx.StaticText(G2frame.dataDisplay, |
|---|
| 3818 | label=' Scattering density : %.2f *10%scm%s'%(Substance['Scatt density'],Pwr10,Pwrm2)), |
|---|
| 3819 | 0,WACV) |
|---|
| 3820 | substSizer.Add(wx.StaticText(G2frame.dataDisplay, #allow neutrons here into NAnom density & NAbsorption |
|---|
| 3821 | label=' Anomalous density : %.2f *10%scm%s'%(Substance['XAnom density'],Pwr10,Pwrm2)), |
|---|
| 3822 | 0,WACV) |
|---|
| 3823 | substSizer.Add(wx.StaticText(G2frame.dataDisplay, |
|---|
| 3824 | label=' X-ray absorption : %.2f cm%s'%(Substance['XAbsorption'],Pwrm1)), |
|---|
| 3825 | 0,WACV) |
|---|
| 3826 | return substSizer |
|---|
| 3827 | |
|---|
| 3828 | Inst = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))[0] |
|---|
| 3829 | wave = G2mth.getWave(Inst) |
|---|
| 3830 | if G2frame.dataDisplay: |
|---|
| 3831 | G2frame.dataFrame.DestroyChildren() # is this a ScrolledWindow? If so, bad! |
|---|
| 3832 | G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.SubstanceMenu) |
|---|
| 3833 | if not G2frame.dataFrame.GetStatusBar(): |
|---|
| 3834 | G2frame.dataFrame.CreateStatusBar() |
|---|
| 3835 | G2frame.dataDisplay = wxscroll.ScrolledPanel(G2frame.dataFrame) |
|---|
| 3836 | G2frame.dataFrame.SetLabel('Substances') |
|---|
| 3837 | G2frame.dataFrame.Bind(wx.EVT_MENU, OnLoadSubstance, id=G2gd.wxID_LOADSUBSTANCE) |
|---|
| 3838 | G2frame.dataFrame.Bind(wx.EVT_MENU, OnAddSubstance, id=G2gd.wxID_ADDSUBSTANCE) |
|---|
| 3839 | G2frame.dataFrame.Bind(wx.EVT_MENU, OnCopySubstance, id=G2gd.wxID_COPYSUBSTANCE) |
|---|
| 3840 | G2frame.dataFrame.Bind(wx.EVT_MENU, OnDeleteSubstance, id=G2gd.wxID_DELETESUBSTANCE) |
|---|
| 3841 | G2frame.dataFrame.Bind(wx.EVT_MENU, OnAddElement, id=G2gd.wxID_ELEMENTADD) |
|---|
| 3842 | G2frame.dataFrame.Bind(wx.EVT_MENU, OnDeleteElement, id=G2gd.wxID_ELEMENTDELETE) |
|---|
| 3843 | mainSizer = wx.BoxSizer(wx.VERTICAL) |
|---|
| 3844 | mainSizer.Add(SubstSizer(),0) |
|---|
| 3845 | |
|---|
| 3846 | mainSizer.Layout() |
|---|
| 3847 | G2frame.dataDisplay.SetSizer(mainSizer) |
|---|
| 3848 | G2frame.dataDisplay.SetAutoLayout(1) |
|---|
| 3849 | G2frame.dataDisplay.SetupScrolling() |
|---|
| 3850 | Size = mainSizer.Fit(G2frame.dataFrame) |
|---|
| 3851 | Size[0] += 25 |
|---|
| 3852 | G2frame.dataDisplay.SetSize(Size) |
|---|
| 3853 | G2frame.dataFrame.setSizePosLeft(Size) |
|---|
| 3854 | |
|---|
| 3855 | ################################################################################ |
|---|
| 3856 | ##### SASD Models |
|---|
| 3857 | ################################################################################ |
|---|
| 3858 | |
|---|
| 3859 | def UpdateModelsGrid(G2frame,data): |
|---|
| 3860 | '''respond to selection of SASD Models data tree item. |
|---|
| 3861 | ''' |
|---|
| 3862 | #patches |
|---|
| 3863 | if 'Current' not in data: |
|---|
| 3864 | data['Current'] = 'Size dist.' |
|---|
| 3865 | if 'logBins' not in data['Size']: |
|---|
| 3866 | data['Size']['logBins'] = True |
|---|
| 3867 | if 'MinMaxDiam' in data['Size']: |
|---|
| 3868 | data['Size']['MinDiam'] = 50. |
|---|
| 3869 | data['Size']['MaxDiam'] = 10000. |
|---|
| 3870 | del data['Size']['MinMaxDiam'] |
|---|
| 3871 | if isinstance(data['Size']['MaxEnt']['Sky'],float): |
|---|
| 3872 | data['Size']['MaxEnt']['Sky'] = -3 |
|---|
| 3873 | if 'Power' not in data['Size']['IPG']: |
|---|
| 3874 | data['Size']['IPG']['Power'] = -1 |
|---|
| 3875 | if 'Matrix' not in data['Particle']: |
|---|
| 3876 | data['Particle']['Matrix'] = {'Name':'vacuum','VolFrac':[0.0,False]} |
|---|
| 3877 | if 'BackFile' not in data: |
|---|
| 3878 | data['BackFile'] = '' |
|---|
| 3879 | #end patches |
|---|
| 3880 | |
|---|
| 3881 | def RefreshPlots(newPlot=False): |
|---|
| 3882 | PlotText = G2frame.G2plotNB.nb.GetPageText(G2frame.G2plotNB.nb.GetSelection()) |
|---|
| 3883 | if 'Powder' in PlotText: |
|---|
| 3884 | G2plt.PlotPatterns(G2frame,plotType='SASD',newPlot=newPlot) |
|---|
| 3885 | elif 'Size' in PlotText: |
|---|
| 3886 | G2plt.PlotSASDSizeDist(G2frame) |
|---|
| 3887 | |
|---|
| 3888 | def OnAddModel(event): |
|---|
| 3889 | if data['Current'] == 'Particle fit': |
|---|
| 3890 | material = 'vacuum' |
|---|
| 3891 | if len(data['Particle']['Levels']): |
|---|
| 3892 | material = data['Particle']['Levels'][-1]['Controls']['Material'] |
|---|
| 3893 | data['Particle']['Levels'].append({ |
|---|
| 3894 | 'Controls':{'FormFact':'Sphere','DistType':'LogNormal','Material':material, |
|---|
| 3895 | 'FFargs':{},'SFargs':{},'NumPoints':50,'Cutoff':0.01,'Contrast':0.0, |
|---|
| 3896 | 'SlitSmear':[0.0,False],'StrFact':'Dilute'}, #last 2 not used - future? |
|---|
| 3897 | 'LogNormal':{'Volume':[0.05,False],'Mean':[1000.,False],'StdDev':[0.5,False],'MinSize':[10.,False],}, |
|---|
| 3898 | 'Gaussian':{'Volume':[0.05,False],'Mean':[1000.,False],'StdDev':[300.,False],}, |
|---|
| 3899 | 'LSW':{'Volume':[0.05,False],'Mean':[1000.0,False],}, |
|---|
| 3900 | 'Schulz-Zimm':{'Volume':[0.05,False],'Mean':[1000.,False],'StdDev':[300.,False],}, |
|---|
| 3901 | 'Unified':{'G':[1.e3,False],'Rg':[100,False],'B':[1.e-5,False],'P':[4,False],'Cutoff':[1e-5,False],}, |
|---|
| 3902 | 'Porod':{'B':[1.e-4,False],'P':[4,False],'Cutoff':[1e-5,False],}, |
|---|
| 3903 | 'Monodisperse':{'Volume':[0.05,False],'Radius':[100,False],}, #OK for spheres |
|---|
| 3904 | 'Bragg':{'PkInt':[100,False],'PkPos':[0.2,False], |
|---|
| 3905 | 'PkSig':[10,False],'PkGam':[10,False],}, #reasonable 31A peak |
|---|
| 3906 | }) |
|---|
| 3907 | G2sasd.ModelFxn(Profile,ProfDict,Limits,Sample,data) |
|---|
| 3908 | RefreshPlots(True) |
|---|
| 3909 | |
|---|
| 3910 | wx.CallAfter(UpdateModelsGrid,G2frame,data) |
|---|
| 3911 | |
|---|
| 3912 | def OnCopyModel(event): |
|---|
| 3913 | hst = G2frame.PatternTree.GetItemText(G2frame.PatternId) |
|---|
| 3914 | histList = GetHistsLikeSelected(G2frame) |
|---|
| 3915 | if not histList: |
|---|
| 3916 | G2frame.ErrorDialog('No match','No histograms match '+hst,G2frame.dataFrame) |
|---|
| 3917 | return |
|---|
| 3918 | copyList = [] |
|---|
| 3919 | dlg = G2G.G2MultiChoiceDialog( |
|---|
| 3920 | G2frame.dataFrame, |
|---|
| 3921 | 'Copy models from\n'+hst[5:]+' to...', |
|---|
| 3922 | 'Copy models', histList) |
|---|
| 3923 | try: |
|---|
| 3924 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 3925 | for i in dlg.GetSelections(): |
|---|
| 3926 | copyList.append(histList[i]) |
|---|
| 3927 | finally: |
|---|
| 3928 | dlg.Destroy() |
|---|
| 3929 | for item in copyList: |
|---|
| 3930 | Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,item) |
|---|
| 3931 | newdata = copy.deepcopy(data) |
|---|
| 3932 | G2frame.PatternTree.SetItemPyData(G2gd.GetPatternTreeItemId(G2frame,Id,'Models'),newdata) |
|---|
| 3933 | if newdata['BackFile']: |
|---|
| 3934 | Profile = G2frame.PatternTree.GetItemPyData(Id)[1] |
|---|
| 3935 | BackId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,newdata['BackFile']) |
|---|
| 3936 | BackSample = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,BackId, 'Sample Parameters')) |
|---|
| 3937 | Profile[5] = BackSample['Scale'][0]*G2frame.PatternTree.GetItemPyData(BackId)[1][1] |
|---|
| 3938 | UpdateModelsGrid(G2frame,newdata) |
|---|
| 3939 | wx.CallAfter(UpdateModelsGrid,G2frame,data) |
|---|
| 3940 | RefreshPlots(True) |
|---|
| 3941 | |
|---|
| 3942 | def OnCopyFlags(event): |
|---|
| 3943 | thisModel = copy.deepcopy(data) |
|---|
| 3944 | hst = G2frame.PatternTree.GetItemText(G2frame.PatternId) |
|---|
| 3945 | histList = GetHistsLikeSelected(G2frame) |
|---|
| 3946 | if not histList: |
|---|
| 3947 | G2frame.ErrorDialog('No match','No histograms match '+hst,G2frame.dataFrame) |
|---|
| 3948 | return |
|---|
| 3949 | dlg = G2G.G2MultiChoiceDialog( |
|---|
| 3950 | G2frame.dataFrame, |
|---|
| 3951 | 'Copy sample ref. flags from\n'+str(hst[5:])+' to...', |
|---|
| 3952 | 'Copy sample flags', histList) |
|---|
| 3953 | distChoice = ['LogNormal','Gaussian','LSW','Schulz-Zimm','Bragg','Unified', |
|---|
| 3954 | 'Porod','Monodisperse',] |
|---|
| 3955 | parmOrder = ['Volume','Radius','Mean','StdDev','G','Rg','B','P', |
|---|
| 3956 | 'Cutoff','PkInt','PkPos','PkSig','PkGam','VolFr','Dist',] |
|---|
| 3957 | try: |
|---|
| 3958 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 3959 | result = dlg.GetSelections() |
|---|
| 3960 | for i in result: |
|---|
| 3961 | item = histList[i] |
|---|
| 3962 | Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,item) |
|---|
| 3963 | newModel = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,Id,'Models')) |
|---|
| 3964 | newModel['Back'][1] = copy.copy(thisModel['Back'][1]) |
|---|
| 3965 | for ilev,level in enumerate(newModel['Particle']['Levels']): |
|---|
| 3966 | for form in level: |
|---|
| 3967 | if form in distChoice: |
|---|
| 3968 | thisForm = thisModel['Particle']['Levels'][ilev][form] |
|---|
| 3969 | for item in parmOrder: |
|---|
| 3970 | if item in thisForm: |
|---|
| 3971 | level[form][item][1] = copy.copy(thisForm[item][1]) |
|---|
| 3972 | elif form == 'Controls': |
|---|
| 3973 | thisForm = thisModel['Particle']['Levels'][ilev][form]['SFargs'] |
|---|
| 3974 | for item in parmOrder: |
|---|
| 3975 | if item in thisForm: |
|---|
| 3976 | level[form]['SFargs'][item][1] = copy.copy(thisForm[item][1]) |
|---|
| 3977 | finally: |
|---|
| 3978 | dlg.Destroy() |
|---|
| 3979 | |
|---|
| 3980 | def OnFitModelAll(event): |
|---|
| 3981 | choices = G2gd.GetPatternTreeDataNames(G2frame,['SASD',]) |
|---|
| 3982 | sel = [] |
|---|
| 3983 | dlg = G2G.G2MultiChoiceDialog(G2frame.dataFrame, 'Sequential SASD refinement', |
|---|
| 3984 | 'Select dataset to include',choices) |
|---|
| 3985 | dlg.SetSelections(sel) |
|---|
| 3986 | names = [] |
|---|
| 3987 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 3988 | for sel in dlg.GetSelections(): |
|---|
| 3989 | names.append(choices[sel]) |
|---|
| 3990 | dlg.Destroy() |
|---|
| 3991 | SeqResult = {} |
|---|
| 3992 | Reverse = False |
|---|
| 3993 | CopyForward = False |
|---|
| 3994 | choice = ['Reverse sequence','Copy from prev.'] |
|---|
| 3995 | dlg = wx.MultiChoiceDialog(G2frame.dataFrame,'Sequential controls','Select controls',choice) |
|---|
| 3996 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 3997 | for sel in dlg.GetSelections(): |
|---|
| 3998 | if sel: |
|---|
| 3999 | CopyForward = True |
|---|
| 4000 | else: |
|---|
| 4001 | Reverse = True |
|---|
| 4002 | dlg.Destroy() |
|---|
| 4003 | dlg = wx.ProgressDialog('SASD Sequential fit','Data set name = '+names[0],len(names), |
|---|
| 4004 | style = wx.PD_ELAPSED_TIME|wx.PD_AUTO_HIDE|wx.PD_REMAINING_TIME|wx.PD_CAN_ABORT) |
|---|
| 4005 | wx.BeginBusyCursor() |
|---|
| 4006 | if Reverse: |
|---|
| 4007 | names.reverse() |
|---|
| 4008 | JModel = None |
|---|
| 4009 | try: |
|---|
| 4010 | for i,name in enumerate(names): |
|---|
| 4011 | print ' Sequential fit for ',name |
|---|
| 4012 | GoOn = dlg.Update(i,newmsg='Data set name = '+name)[0] |
|---|
| 4013 | if not GoOn: |
|---|
| 4014 | break |
|---|
| 4015 | Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,name) |
|---|
| 4016 | if i and CopyForward: |
|---|
| 4017 | G2frame.PatternTree.SetItemPyData(G2gd.GetPatternTreeItemId(G2frame,Id, 'Models'),JModel) |
|---|
| 4018 | IProfDict,IProfile = G2frame.PatternTree.GetItemPyData(Id)[:2] |
|---|
| 4019 | IModel = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,Id, 'Models')) |
|---|
| 4020 | ISample = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,Id, 'Sample Parameters')) |
|---|
| 4021 | ILimits = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,Id, 'Limits')) |
|---|
| 4022 | IfOK,result,varyList,sig,Rvals,covMatrix,parmDict,Msg = G2sasd.ModelFit(IProfile,IProfDict,ILimits,ISample,IModel) |
|---|
| 4023 | JModel = copy.deepcopy(IModel) |
|---|
| 4024 | if not IfOK: |
|---|
| 4025 | G2frame.ErrorDialog('Failed sequential refinement for data '+name, |
|---|
| 4026 | ' Msg: '+Msg+'\nYou need to rethink your selection of parameters\n'+ \ |
|---|
| 4027 | ' Model restored to previous version for'+name) |
|---|
| 4028 | SeqResult['histNames'] = names[:i] |
|---|
| 4029 | dlg.Destroy() |
|---|
| 4030 | break |
|---|
| 4031 | else: |
|---|
| 4032 | G2frame.PatternTree.SetItemPyData(G2gd.GetPatternTreeItemId(G2frame,Id, 'Models'),copy.deepcopy(IModel)) |
|---|
| 4033 | |
|---|
| 4034 | G2sasd.ModelFxn(IProfile,IProfDict,ILimits,ISample,IModel) |
|---|
| 4035 | SeqResult[name] = {'variables':result[0],'varyList':varyList,'sig':sig,'Rvals':Rvals, |
|---|
| 4036 | 'covMatrix':covMatrix,'title':name,'parmDict':parmDict} |
|---|
| 4037 | else: |
|---|
| 4038 | dlg.Destroy() |
|---|
| 4039 | print ' ***** Small angle sequential refinement successful *****' |
|---|
| 4040 | finally: |
|---|
| 4041 | wx.EndBusyCursor() |
|---|
| 4042 | if Reverse: |
|---|
| 4043 | names.reverse() |
|---|
| 4044 | SeqResult['histNames'] = names |
|---|
| 4045 | Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Sequential SASD results') |
|---|
| 4046 | if Id: |
|---|
| 4047 | G2frame.PatternTree.SetItemPyData(Id,SeqResult) |
|---|
| 4048 | else: |
|---|
| 4049 | Id = G2frame.PatternTree.AppendItem(parent=G2frame.root,text='Sequential SASD results') |
|---|
| 4050 | G2frame.PatternTree.SetItemPyData(Id,SeqResult) |
|---|
| 4051 | G2frame.PatternTree.SelectItem(Id) |
|---|
| 4052 | |
|---|
| 4053 | def OnFitModel(event): |
|---|
| 4054 | if data['Current'] == 'Size dist.': |
|---|
| 4055 | if not any(Sample['Contrast']): |
|---|
| 4056 | G2frame.ErrorDialog('No contrast; your sample is a vacuum!', |
|---|
| 4057 | 'You need to define a scattering substance!\n'+ \ |
|---|
| 4058 | ' Do Substances and then Sample parameters') |
|---|
| 4059 | return |
|---|
| 4060 | G2sasd.SizeDistribution(Profile,ProfDict,Limits,Sample,data) |
|---|
| 4061 | G2plt.PlotSASDSizeDist(G2frame) |
|---|
| 4062 | RefreshPlots(True) |
|---|
| 4063 | |
|---|
| 4064 | elif data['Current'] == 'Particle fit': |
|---|
| 4065 | SaveState() |
|---|
| 4066 | Results = G2sasd.ModelFit(Profile,ProfDict,Limits,Sample,data) |
|---|
| 4067 | if not Results[0]: |
|---|
| 4068 | G2frame.ErrorDialog('Failed refinement', |
|---|
| 4069 | ' Msg: '+Results[-1]+'\nYou need to rethink your selection of parameters\n'+ \ |
|---|
| 4070 | ' Model restored to previous version') |
|---|
| 4071 | G2sasd.ModelFxn(Profile,ProfDict,Limits,Sample,data) |
|---|
| 4072 | RefreshPlots(True) |
|---|
| 4073 | wx.CallAfter(UpdateModelsGrid,G2frame,data) |
|---|
| 4074 | |
|---|
| 4075 | def OnUnDo(event): |
|---|
| 4076 | DoUnDo() |
|---|
| 4077 | data = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame, |
|---|
| 4078 | G2frame.PatternId,'Models')) |
|---|
| 4079 | G2frame.dataFrame.SasdUndo.Enable(False) |
|---|
| 4080 | UpdateModelsGrid(G2frame,data) |
|---|
| 4081 | G2sasd.ModelFxn(Profile,ProfDict,Limits,Sample,data) |
|---|
| 4082 | RefreshPlots(True) |
|---|
| 4083 | |
|---|
| 4084 | def DoUnDo(): |
|---|
| 4085 | print 'Undo last refinement' |
|---|
| 4086 | file = open(G2frame.undosasd,'rb') |
|---|
| 4087 | PatternId = G2frame.PatternId |
|---|
| 4088 | G2frame.PatternTree.SetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Models'),cPickle.load(file)) |
|---|
| 4089 | print ' Models recovered' |
|---|
| 4090 | file.close() |
|---|
| 4091 | |
|---|
| 4092 | def SaveState(): |
|---|
| 4093 | G2frame.undosasd = os.path.join(G2frame.dirname,'GSASIIsasd.save') |
|---|
| 4094 | file = open(G2frame.undosasd,'wb') |
|---|
| 4095 | PatternId = G2frame.PatternId |
|---|
| 4096 | for item in ['Models']: |
|---|
| 4097 | cPickle.dump(G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,item)),file,1) |
|---|
| 4098 | file.close() |
|---|
| 4099 | G2frame.dataFrame.SasdUndo.Enable(True) |
|---|
| 4100 | |
|---|
| 4101 | def OnSelectFit(event): |
|---|
| 4102 | data['Current'] = fitSel.GetValue() |
|---|
| 4103 | wx.CallAfter(UpdateModelsGrid,G2frame,data) |
|---|
| 4104 | |
|---|
| 4105 | def OnCheckBox(event): |
|---|
| 4106 | Obj = event.GetEventObject() |
|---|
| 4107 | item,ind = Indx[Obj.GetId()] |
|---|
| 4108 | item[ind] = Obj.GetValue() |
|---|
| 4109 | |
|---|
| 4110 | def OnIntVal(event): |
|---|
| 4111 | event.Skip() |
|---|
| 4112 | Obj = event.GetEventObject() |
|---|
| 4113 | item,ind,minVal = Indx[Obj.GetId()] |
|---|
| 4114 | try: |
|---|
| 4115 | value = int(Obj.GetValue()) |
|---|
| 4116 | if value <= minVal: |
|---|
| 4117 | raise ValueError |
|---|
| 4118 | except ValueError: |
|---|
| 4119 | value = item[ind] |
|---|
| 4120 | Obj.SetValue(str(value)) |
|---|
| 4121 | item[ind] = value |
|---|
| 4122 | |
|---|
| 4123 | def SizeSizer(): |
|---|
| 4124 | |
|---|
| 4125 | def OnShape(event): |
|---|
| 4126 | data['Size']['Shape'][0] = partsh.GetValue() |
|---|
| 4127 | wx.CallAfter(UpdateModelsGrid,G2frame,data) |
|---|
| 4128 | |
|---|
| 4129 | def OnMethod(event): |
|---|
| 4130 | data['Size']['Method'] = method.GetValue() |
|---|
| 4131 | wx.CallAfter(UpdateModelsGrid,G2frame,data) |
|---|
| 4132 | |
|---|
| 4133 | sizeSizer = wx.BoxSizer(wx.VERTICAL) |
|---|
| 4134 | sizeSizer.Add(wx.StaticText(G2frame.dataDisplay,label=' Size distribution parameters: '),0,WACV) |
|---|
| 4135 | binSizer = wx.FlexGridSizer(0,7,5,5) |
|---|
| 4136 | binSizer.Add(wx.StaticText(G2frame.dataDisplay,label=' No. size bins: '),0,WACV) |
|---|
| 4137 | bins = ['50','100','150','200'] |
|---|
| 4138 | nbins = wx.ComboBox(G2frame.dataDisplay,value=str(data['Size']['Nbins']),choices=bins, |
|---|
| 4139 | style=wx.CB_READONLY|wx.CB_DROPDOWN) |
|---|
| 4140 | Indx[nbins.GetId()] = [data['Size'],'Nbins',0] |
|---|
| 4141 | nbins.Bind(wx.EVT_COMBOBOX,OnIntVal) |
|---|
| 4142 | binSizer.Add(nbins,0,WACV) |
|---|
| 4143 | binSizer.Add(wx.StaticText(G2frame.dataDisplay,label=' Min diam.: '),0,WACV) |
|---|
| 4144 | minDias = ['10','25','50','100','150','200'] |
|---|
| 4145 | mindiam = wx.ComboBox(G2frame.dataDisplay,value=str(data['Size']['MinDiam']),choices=minDias, |
|---|
| 4146 | style=wx.CB_DROPDOWN) |
|---|
| 4147 | mindiam.Bind(wx.EVT_LEAVE_WINDOW,OnIntVal) |
|---|
| 4148 | mindiam.Bind(wx.EVT_TEXT_ENTER,OnIntVal) |
|---|
| 4149 | mindiam.Bind(wx.EVT_KILL_FOCUS,OnIntVal) |
|---|
| 4150 | Indx[mindiam.GetId()] = [data['Size'],'MinDiam',0] |
|---|
| 4151 | binSizer.Add(mindiam,0,WACV) |
|---|
| 4152 | binSizer.Add(wx.StaticText(G2frame.dataDisplay,label=' Max diam.: '),0,WACV) |
|---|
| 4153 | maxDias = [str(1000*(i+1)) for i in range(10)] |
|---|
| 4154 | maxdiam = wx.ComboBox(G2frame.dataDisplay,value=str(data['Size']['MaxDiam']),choices=maxDias, |
|---|
| 4155 | style=wx.CB_DROPDOWN) |
|---|
| 4156 | maxdiam.Bind(wx.EVT_LEAVE_WINDOW,OnIntVal) |
|---|
| 4157 | maxdiam.Bind(wx.EVT_TEXT_ENTER,OnIntVal) |
|---|
| 4158 | maxdiam.Bind(wx.EVT_KILL_FOCUS,OnIntVal) |
|---|
| 4159 | Indx[maxdiam.GetId()] = [data['Size'],'MaxDiam',0] |
|---|
| 4160 | binSizer.Add(maxdiam,0,WACV) |
|---|
| 4161 | logbins = wx.CheckBox(G2frame.dataDisplay,label='Log bins?') |
|---|
| 4162 | Indx[logbins.GetId()] = [data['Size'],'logBins'] |
|---|
| 4163 | logbins.SetValue(data['Size']['logBins']) |
|---|
| 4164 | logbins.Bind(wx.EVT_CHECKBOX, OnCheckBox) |
|---|
| 4165 | binSizer.Add(logbins,0,WACV) |
|---|
| 4166 | sizeSizer.Add(binSizer,0) |
|---|
| 4167 | sizeSizer.Add((5,5),0) |
|---|
| 4168 | partSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 4169 | partSizer.Add(wx.StaticText(G2frame.dataDisplay,label='Particle description: '),0,WACV) |
|---|
| 4170 | shapes = {'Spheroid':' Aspect ratio: ','Cylinder':' Diameter ','Cylinder AR':' Aspect ratio: ', |
|---|
| 4171 | 'Unified sphere':'','Unified rod':' Diameter: ','Unified rod AR':' Aspect ratio: ', |
|---|
| 4172 | 'Unified disk':' Thickness: ', |
|---|
