| 1 | #GSASII - phase data display routines |
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| 2 | ########### SVN repository information ################### |
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| 3 | # $Date: 2012-02-17 20:59:59 +0000 (Fri, 17 Feb 2012) $ |
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| 4 | # $Author: vondreele $ |
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| 5 | # $Revision: 486 $ |
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| 6 | # $URL: MPbranch/GSASIIphsGUI.py $ |
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| 7 | # $Id: GSASIIphsGUI.py 486 2012-02-17 20:59:59Z vondreele $ |
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| 8 | ########### SVN repository information ################### |
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| 9 | import wx |
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| 10 | import wx.grid as wg |
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| 11 | import matplotlib as mpl |
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| 12 | import math |
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| 13 | import copy |
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| 14 | import time |
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| 15 | import sys |
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| 16 | import random as ran |
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| 17 | import cPickle |
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| 18 | import GSASIIpath |
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| 19 | import GSASIIlattice as G2lat |
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| 20 | import GSASIIspc as G2spc |
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| 21 | import GSASIIElem as G2elem |
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| 22 | import GSASIIElemGUI as G2elemGUI |
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| 23 | import GSASIIplot as G2plt |
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| 24 | import GSASIIgrid as G2gd |
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| 25 | import GSASIIIO as G2IO |
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| 26 | import GSASIIstruct as G2str |
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| 27 | import numpy as np |
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| 28 | import numpy.linalg as nl |
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| 29 | |
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| 30 | VERY_LIGHT_GREY = wx.Colour(235,235,235) |
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| 31 | WHITE = wx.Colour(255,255,255) |
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| 32 | BLACK = wx.Colour(0,0,0) |
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| 33 | |
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| 34 | # trig functions in degrees |
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| 35 | sind = lambda x: math.sin(x*math.pi/180.) |
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| 36 | tand = lambda x: math.tan(x*math.pi/180.) |
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| 37 | cosd = lambda x: math.cos(x*math.pi/180.) |
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| 38 | asind = lambda x: 180.*math.asin(x)/math.pi |
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| 39 | |
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| 40 | class SymOpDialog(wx.Dialog): |
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| 41 | def __init__(self,parent,SGData,New=True): |
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| 42 | wx.Dialog.__init__(self,parent,-1,'Select symmetry operator', |
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| 43 | pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE) |
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| 44 | panel = wx.Panel(self) |
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| 45 | self.SGData = SGData |
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| 46 | self.New = New |
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| 47 | self.OpSelected = [0,0,0,[0,0,0],False] |
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| 48 | mainSizer = wx.BoxSizer(wx.VERTICAL) |
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| 49 | mainSizer.Add((5,5),0) |
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| 50 | if SGData['SGInv']: |
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| 51 | choice = ['No','Yes'] |
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| 52 | self.inv = wx.RadioBox(panel,-1,'Choose inversion?',choices=choice) |
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| 53 | self.inv.Bind(wx.EVT_RADIOBOX, self.OnOpSelect) |
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| 54 | mainSizer.Add(self.inv,0,wx.ALIGN_CENTER_VERTICAL) |
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| 55 | mainSizer.Add((5,5),0) |
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| 56 | if SGData['SGLatt'] != 'P': |
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| 57 | LattOp = G2spc.Latt2text(SGData['SGLatt']).split(';') |
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| 58 | self.latt = wx.RadioBox(panel,-1,'Choose cell centering?',choices=LattOp) |
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| 59 | self.latt.Bind(wx.EVT_RADIOBOX, self.OnOpSelect) |
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| 60 | mainSizer.Add(self.latt,0,wx.ALIGN_CENTER_VERTICAL) |
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| 61 | mainSizer.Add((5,5),0) |
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| 62 | if SGData['SGLaue'] in ['-1','2/m','mmm','4/m','4/mmm']: |
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| 63 | Ncol = 2 |
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| 64 | else: |
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| 65 | Ncol = 3 |
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| 66 | OpList = [] |
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| 67 | for M,T in SGData['SGOps']: |
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| 68 | OpList.append(G2spc.MT2text(M,T)) |
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| 69 | self.oprs = wx.RadioBox(panel,-1,'Choose space group operator?',choices=OpList, |
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| 70 | majorDimension=Ncol) |
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| 71 | self.oprs.Bind(wx.EVT_RADIOBOX, self.OnOpSelect) |
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| 72 | mainSizer.Add(self.oprs,0,wx.ALIGN_CENTER_VERTICAL) |
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| 73 | mainSizer.Add((5,5),0) |
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| 74 | mainSizer.Add(wx.StaticText(panel,-1," Choose unit cell?"),0,wx.ALIGN_CENTER_VERTICAL) |
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| 75 | mainSizer.Add((5,5),0) |
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| 76 | cellSizer = wx.BoxSizer(wx.HORIZONTAL) |
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| 77 | cellSizer.Add((5,0),0) |
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| 78 | cellName = ['X','Y','Z'] |
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| 79 | self.cell = [] |
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| 80 | for i in range(3): |
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| 81 | self.cell.append(wx.SpinCtrl(panel,-1,cellName[i],size=wx.Size(50,20))) |
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| 82 | self.cell[-1].SetRange(-3,3) |
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| 83 | self.cell[-1].SetValue(0) |
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| 84 | self.cell[-1].Bind(wx.EVT_SPINCTRL, self.OnOpSelect) |
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| 85 | cellSizer.Add(self.cell[-1],0,wx.ALIGN_CENTER_VERTICAL) |
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| 86 | mainSizer.Add(cellSizer,0,) |
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| 87 | if self.New: |
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| 88 | choice = ['No','Yes'] |
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| 89 | self.new = wx.RadioBox(panel,-1,'Generate new positions?',choices=choice) |
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| 90 | self.new.Bind(wx.EVT_RADIOBOX, self.OnOpSelect) |
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| 91 | mainSizer.Add(self.new,0,wx.ALIGN_CENTER_VERTICAL) |
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| 92 | mainSizer.Add((5,5),0) |
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| 93 | |
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| 94 | OkBtn = wx.Button(panel,-1,"Ok") |
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| 95 | OkBtn.Bind(wx.EVT_BUTTON, self.OnOk) |
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| 96 | cancelBtn = wx.Button(panel,-1,"Cancel") |
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| 97 | cancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel) |
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| 98 | btnSizer = wx.BoxSizer(wx.HORIZONTAL) |
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| 99 | btnSizer.Add((20,20),1) |
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| 100 | btnSizer.Add(OkBtn) |
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| 101 | btnSizer.Add((20,20),1) |
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| 102 | btnSizer.Add(cancelBtn) |
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| 103 | btnSizer.Add((20,20),1) |
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| 104 | |
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| 105 | mainSizer.Add(btnSizer,0,wx.EXPAND|wx.BOTTOM|wx.TOP, 10) |
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| 106 | panel.SetSizer(mainSizer) |
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| 107 | panel.Fit() |
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| 108 | self.Fit() |
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| 109 | |
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| 110 | def OnOpSelect(self,event): |
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| 111 | if self.SGData['SGInv']: |
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| 112 | self.OpSelected[0] = self.inv.GetSelection() |
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| 113 | if self.SGData['SGLatt'] != 'P': |
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| 114 | self.OpSelected[1] = self.latt.GetSelection() |
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| 115 | self.OpSelected[2] = self.oprs.GetSelection() |
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| 116 | for i in range(3): |
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| 117 | self.OpSelected[3][i] = float(self.cell[i].GetValue()) |
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| 118 | if self.New: |
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| 119 | self.OpSelected[4] = self.new.GetSelection() |
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| 120 | |
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| 121 | def GetSelection(self): |
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| 122 | return self.OpSelected |
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| 123 | |
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| 124 | def OnOk(self,event): |
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| 125 | parent = self.GetParent() |
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| 126 | parent.Raise() |
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| 127 | self.EndModal(wx.ID_OK) |
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| 128 | self.Destroy() |
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| 129 | |
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| 130 | def OnCancel(self,event): |
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| 131 | parent = self.GetParent() |
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| 132 | parent.Raise() |
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| 133 | self.EndModal(wx.ID_CANCEL) |
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| 134 | self.Destroy() |
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| 135 | |
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| 136 | class DisAglDialog(wx.Dialog): |
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| 137 | |
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| 138 | def __default__(self,data,default): |
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| 139 | if data: |
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| 140 | self.data = data |
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| 141 | else: |
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| 142 | self.data = {} |
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| 143 | self.data['Name'] = default['Name'] |
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| 144 | self.data['Factors'] = [0.85,0.85] |
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| 145 | self.data['AtomTypes'] = default['AtomTypes'] |
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| 146 | self.data['BondRadii'] = default['BondRadii'] |
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| 147 | self.data['AngleRadii'] = default['AngleRadii'] |
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| 148 | |
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| 149 | def __init__(self,parent,data,default): |
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| 150 | wx.Dialog.__init__(self,parent,-1,'Distance Angle Controls', |
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| 151 | pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE) |
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| 152 | self.default = default |
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| 153 | self.panel = wx.Panel(self) #just a dummy - gets destroyed in Draw! |
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| 154 | self.__default__(data,self.default) |
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| 155 | self.Draw(self.data) |
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| 156 | |
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| 157 | def Draw(self,data): |
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| 158 | self.panel.Destroy() |
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| 159 | self.panel = wx.Panel(self) |
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| 160 | mainSizer = wx.BoxSizer(wx.VERTICAL) |
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| 161 | mainSizer.Add(wx.StaticText(self.panel,-1,'Controls for phase '+data['Name']), |
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| 162 | 0,wx.ALIGN_CENTER_VERTICAL|wx.LEFT,10) |
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| 163 | mainSizer.Add((10,10),1) |
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| 164 | |
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| 165 | radiiSizer = wx.FlexGridSizer(2,3,5,5) |
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| 166 | radiiSizer.Add(wx.StaticText(self.panel,-1,' Type'),0,wx.ALIGN_CENTER_VERTICAL) |
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| 167 | radiiSizer.Add(wx.StaticText(self.panel,-1,'Bond radii'),0,wx.ALIGN_CENTER_VERTICAL) |
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| 168 | radiiSizer.Add(wx.StaticText(self.panel,-1,'Angle radii'),0,wx.ALIGN_CENTER_VERTICAL) |
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| 169 | self.objList = {} |
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| 170 | for id,item in enumerate(self.data['AtomTypes']): |
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| 171 | radiiSizer.Add(wx.StaticText(self.panel,-1,' '+item),0,wx.ALIGN_CENTER_VERTICAL) |
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| 172 | bRadii = wx.TextCtrl(self.panel,-1,value='%.3f'%(data['BondRadii'][id]),style=wx.TE_PROCESS_ENTER) |
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| 173 | self.objList[bRadii.GetId()] = ['BondRadii',id] |
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| 174 | bRadii.Bind(wx.EVT_TEXT_ENTER,self.OnRadiiVal) |
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| 175 | bRadii.Bind(wx.EVT_KILL_FOCUS,self.OnRadiiVal) |
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| 176 | radiiSizer.Add(bRadii,0,wx.ALIGN_CENTER_VERTICAL) |
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| 177 | aRadii = wx.TextCtrl(self.panel,-1,value='%.3f'%(data['AngleRadii'][id]),style=wx.TE_PROCESS_ENTER) |
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| 178 | self.objList[aRadii.GetId()] = ['AngleRadii',id] |
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| 179 | aRadii.Bind(wx.EVT_TEXT_ENTER,self.OnRadiiVal) |
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| 180 | aRadii.Bind(wx.EVT_KILL_FOCUS,self.OnRadiiVal) |
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| 181 | radiiSizer.Add(aRadii,0,wx.ALIGN_CENTER_VERTICAL) |
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| 182 | mainSizer.Add(radiiSizer,0,wx.EXPAND) |
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| 183 | factorSizer = wx.FlexGridSizer(2,2,5,5) |
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| 184 | Names = ['Bond','Angle'] |
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| 185 | for i,name in enumerate(Names): |
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| 186 | factorSizer.Add(wx.StaticText(self.panel,-1,name+' search factor'),0,wx.ALIGN_CENTER_VERTICAL) |
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| 187 | bondFact = wx.TextCtrl(self.panel,-1,value='%.3f'%(data['Factors'][i]),style=wx.TE_PROCESS_ENTER) |
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| 188 | self.objList[bondFact.GetId()] = ['Factors',i] |
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| 189 | bondFact.Bind(wx.EVT_TEXT_ENTER,self.OnRadiiVal) |
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| 190 | bondFact.Bind(wx.EVT_KILL_FOCUS,self.OnRadiiVal) |
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| 191 | factorSizer.Add(bondFact) |
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| 192 | mainSizer.Add(factorSizer,0,wx.EXPAND) |
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| 193 | |
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| 194 | OkBtn = wx.Button(self.panel,-1,"Ok") |
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| 195 | OkBtn.Bind(wx.EVT_BUTTON, self.OnOk) |
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| 196 | ResetBtn = wx.Button(self.panel,-1,'Reset') |
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| 197 | ResetBtn.Bind(wx.EVT_BUTTON, self.OnReset) |
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| 198 | btnSizer = wx.BoxSizer(wx.HORIZONTAL) |
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| 199 | btnSizer.Add((20,20),1) |
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| 200 | btnSizer.Add(OkBtn) |
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| 201 | btnSizer.Add(ResetBtn) |
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| 202 | btnSizer.Add((20,20),1) |
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| 203 | mainSizer.Add(btnSizer,0,wx.EXPAND|wx.BOTTOM|wx.TOP, 10) |
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| 204 | self.panel.SetSizer(mainSizer) |
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| 205 | self.panel.Fit() |
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| 206 | self.Fit() |
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| 207 | |
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| 208 | def OnRadiiVal(self,event): |
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| 209 | Obj = event.GetEventObject() |
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| 210 | item = self.objList[Obj.GetId()] |
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| 211 | try: |
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| 212 | self.data[item[0]][item[1]] = float(Obj.GetValue()) |
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| 213 | except ValueError: |
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| 214 | pass |
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| 215 | Obj.SetValue("%.3f"%(self.data[item[0]][item[1]])) #reset in case of error |
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| 216 | |
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| 217 | def GetData(self): |
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| 218 | return self.data |
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| 219 | |
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| 220 | def OnOk(self,event): |
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| 221 | parent = self.GetParent() |
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| 222 | parent.Raise() |
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| 223 | self.EndModal(wx.ID_OK) |
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| 224 | self.Destroy() |
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| 225 | |
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| 226 | def OnReset(self,event): |
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| 227 | data = {} |
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| 228 | self.__default__(data,self.default) |
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| 229 | self.Draw(self.data) |
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| 230 | |
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| 231 | def UpdatePhaseData(G2frame,Item,data,oldPage): |
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| 232 | |
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| 233 | Atoms = [] |
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| 234 | if G2frame.dataDisplay: |
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| 235 | G2frame.dataDisplay.Destroy() |
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| 236 | PhaseName = G2frame.PatternTree.GetItemText(Item) |
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| 237 | G2frame.dataFrame.SetMenuBar(G2frame.dataFrame.BlankMenu) |
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| 238 | G2frame.dataFrame.SetLabel('Phase Data for '+PhaseName) |
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| 239 | G2frame.dataFrame.CreateStatusBar() |
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| 240 | G2frame.dataDisplay = G2gd.GSNoteBook(parent=G2frame.dataFrame,size=G2frame.dataFrame.GetClientSize()) |
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| 241 | |
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| 242 | def SetupGeneral(): |
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| 243 | generalData = data['General'] |
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| 244 | atomData = data['Atoms'] |
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| 245 | generalData['AtomTypes'] = [] |
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| 246 | generalData['Isotopes'] = {} |
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| 247 | if 'Isotope' not in generalData: |
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| 248 | generalData['Isotope'] = {} |
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| 249 | if 'Data plot type' not in generalData: |
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| 250 | generalData['Data plot type'] = 'Mustrain' |
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| 251 | if 'POhkl' not in generalData: |
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| 252 | generalData['POhkl'] = [0,0,1] |
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| 253 | if 'Map' not in generalData: |
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| 254 | generalData['Map'] = {'MapType':'','RefList':'','Resolution':4.0} |
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| 255 | generalData['NoAtoms'] = {} |
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| 256 | generalData['BondRadii'] = [] |
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| 257 | generalData['AngleRadii'] = [] |
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| 258 | generalData['vdWRadii'] = [] |
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| 259 | generalData['AtomMass'] = [] |
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| 260 | generalData['Color'] = [] |
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| 261 | generalData['Mydir'] = G2frame.dirname |
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| 262 | cx,ct,cs,cia = [3,1,7,9] |
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| 263 | generalData['AtomPtrs'] = [cx,ct,cs,cia] |
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| 264 | if generalData['Type'] =='macromolecular': |
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| 265 | cx,ct,cs,cia = [6,4,10,12] |
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| 266 | generalData['AtomPtrs'] = [cx,ct,cs,cia] |
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| 267 | for atom in atomData: |
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| 268 | atom[ct] = atom[ct].lower().capitalize() #force to standard form |
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| 269 | if generalData['AtomTypes'].count(atom[ct]): |
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| 270 | generalData['NoAtoms'][atom[ct]] += atom[cs-1]*float(atom[cs+1]) |
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| 271 | elif atom[ct] != 'UNK': |
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| 272 | Info = G2elem.GetAtomInfo(atom[ct]) |
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| 273 | generalData['AtomTypes'].append(atom[ct]) |
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| 274 | generalData['Isotopes'][atom[ct]] = Info['Isotopes'] |
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| 275 | generalData['BondRadii'].append(Info['Drad']) |
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| 276 | generalData['AngleRadii'].append(Info['Arad']) |
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| 277 | generalData['vdWRadii'].append(Info['Vdrad']) |
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| 278 | if atom[ct] in generalData['Isotope']: |
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| 279 | generalData['AtomMass'].append(Info['Isotopes'][generalData['Isotope'][atom[ct]]][0]) |
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| 280 | else: |
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| 281 | generalData['AtomMass'].append(Info['Mass']) |
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| 282 | generalData['NoAtoms'][atom[ct]] = atom[cs-1]*float(atom[cs+1]) |
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| 283 | generalData['Color'].append(Info['Color']) |
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| 284 | |
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| 285 | def UpdateGeneral(): |
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| 286 | |
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| 287 | ''' default dictionary structure for phase data: (taken from GSASII.py) |
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| 288 | 'General':{ |
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| 289 | 'Name':PhaseName |
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| 290 | 'Type':'nuclear' |
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| 291 | 'SGData':SGData |
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| 292 | 'Cell':[False,10.,10.,10.,90.,90.,90,1000.] |
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| 293 | 'AtomPtrs':[] |
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| 294 | 'Histogram list':['',] |
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| 295 | 'Pawley dmin':1.0} |
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| 296 | 'Atoms':[] |
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| 297 | 'Drawing':{} |
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| 298 | ''' |
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| 299 | |
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| 300 | phaseTypes = ['nuclear','modulated','magnetic','macromolecular','Pawley'] |
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| 301 | SetupGeneral() |
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| 302 | generalData = data['General'] |
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| 303 | Map = generalData['Map'] # {'MapType':'','RefList':'','Resolution':4.0} |
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| 304 | |
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| 305 | def NameSizer(): |
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| 306 | |
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| 307 | def OnPhaseName(event): |
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| 308 | oldName = generalData['Name'] |
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| 309 | generalData['Name'] = NameTxt.GetValue() |
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| 310 | G2frame.G2plotNB.Rename(oldName,generalData['Name']) |
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| 311 | G2frame.dataFrame.SetLabel('Phase Data for '+generalData['Name']) |
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| 312 | G2frame.PatternTree.SetItemText(Item,generalData['Name']) |
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| 313 | #Hmm, need to change phase name key in Reflection Lists for each histogram |
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| 314 | |
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| 315 | def OnPhaseType(event): |
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| 316 | if not generalData['AtomTypes']: #can change only if no atoms! |
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| 317 | generalData['Type'] = TypeTxt.GetValue() |
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| 318 | dataDisplay.DestroyChildren() #needed to clear away bad cellSizer, etc. |
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| 319 | UpdateGeneral() #must use this way! |
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| 320 | if generalData['Type'] == 'Pawley': |
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| 321 | if G2frame.dataDisplay.FindPage('Atoms'): |
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| 322 | G2frame.dataDisplay.DeletePage(G2frame.dataDisplay.FindPage('Atoms')) |
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| 323 | G2frame.dataDisplay.DeletePage(G2frame.dataDisplay.FindPage('Draw Options')) |
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| 324 | G2frame.dataDisplay.DeletePage(G2frame.dataDisplay.FindPage('Draw Atoms')) |
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| 325 | if not G2frame.dataDisplay.FindPage('Pawley reflections'): |
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| 326 | G2frame.PawleyRefl = G2gd.GSGrid(G2frame.dataDisplay) |
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| 327 | G2frame.dataDisplay.AddPage(G2frame.PawleyRefl,'Pawley reflections') |
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| 328 | else: |
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| 329 | TypeTxt.SetValue(generalData['Type']) |
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| 330 | |
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| 331 | def OnSpaceGroup(event): |
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| 332 | SpcGp = SGTxt.GetValue() |
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| 333 | SGErr,SGData = G2spc.SpcGroup(SpcGp) |
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| 334 | if SGErr: |
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| 335 | text = [G2spc.SGErrors(SGErr)+'\nSpace Group set to previous'] |
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| 336 | SGTxt.SetValue(generalData['SGData']['SpGrp']) |
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| 337 | msg = 'Space Group Error' |
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| 338 | Style = wx.ICON_EXCLAMATION |
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| 339 | else: |
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| 340 | text = G2spc.SGPrint(SGData) |
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| 341 | generalData['SGData'] = SGData |
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| 342 | msg = 'Space Group Information' |
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| 343 | Style = wx.ICON_INFORMATION |
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| 344 | Text = '' |
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| 345 | for line in text: |
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| 346 | Text += line+'\n' |
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| 347 | wx.MessageBox(Text,caption=msg,style=Style) |
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| 348 | dataDisplay.DestroyChildren() #needed to clear away bad cellSizer, etc. |
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| 349 | UpdateGeneral() |
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| 350 | |
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| 351 | nameSizer = wx.BoxSizer(wx.HORIZONTAL) |
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| 352 | nameSizer.Add(wx.StaticText(dataDisplay,-1,' Phase name: '),0,wx.ALIGN_CENTER_VERTICAL) |
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| 353 | NameTxt = wx.TextCtrl(dataDisplay,-1,value=generalData['Name'],style=wx.TE_PROCESS_ENTER) |
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| 354 | NameTxt.Bind(wx.EVT_TEXT_ENTER,OnPhaseName) |
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| 355 | NameTxt.Bind(wx.EVT_KILL_FOCUS,OnPhaseName) |
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| 356 | nameSizer.Add(NameTxt,0,wx.ALIGN_CENTER_VERTICAL) |
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| 357 | nameSizer.Add(wx.StaticText(dataDisplay,-1,' Phase type: '),0,wx.ALIGN_CENTER_VERTICAL) |
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| 358 | if len(data['Atoms']): |
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| 359 | choices = phaseTypes[:-1] |
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| 360 | else: |
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| 361 | choices = phaseTypes |
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| 362 | TypeTxt = wx.ComboBox(dataDisplay,-1,value=generalData['Type'],choices=choices, |
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| 363 | style=wx.CB_READONLY|wx.CB_DROPDOWN) |
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| 364 | TypeTxt.Bind(wx.EVT_COMBOBOX, OnPhaseType) |
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| 365 | nameSizer.Add(TypeTxt,0,wx.ALIGN_CENTER_VERTICAL) |
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| 366 | nameSizer.Add(wx.StaticText(dataDisplay,-1,' Space group: '),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 367 | SGTxt = wx.TextCtrl(dataDisplay,-1,value=generalData['SGData']['SpGrp'],style=wx.TE_PROCESS_ENTER) |
|---|
| 368 | SGTxt.Bind(wx.EVT_TEXT_ENTER,OnSpaceGroup) |
|---|
| 369 | nameSizer.Add(SGTxt,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 370 | return nameSizer |
|---|
| 371 | |
|---|
| 372 | def CellSizer(): |
|---|
| 373 | |
|---|
| 374 | cellGUIlist = [[['m3','m3m'],4,zip([" Unit cell: a = "," Vol = "],["%.5f","%.3f"],[True,False],[0,0])], |
|---|
| 375 | [['3R','3mR'],6,zip([" a = "," alpha = "," Vol = "],["%.5f","%.3f","%.3f"],[True,True,False],[0,2,0])], |
|---|
| 376 | [['3','3m1','31m','6/m','6/mmm','4/m','4/mmm'],6,zip([" a = "," c = "," Vol = "],["%.5f","%.5f","%.3f"],[True,True,False],[0,2,0])], |
|---|
| 377 | [['mmm'],8,zip([" a = "," b = "," c = "," Vol = "],["%.5f","%.5f","%.5f","%.3f"], |
|---|
| 378 | [True,True,True,False],[0,1,2,0])], |
|---|
| 379 | [['2/m'+'a'],10,zip([" a = "," b = "," c = "," alpha = "," Vol = "], |
|---|
| 380 | ["%.5f","%.5f","%.5f","%.3f","%.3f"],[True,True,True,True,False],[0,1,2,4,0])], |
|---|
| 381 | [['2/m'+'b'],10,zip([" a = "," b = "," c = "," beta = "," Vol = "], |
|---|
| 382 | ["%.5f","%.5f","%.5f","%.3f","%.3f"],[True,True,True,True,False],[0,1,2,4,0])], |
|---|
| 383 | [['2/m'+'c'],10,zip([" a = "," b = "," c = "," gamma = "," Vol = "], |
|---|
| 384 | ["%.5f","%.5f","%.5f","%.3f","%.3f"],[True,True,True,True,False],[0,1,2,4,0])], |
|---|
| 385 | [['-1'],8,zip([" a = "," b = "," c = "," Vol = "," alpha = "," beta = "," gamma = "], |
|---|
| 386 | ["%.5f","%.5f","%.5f","%.3f","%.3f","%.3f","%.3f"], |
|---|
| 387 | [True,True,True,False,True,True,True],[0,1,2,0,3,4,5])]] |
|---|
| 388 | |
|---|
| 389 | def OnCellRef(event): |
|---|
| 390 | generalData['Cell'][0] = cellRef.GetValue() |
|---|
| 391 | |
|---|
| 392 | def OnCellChange(event): |
|---|
| 393 | SGData = generalData['SGData'] |
|---|
| 394 | laue = SGData['SGLaue'] |
|---|
| 395 | if laue == '2/m': |
|---|
| 396 | laue += SGData['SGUniq'] |
|---|
| 397 | cell = generalData['Cell'] |
|---|
| 398 | Obj = event.GetEventObject() |
|---|
| 399 | ObjId = cellList.index(Obj.GetId()) |
|---|
| 400 | try: |
|---|
| 401 | value = max(1.0,float(Obj.GetValue())) |
|---|
| 402 | except ValueError: |
|---|
| 403 | if ObjId < 3: #bad cell edge - reset |
|---|
| 404 | value = controls[6+ObjId] |
|---|
| 405 | else: #bad angle |
|---|
| 406 | value = 90. |
|---|
| 407 | if laue in ['m3','m3m']: |
|---|
| 408 | cell[1] = cell[2] = cell[3] = value |
|---|
| 409 | cell[4] = cell[5] = cell[6] = 90.0 |
|---|
| 410 | Obj.SetValue("%.5f"%(cell[1])) |
|---|
| 411 | elif laue in ['3R','3mR']: |
|---|
| 412 | if ObjId == 0: |
|---|
| 413 | cell[1] = cell[2] = cell[3] = value |
|---|
| 414 | Obj.SetValue("%.5f"%(cell[1])) |
|---|
| 415 | else: |
|---|
| 416 | cell[4] = cell[5] = cell[6] = value |
|---|
| 417 | Obj.SetValue("%.5f"%(cell[4])) |
|---|
| 418 | elif laue in ['3','3m1','31m','6/m','6/mmm','4/m','4/mmm']: |
|---|
| 419 | cell[4] = cell[5] = 90. |
|---|
| 420 | cell[6] = 120. |
|---|
| 421 | if laue in ['4/m','4/mmm']: |
|---|
| 422 | cell[6] = 90. |
|---|
| 423 | if ObjId == 0: |
|---|
| 424 | cell[1] = cell[2] = value |
|---|
| 425 | Obj.SetValue("%.5f"%(cell[1])) |
|---|
| 426 | else: |
|---|
| 427 | cell[3] = value |
|---|
| 428 | Obj.SetValue("%.5f"%(cell[3])) |
|---|
| 429 | elif laue in ['mmm']: |
|---|
| 430 | cell[ObjId+1] = value |
|---|
| 431 | cell[4] = cell[5] = cell[6] = 90. |
|---|
| 432 | Obj.SetValue("%.5f"%(cell[ObjId+1])) |
|---|
| 433 | elif laue in ['2/m'+'a']: |
|---|
| 434 | cell[5] = cell[6] = 90. |
|---|
| 435 | if ObjId != 3: |
|---|
| 436 | cell[ObjId+1] = value |
|---|
| 437 | Obj.SetValue("%.5f"%(cell[ObjId+1])) |
|---|
| 438 | else: |
|---|
| 439 | cell[4] = value |
|---|
| 440 | Obj.SetValue("%.3f"%(cell[4])) |
|---|
| 441 | elif laue in ['2/m'+'b']: |
|---|
| 442 | cell[4] = cell[6] = 90. |
|---|
| 443 | if ObjId != 3: |
|---|
| 444 | cell[ObjId+1] = value |
|---|
| 445 | Obj.SetValue("%.5f"%(cell[ObjId+1])) |
|---|
| 446 | else: |
|---|
| 447 | cell[5] = value |
|---|
| 448 | Obj.SetValue("%.3f"%(cell[5])) |
|---|
| 449 | elif laue in ['2/m'+'c']: |
|---|
| 450 | cell[5] = cell[6] = 90. |
|---|
| 451 | if ObjId != 3: |
|---|
| 452 | cell[ObjId+1] = value |
|---|
| 453 | Obj.SetValue("%.5f"%(cell[ObjId+1])) |
|---|
| 454 | else: |
|---|
| 455 | cell[6] = value |
|---|
| 456 | Obj.SetValue("%.3f"%(cell[6])) |
|---|
| 457 | else: |
|---|
| 458 | cell[ObjId+1] = value |
|---|
| 459 | if ObjId < 3: |
|---|
| 460 | Obj.SetValue("%.5f"%(cell[1+ObjId])) |
|---|
| 461 | else: |
|---|
| 462 | Obj.SetValue("%.3f"%(cell[1+ObjId])) |
|---|
| 463 | cell[7] = G2lat.calc_V(G2lat.cell2A(cell[1:7])) |
|---|
| 464 | volVal.SetValue("%.3f"%(cell[7])) |
|---|
| 465 | generalData['Cell'] = cell |
|---|
| 466 | dataDisplay.DestroyChildren() #needed to clear away bad cellSizer, etc. |
|---|
| 467 | UpdateGeneral() |
|---|
| 468 | |
|---|
| 469 | cell = generalData['Cell'] |
|---|
| 470 | laue = generalData['SGData']['SGLaue'] |
|---|
| 471 | if laue == '2/m': |
|---|
| 472 | laue += generalData['SGData']['SGUniq'] |
|---|
| 473 | for cellGUI in cellGUIlist: |
|---|
| 474 | if laue in cellGUI[0]: |
|---|
| 475 | useGUI = cellGUI |
|---|
| 476 | cellSizer = wx.FlexGridSizer(2,useGUI[1]+1,5,5) |
|---|
| 477 | cellRef = wx.CheckBox(dataDisplay,-1,label='Refine unit cell:') |
|---|
| 478 | cellSizer.Add(cellRef,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 479 | cellRef.Bind(wx.EVT_CHECKBOX, OnCellRef) |
|---|
| 480 | cellRef.SetValue(cell[0]) |
|---|
| 481 | cellList = [] |
|---|
| 482 | for txt,fmt,ifEdit,Id in useGUI[2]: |
|---|
| 483 | cellSizer.Add(wx.StaticText(dataDisplay,label=txt),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 484 | if ifEdit: #a,b,c,etc. |
|---|
| 485 | cellVal = wx.TextCtrl(dataDisplay,value=(fmt%(cell[Id+1])), |
|---|
| 486 | style=wx.TE_PROCESS_ENTER) |
|---|
| 487 | cellVal.Bind(wx.EVT_TEXT_ENTER,OnCellChange) |
|---|
| 488 | cellVal.Bind(wx.EVT_KILL_FOCUS,OnCellChange) |
|---|
| 489 | cellSizer.Add(cellVal,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 490 | cellList.append(cellVal.GetId()) |
|---|
| 491 | else: #volume |
|---|
| 492 | volVal = wx.TextCtrl(dataDisplay,value=(fmt%(cell[7])),style=wx.TE_READONLY) |
|---|
| 493 | volVal.SetBackgroundColour(VERY_LIGHT_GREY) |
|---|
| 494 | cellSizer.Add(volVal,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 495 | return cellSizer |
|---|
| 496 | |
|---|
| 497 | def ElemSizer(): |
|---|
| 498 | |
|---|
| 499 | def OnIsotope(event): |
|---|
| 500 | Obj = event.GetEventObject() |
|---|
| 501 | item = Indx[Obj.GetId()] |
|---|
| 502 | isotope = Obj.GetValue() |
|---|
| 503 | generalData['Isotope'][item] = isotope |
|---|
| 504 | indx = generalData['AtomTypes'].index(item) |
|---|
| 505 | data['General']['AtomMass'][indx] = generalData['Isotopes'][item][isotope][0] |
|---|
| 506 | dataDisplay.DestroyChildren() #needed to clear away bad cellSizer, etc. |
|---|
| 507 | UpdateGeneral() |
|---|
| 508 | |
|---|
| 509 | elemSizer = wx.FlexGridSizer(8,len(generalData['AtomTypes'])+1,1,1) |
|---|
| 510 | elemSizer.Add(wx.StaticText(dataDisplay,label=' Elements'),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 511 | for elem in generalData['AtomTypes']: |
|---|
| 512 | typTxt = wx.TextCtrl(dataDisplay,value=elem,style=wx.TE_READONLY) |
|---|
| 513 | typTxt.SetBackgroundColour(VERY_LIGHT_GREY) |
|---|
| 514 | elemSizer.Add(typTxt,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 515 | elemSizer.Add(wx.StaticText(dataDisplay,label=' Isotope'),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 516 | for elem in generalData['AtomTypes']: |
|---|
| 517 | choices = generalData['Isotopes'][elem].keys() |
|---|
| 518 | if elem not in generalData['Isotope']: |
|---|
| 519 | generalData['Isotope'][elem] = 'Nat. Abund.' |
|---|
| 520 | isoSel = wx.ComboBox(dataDisplay,-1,value=generalData['Isotope'][elem],choices=choices, |
|---|
| 521 | style=wx.CB_READONLY|wx.CB_DROPDOWN) |
|---|
| 522 | isoSel.Bind(wx.EVT_COMBOBOX,OnIsotope) |
|---|
| 523 | Indx[isoSel.GetId()] = elem |
|---|
| 524 | elemSizer.Add(isoSel,1,wx.ALIGN_CENTER_VERTICAL|wx.EXPAND) |
|---|
| 525 | elemSizer.Add(wx.StaticText(dataDisplay,label=' No. per cell'),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 526 | for elem in generalData['AtomTypes']: |
|---|
| 527 | numbTxt = wx.TextCtrl(dataDisplay,value='%.1f'%(generalData['NoAtoms'][elem]), |
|---|
| 528 | style=wx.TE_READONLY) |
|---|
| 529 | numbTxt.SetBackgroundColour(VERY_LIGHT_GREY) |
|---|
| 530 | elemSizer.Add(numbTxt,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 531 | elemSizer.Add(wx.StaticText(dataDisplay,label=' Atom weight'),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 532 | for wt in generalData['AtomMass']: |
|---|
| 533 | wtTxt = wx.TextCtrl(dataDisplay,value='%.3f'%(wt),style=wx.TE_READONLY) |
|---|
| 534 | wtTxt.SetBackgroundColour(VERY_LIGHT_GREY) |
|---|
| 535 | elemSizer.Add(wtTxt,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 536 | elemSizer.Add(wx.StaticText(dataDisplay,label=' Bond radii'),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 537 | for rad in generalData['BondRadii']: |
|---|
| 538 | bondRadii = wx.TextCtrl(dataDisplay,value='%.2f'%(rad),style=wx.TE_READONLY) |
|---|
| 539 | bondRadii.SetBackgroundColour(VERY_LIGHT_GREY) |
|---|
| 540 | elemSizer.Add(bondRadii,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 541 | elemSizer.Add(wx.StaticText(dataDisplay,label=' Angle radii'),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 542 | for rad in generalData['AngleRadii']: |
|---|
| 543 | elemTxt = wx.TextCtrl(dataDisplay,value='%.2f'%(rad),style=wx.TE_READONLY) |
|---|
| 544 | elemTxt.SetBackgroundColour(VERY_LIGHT_GREY) |
|---|
| 545 | elemSizer.Add(elemTxt,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 546 | elemSizer.Add(wx.StaticText(dataDisplay,label=' van der Waals radii'),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 547 | for rad in generalData['vdWRadii']: |
|---|
| 548 | elemTxt = wx.TextCtrl(dataDisplay,value='%.2f'%(rad),style=wx.TE_READONLY) |
|---|
| 549 | elemTxt.SetBackgroundColour(VERY_LIGHT_GREY) |
|---|
| 550 | elemSizer.Add(elemTxt,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 551 | elemSizer.Add(wx.StaticText(dataDisplay,label=' Default color'),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 552 | for R,G,B in generalData['Color']: |
|---|
| 553 | colorTxt = wx.TextCtrl(dataDisplay,value='',style=wx.TE_READONLY) |
|---|
| 554 | colorTxt.SetBackgroundColour(wx.Colour(R,G,B)) |
|---|
| 555 | elemSizer.Add(colorTxt,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 556 | return elemSizer |
|---|
| 557 | |
|---|
| 558 | def DenSizer(): |
|---|
| 559 | mass = 0. |
|---|
| 560 | for i,elem in enumerate(generalData['AtomTypes']): |
|---|
| 561 | mass += generalData['NoAtoms'][elem]*generalData['AtomMass'][i] |
|---|
| 562 | denSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 563 | denSizer.Add(wx.StaticText(dataDisplay,-1,' Density: '),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 564 | Volume = generalData['Cell'][7] |
|---|
| 565 | density = mass/(0.6022137*Volume) |
|---|
| 566 | denTxt = wx.TextCtrl(dataDisplay,-1,'%.3f'%(density),style=wx.TE_READONLY) |
|---|
| 567 | denTxt.SetBackgroundColour(VERY_LIGHT_GREY) |
|---|
| 568 | denSizer.Add(denTxt,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 569 | if generalData['Type'] == 'macromolecular' and mass > 0.0: |
|---|
| 570 | denSizer.Add(wx.StaticText(dataDisplay,-1,' Matthews coeff.: '), |
|---|
| 571 | 0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 572 | mattTxt = wx.TextCtrl(dataDisplay,-1,'%.3f'%(Volume/mass),style=wx.TE_READONLY) |
|---|
| 573 | mattTxt.SetBackgroundColour(VERY_LIGHT_GREY) |
|---|
| 574 | denSizer.Add(mattTxt,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 575 | return denSizer |
|---|
| 576 | |
|---|
| 577 | def PawlSizer(): |
|---|
| 578 | |
|---|
| 579 | def OnPawleyVal(event): |
|---|
| 580 | try: |
|---|
| 581 | dmin = float(pawlVal.GetValue()) |
|---|
| 582 | if 0.25 <= dmin <= 20.: |
|---|
| 583 | generalData['Pawley dmin'] = dmin |
|---|
| 584 | except ValueError: |
|---|
| 585 | pass |
|---|
| 586 | pawlVal.SetValue("%.3f"%(generalData['Pawley dmin'])) #reset in case of error |
|---|
| 587 | |
|---|
| 588 | pawlSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 589 | pawlSizer.Add(wx.StaticText(dataDisplay,label=' Pawley dmin: '),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 590 | pawlVal = wx.TextCtrl(dataDisplay,value='%.3f'%(generalData['Pawley dmin']),style=wx.TE_PROCESS_ENTER) |
|---|
| 591 | pawlVal.Bind(wx.EVT_TEXT_ENTER,OnPawleyVal) |
|---|
| 592 | pawlVal.Bind(wx.EVT_KILL_FOCUS,OnPawleyVal) |
|---|
| 593 | pawlSizer.Add(pawlVal,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 594 | return pawlSizer |
|---|
| 595 | |
|---|
| 596 | def MapSizer(): |
|---|
| 597 | |
|---|
| 598 | def OnMapType(event): |
|---|
| 599 | Map['MapType'] = mapType.GetValue() |
|---|
| 600 | |
|---|
| 601 | def OnRefList(event): |
|---|
| 602 | Map['RefList'] = refList.GetValue() |
|---|
| 603 | |
|---|
| 604 | def OnResVal(event): |
|---|
| 605 | try: |
|---|
| 606 | res = float(mapRes.GetValue()) |
|---|
| 607 | if 0.25 <= res <= 20.: |
|---|
| 608 | Map['Resolution'] = res |
|---|
| 609 | except ValueError: |
|---|
| 610 | pass |
|---|
| 611 | mapRes.SetValue("%.1f"%(Map['Resolution'])) #reset in case of error |
|---|
| 612 | |
|---|
| 613 | mapTypes = ['Fobs','Fcalc','delt-F','2*Fo-Fc','Patterson'] |
|---|
| 614 | refList = data['Histograms'].keys() |
|---|
| 615 | if generalData['Type'] == 'Pawley': |
|---|
| 616 | mapTypes = ['Patterson',] |
|---|
| 617 | Map['MapType'] = 'Patterson' |
|---|
| 618 | mapSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 619 | mapSizer.Add(wx.StaticText(dataDisplay,label=' Fourier map controls: Map type: '),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 620 | mapType = wx.ComboBox(dataDisplay,-1,value=Map['MapType'],choices=mapTypes, |
|---|
| 621 | style=wx.CB_READONLY|wx.CB_DROPDOWN) |
|---|
| 622 | mapType.Bind(wx.EVT_COMBOBOX,OnMapType) |
|---|
| 623 | mapSizer.Add(mapType,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 624 | mapSizer.Add(wx.StaticText(dataDisplay,label=' Reflection set from: '),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 625 | refList = wx.ComboBox(dataDisplay,-1,value=Map['RefList'],choices=refList, |
|---|
| 626 | style=wx.CB_READONLY|wx.CB_DROPDOWN) |
|---|
| 627 | refList.Bind(wx.EVT_COMBOBOX,OnRefList) |
|---|
| 628 | mapSizer.Add(refList,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 629 | mapSizer.Add(wx.StaticText(dataDisplay,label=' Resolution: '),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 630 | mapRes = wx.TextCtrl(dataDisplay,value='%.1f'%(Map['Resolution']),style=wx.TE_PROCESS_ENTER) |
|---|
| 631 | mapRes.Bind(wx.EVT_TEXT_ENTER,OnResVal) |
|---|
| 632 | mapRes.Bind(wx.EVT_KILL_FOCUS,OnResVal) |
|---|
| 633 | mapSizer.Add(mapRes,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 634 | return mapSizer |
|---|
| 635 | |
|---|
| 636 | General.DestroyChildren() |
|---|
| 637 | dataDisplay = wx.Panel(General) |
|---|
| 638 | mainSizer = wx.BoxSizer(wx.VERTICAL) |
|---|
| 639 | mainSizer.Add((5,5),0) |
|---|
| 640 | mainSizer.Add(NameSizer(),0) |
|---|
| 641 | mainSizer.Add((5,5),0) |
|---|
| 642 | mainSizer.Add(CellSizer(),0) |
|---|
| 643 | mainSizer.Add((5,5),0) |
|---|
| 644 | |
|---|
| 645 | Indx = {} |
|---|
| 646 | if len(generalData['AtomTypes']): |
|---|
| 647 | mainSizer.Add(DenSizer()) |
|---|
| 648 | mainSizer.Add((5,5),0) |
|---|
| 649 | mainSizer.Add(ElemSizer()) |
|---|
| 650 | |
|---|
| 651 | elif generalData['Type'] == 'Pawley': |
|---|
| 652 | mainSizer.Add(PawlSizer()) |
|---|
| 653 | |
|---|
| 654 | mainSizer.Add((5,5),0) |
|---|
| 655 | mainSizer.Add(MapSizer()) |
|---|
| 656 | |
|---|
| 657 | dataDisplay.SetSizer(mainSizer) |
|---|
| 658 | Size = mainSizer.Fit(G2frame.dataFrame) |
|---|
| 659 | Size[1] += 26 #compensate for status bar |
|---|
| 660 | dataDisplay.SetSize(Size) |
|---|
| 661 | G2frame.dataFrame.setSizePosLeft(Size) |
|---|
| 662 | |
|---|
| 663 | def FillAtomsGrid(): |
|---|
| 664 | |
|---|
| 665 | G2frame.dataFrame.setSizePosLeft([700,300]) |
|---|
| 666 | generalData = data['General'] |
|---|
| 667 | atomData = data['Atoms'] |
|---|
| 668 | Items = [G2gd.wxID_ATOMSEDITINSERT, G2gd.wxID_ATOMSEDITDELETE, G2gd.wxID_ATOMSREFINE, |
|---|
| 669 | G2gd.wxID_ATOMSMODIFY, G2gd.wxID_ATOMSTRANSFORM, G2gd.wxID_ATONTESTINSERT] |
|---|
| 670 | if atomData: |
|---|
| 671 | for item in Items: |
|---|
| 672 | G2frame.dataFrame.AtomsMenu.Enable(item,True) |
|---|
| 673 | else: |
|---|
| 674 | for item in Items: |
|---|
| 675 | G2frame.dataFrame.AtomsMenu.Enable(item,False) |
|---|
| 676 | |
|---|
| 677 | AAchoice = ": ,ALA,ARG,ASN,ASP,CYS,GLN,GLU,GLY,HIS,ILE,LEU,LYS,MET,PHE,PRO,SER,THR,TRP,TYR,VAL,MSE,HOH,UNK" |
|---|
| 678 | Types = [wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,wg.GRID_VALUE_CHOICE+": ,X,XU,U,F,FX,FXU,FU",]+ \ |
|---|
| 679 | 3*[wg.GRID_VALUE_FLOAT+':10,5',]+[wg.GRID_VALUE_FLOAT+':10,4', #x,y,z,frac |
|---|
| 680 | wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,wg.GRID_VALUE_CHOICE+":I,A",] |
|---|
| 681 | Types += 7*[wg.GRID_VALUE_FLOAT+':10,5',] |
|---|
| 682 | colLabels = ['Name','Type','refine','x','y','z','frac','site sym','mult','I/A','Uiso','U11','U22','U33','U12','U13','U23'] |
|---|
| 683 | if generalData['Type'] == 'magnetic': |
|---|
| 684 | colLabels += ['Mx','My','Mz'] |
|---|
| 685 | Types[2] = wg.GRID_VALUE_CHOICE+": ,X,XU,U,M,MX,MXU,MU,F,FX,FXU,FU,FM,FMX,FMU," |
|---|
| 686 | Types += 3*[wg.GRID_VALUE_FLOAT+':10,4',] |
|---|
| 687 | elif generalData['Type'] == 'macromolecular': |
|---|
| 688 | colLabels = ['res no','residue','chain'] + colLabels |
|---|
| 689 | Types = [wg.GRID_VALUE_STRING, |
|---|
| 690 | wg.GRID_VALUE_CHOICE+AAchoice, |
|---|
| 691 | wg.GRID_VALUE_STRING] + Types |
|---|
| 692 | elif generalData['Type'] == 'modulated': |
|---|
| 693 | Types += [] |
|---|
| 694 | colLabels += [] |
|---|
| 695 | |
|---|
| 696 | def RefreshAtomGrid(event): |
|---|
| 697 | |
|---|
| 698 | r,c = event.GetRow(),event.GetCol() |
|---|
| 699 | if r < 0 and c < 0: |
|---|
| 700 | for row in range(Atoms.GetNumberRows()): |
|---|
| 701 | Atoms.SelectRow(row,True) |
|---|
| 702 | if r < 0: #double click on col label! Change all atoms! |
|---|
| 703 | sel = -1 |
|---|
| 704 | noSkip = True |
|---|
| 705 | if Atoms.GetColLabelValue(c) == 'refine': |
|---|
| 706 | Type = generalData['Type'] |
|---|
| 707 | if Type in ['nuclear','macromolecular']: |
|---|
| 708 | choice = ['F - site fraction','X - coordinates','U - thermal parameters'] |
|---|
| 709 | elif Type in ['magnetic',]: |
|---|
| 710 | choice = ['F - site fraction','X - coordinates','U - thermal parameters','M - magnetic moment'] |
|---|
| 711 | dlg = wx.MultiChoiceDialog(G2frame,'Select','Refinement controls',choice) |
|---|
| 712 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 713 | sel = dlg.GetSelections() |
|---|
| 714 | parms = '' |
|---|
| 715 | for x in sel: |
|---|
| 716 | parms += choice[x][0] |
|---|
| 717 | dlg.Destroy() |
|---|
| 718 | elif Atoms.GetColLabelValue(c) == 'I/A': |
|---|
| 719 | choice = ['Isotropic','Anisotropic'] |
|---|
| 720 | dlg = wx.SingleChoiceDialog(G2frame,'Select','Thermal Motion',choice) |
|---|
| 721 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 722 | sel = dlg.GetSelection() |
|---|
| 723 | parms = choice[sel][0] |
|---|
| 724 | dlg.Destroy() |
|---|
| 725 | elif Atoms.GetColLabelValue(c) == 'Type': |
|---|
| 726 | choice = generalData['AtomTypes'] |
|---|
| 727 | dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom types',choice) |
|---|
| 728 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 729 | sel = dlg.GetSelection() |
|---|
| 730 | parms = choice[sel] |
|---|
| 731 | noSkip = False |
|---|
| 732 | Atoms.ClearSelection() |
|---|
| 733 | for row in range(Atoms.GetNumberRows()): |
|---|
| 734 | if parms == atomData[row][c]: |
|---|
| 735 | Atoms.SelectRow(row,True) |
|---|
| 736 | elif Atoms.GetColLabelValue(c) == 'residue': |
|---|
| 737 | choice = [] |
|---|
| 738 | for r in range(Atoms.GetNumberRows()): |
|---|
| 739 | if str(atomData[r][c]) not in choice: |
|---|
| 740 | choice.append(str(atomData[r][c])) |
|---|
| 741 | choice.sort() |
|---|
| 742 | dlg = wx.SingleChoiceDialog(G2frame,'Select','Residue',choice) |
|---|
| 743 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 744 | sel = dlg.GetSelection() |
|---|
| 745 | parms = choice[sel] |
|---|
| 746 | noSkip = False |
|---|
| 747 | Atoms.ClearSelection() |
|---|
| 748 | for row in range(Atoms.GetNumberRows()): |
|---|
| 749 | if parms == atomData[row][c]: |
|---|
| 750 | Atoms.SelectRow(row,True) |
|---|
| 751 | elif Atoms.GetColLabelValue(c) == 'res no': |
|---|
| 752 | choice = [] |
|---|
| 753 | for r in range(Atoms.GetNumberRows()): |
|---|
| 754 | if str(atomData[r][c]) not in choice: |
|---|
| 755 | choice.append(str(atomData[r][c])) |
|---|
| 756 | dlg = wx.SingleChoiceDialog(G2frame,'Select','Residue no.',choice) |
|---|
| 757 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 758 | sel = dlg.GetSelection() |
|---|
| 759 | parms = choice[sel] |
|---|
| 760 | noSkip = False |
|---|
| 761 | Atoms.ClearSelection() |
|---|
| 762 | for row in range(Atoms.GetNumberRows()): |
|---|
| 763 | if int(parms) == atomData[row][c]: |
|---|
| 764 | Atoms.SelectRow(row,True) |
|---|
| 765 | elif Atoms.GetColLabelValue(c) == 'chain': |
|---|
| 766 | choice = [] |
|---|
| 767 | for r in range(Atoms.GetNumberRows()): |
|---|
| 768 | if atomData[r][c] not in choice: |
|---|
| 769 | choice.append(atomData[r][c]) |
|---|
| 770 | dlg = wx.SingleChoiceDialog(G2frame,'Select','Chain',choice) |
|---|
| 771 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 772 | sel = dlg.GetSelection() |
|---|
| 773 | parms = choice[sel] |
|---|
| 774 | noSkip = False |
|---|
| 775 | Atoms.ClearSelection() |
|---|
| 776 | for row in range(Atoms.GetNumberRows()): |
|---|
| 777 | if parms == atomData[row][c]: |
|---|
| 778 | Atoms.SelectRow(row,True) |
|---|
| 779 | dlg.Destroy() |
|---|
| 780 | elif Atoms.GetColLabelValue(c) == 'Uiso': #this needs to ask for value |
|---|
| 781 | pass #& then change all 'I' atoms |
|---|
| 782 | if sel >= 0 and noSkip: |
|---|
| 783 | ui = colLabels.index('U11') |
|---|
| 784 | us = colLabels.index('Uiso') |
|---|
| 785 | ss = colLabels.index('site sym') |
|---|
| 786 | for r in range(Atoms.GetNumberRows()): |
|---|
| 787 | ID = atomData[r][-1] |
|---|
| 788 | if parms != atomData[r][c] and Atoms.GetColLabelValue(c) == 'I/A': |
|---|
| 789 | if parms == 'A': #'I' --> 'A' |
|---|
| 790 | Uiso = float(Atoms.GetCellValue(r,us)) |
|---|
| 791 | sytsym = atomData[r][ss] |
|---|
| 792 | CSI = G2spc.GetCSuinel(sytsym) |
|---|
| 793 | atomData[r][ui:ui+6] = Uiso*np.array(CSI[3]) |
|---|
| 794 | atomData[r][us] = 0.0 |
|---|
| 795 | Atoms.SetCellStyle(r,us,VERY_LIGHT_GREY,True) |
|---|
| 796 | for i in range(6): |
|---|
| 797 | ci = ui+i |
|---|
| 798 | Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True) |
|---|
| 799 | if CSI[2][i]: |
|---|
| 800 | Atoms.SetCellStyle(r,ci,WHITE,False) |
|---|
| 801 | else: #'A' --> 'I' |
|---|
| 802 | Uij = atomData[r][ui:ui+6] |
|---|
| 803 | Uiso = (Uij[0]+Uij[1]+Uij[2])/3.0 |
|---|
| 804 | atomData[r][us] = Uiso |
|---|
| 805 | Atoms.SetCellStyle(r,us,WHITE,False) |
|---|
| 806 | for i in range(6): |
|---|
| 807 | ci = ui+i |
|---|
| 808 | atomData[r][ci] = 0.0 |
|---|
| 809 | Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True) |
|---|
| 810 | atomData[r][c] = parms |
|---|
| 811 | if 'Atoms' in data['Drawing']: |
|---|
| 812 | DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID) |
|---|
| 813 | FillAtomsGrid() |
|---|
| 814 | |
|---|
| 815 | def ChangeAtomCell(event): |
|---|
| 816 | |
|---|
| 817 | def chkUij(Uij,CSI): #needs to do something!!! |
|---|
| 818 | return Uij |
|---|
| 819 | |
|---|
| 820 | r,c = event.GetRow(),event.GetCol() |
|---|
| 821 | if r >= 0 and c >= 0: |
|---|
| 822 | ID = atomData[r][-1] |
|---|
| 823 | if Atoms.GetColLabelValue(c) in ['x','y','z']: |
|---|
| 824 | ci = colLabels.index('x') |
|---|
| 825 | XYZ = atomData[r][ci:ci+3] |
|---|
| 826 | if None in XYZ: |
|---|
| 827 | XYZ = [0,0,0] |
|---|
| 828 | SScol = colLabels.index('site sym') |
|---|
| 829 | Mulcol = colLabels.index('mult') |
|---|
| 830 | E,SGData = G2spc.SpcGroup(generalData['SGData']['SpGrp']) |
|---|
| 831 | Sytsym,Mult = G2spc.SytSym(XYZ,SGData) |
|---|
| 832 | atomData[r][SScol] = Sytsym |
|---|
| 833 | atomData[r][Mulcol] = Mult |
|---|
| 834 | if atomData[r][colLabels.index('I/A')] == 'A': |
|---|
| 835 | ui = colLabels.index('U11') |
|---|
| 836 | CSI = G2spc.GetCSuinel(Sytsym) |
|---|
| 837 | atomData[r][ui:ui+6] = chkUij(atomData[r][ui:ui+6],Sytsym) |
|---|
| 838 | for i in range(6): |
|---|
| 839 | ci = i+ui |
|---|
| 840 | Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True) |
|---|
| 841 | if CSI[2][i]: |
|---|
| 842 | Atoms.SetCellStyle(r,ci,WHITE,False) |
|---|
| 843 | SetupGeneral() |
|---|
| 844 | elif Atoms.GetColLabelValue(c) == 'I/A': #note use of text color to make it vanish! |
|---|
| 845 | if atomData[r][c] == 'I': |
|---|
| 846 | Uij = atomData[r][c+2:c+8] |
|---|
| 847 | atomData[r][c+1] = (Uij[0]+Uij[1]+Uij[2])/3.0 |
|---|
| 848 | Atoms.SetCellStyle(r,c+1,WHITE,False) |
|---|
| 849 | Atoms.SetCellTextColour(r,c+1,BLACK) |
|---|
| 850 | for i in range(6): |
|---|
| 851 | ci = i+colLabels.index('U11') |
|---|
| 852 | Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True) |
|---|
| 853 | Atoms.SetCellTextColour(r,ci,VERY_LIGHT_GREY) |
|---|
| 854 | atomData[r][ci] = 0.0 |
|---|
| 855 | else: |
|---|
| 856 | value = atomData[r][c+1] |
|---|
| 857 | CSI = G2spc.GetCSuinel(atomData[r][colLabels.index('site sym')]) |
|---|
| 858 | atomData[r][c+1] = 0.0 |
|---|
| 859 | Atoms.SetCellStyle(r,c+1,VERY_LIGHT_GREY,True) |
|---|
| 860 | Atoms.SetCellTextColour(r,c+1,VERY_LIGHT_GREY) |
|---|
| 861 | for i in range(6): |
|---|
| 862 | ci = i+colLabels.index('U11') |
|---|
| 863 | atomData[r][ci] = value*CSI[3][i] |
|---|
| 864 | Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True) |
|---|
| 865 | Atoms.SetCellTextColour(r,ci,BLACK) |
|---|
| 866 | if CSI[2][i]: |
|---|
| 867 | Atoms.SetCellStyle(r,ci,WHITE,False) |
|---|
| 868 | elif Atoms.GetColLabelValue(c) in ['U11','U22','U33','U12','U13','U23']: |
|---|
| 869 | value = atomData[r][c] |
|---|
| 870 | CSI = G2spc.GetCSuinel(atomData[r][colLabels.index('site sym')]) |
|---|
| 871 | iUij = CSI[0][c-colLabels.index('U11')] |
|---|
| 872 | for i in range(6): |
|---|
| 873 | if iUij == CSI[0][i]: |
|---|
| 874 | atomData[r][i+colLabels.index('U11')] = value*CSI[1][i] |
|---|
| 875 | if 'Atoms' in data['Drawing']: |
|---|
| 876 | DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID) |
|---|
| 877 | FindBondsDraw() |
|---|
| 878 | |
|---|
| 879 | def AtomTypeSelect(event): |
|---|
| 880 | r,c = event.GetRow(),event.GetCol() |
|---|
| 881 | if Atoms.GetColLabelValue(c) == 'Type': |
|---|
| 882 | PE = G2elemGUI.PickElement(G2frame) |
|---|
| 883 | if PE.ShowModal() == wx.ID_OK: |
|---|
| 884 | atomData[r][c] = PE.Elem.strip() |
|---|
| 885 | name = atomData[r][c] |
|---|
| 886 | if len(name) in [2,4]: |
|---|
| 887 | atomData[r][c-1] = name[:2]+'(%d)'%(r+1) |
|---|
| 888 | else: |
|---|
| 889 | atomData[r][c-1] = name[:1]+'(%d)'%(r+1) |
|---|
| 890 | PE.Destroy() |
|---|
| 891 | SetupGeneral() |
|---|
| 892 | FillAtomsGrid() |
|---|
| 893 | value = Atoms.GetCellValue(r,c) |
|---|
| 894 | atomData[r][c] = value |
|---|
| 895 | ID = atomData[r][-1] |
|---|
| 896 | if 'Atoms' in data['Drawing']: |
|---|
| 897 | DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID) |
|---|
| 898 | else: |
|---|
| 899 | event.Skip() |
|---|
| 900 | |
|---|
| 901 | def RowSelect(event): |
|---|
| 902 | r,c = event.GetRow(),event.GetCol() |
|---|
| 903 | if r < 0 and c < 0: |
|---|
| 904 | if Atoms.IsSelection(): |
|---|
| 905 | Atoms.ClearSelection() |
|---|
| 906 | elif c < 0: #only row clicks |
|---|
| 907 | if event.ControlDown(): |
|---|
| 908 | if r in Atoms.GetSelectedRows(): |
|---|
| 909 | Atoms.DeselectRow(r) |
|---|
| 910 | else: |
|---|
| 911 | Atoms.SelectRow(r,True) |
|---|
| 912 | elif event.ShiftDown(): |
|---|
| 913 | for row in range(r+1): |
|---|
| 914 | Atoms.SelectRow(row,True) |
|---|
| 915 | else: |
|---|
| 916 | Atoms.ClearSelection() |
|---|
| 917 | Atoms.SelectRow(r,True) |
|---|
| 918 | |
|---|
| 919 | def ChangeSelection(event): |
|---|
| 920 | r,c = event.GetRow(),event.GetCol() |
|---|
| 921 | if r < 0 and c < 0: |
|---|
| 922 | Atoms.ClearSelection() |
|---|
| 923 | if c < 0: |
|---|
| 924 | if r in Atoms.GetSelectedRows(): |
|---|
| 925 | Atoms.DeselectRow(r) |
|---|
| 926 | else: |
|---|
| 927 | Atoms.SelectRow(r,True) |
|---|
| 928 | if r < 0: |
|---|
| 929 | if c in Atoms.GetSelectedCols(): |
|---|
| 930 | Atoms.DeselectCol(c) |
|---|
| 931 | else: |
|---|
| 932 | Atoms.SelectCol(c,True) |
|---|
| 933 | |
|---|
| 934 | SGData = data['General']['SGData'] |
|---|
| 935 | if SGData['SGPolax']: |
|---|
| 936 | G2frame.dataFrame.SetStatusText('Warning: The location of the origin is arbitrary in '+SGData['SGPolax']) |
|---|
| 937 | table = [] |
|---|
| 938 | rowLabels = [] |
|---|
| 939 | for i,atom in enumerate(atomData): |
|---|
| 940 | table.append(atom) |
|---|
| 941 | rowLabels.append(str(i)) |
|---|
| 942 | atomTable = G2gd.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types) |
|---|
| 943 | Atoms.SetTable(atomTable, True) |
|---|
| 944 | Atoms.Bind(wg.EVT_GRID_CELL_CHANGE, ChangeAtomCell) |
|---|
| 945 | Atoms.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, AtomTypeSelect) |
|---|
| 946 | Atoms.Bind(wg.EVT_GRID_LABEL_LEFT_DCLICK, RefreshAtomGrid) |
|---|
| 947 | Atoms.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, RowSelect) |
|---|
| 948 | Atoms.Bind(wg.EVT_GRID_LABEL_RIGHT_CLICK, ChangeSelection) |
|---|
| 949 | Atoms.SetMargins(0,0) |
|---|
| 950 | Atoms.AutoSizeColumns(False) |
|---|
| 951 | colType = colLabels.index('Type') |
|---|
| 952 | colSS = colLabels.index('site sym') |
|---|
| 953 | colIA = colLabels.index('I/A') |
|---|
| 954 | colU11 = colLabels.index('U11') |
|---|
| 955 | colUiso = colLabels.index('Uiso') |
|---|
| 956 | for i in range(colU11-1,colU11+6): |
|---|
| 957 | Atoms.SetColSize(i,50) |
|---|
| 958 | for row in range(Atoms.GetNumberRows()): |
|---|
| 959 | Atoms.SetReadOnly(row,colType,True) |
|---|
| 960 | Atoms.SetReadOnly(row,colSS,True) #site sym |
|---|
| 961 | Atoms.SetReadOnly(row,colSS+1,True) #Mult |
|---|
| 962 | if Atoms.GetCellValue(row,colIA) == 'A': |
|---|
| 963 | CSI = G2spc.GetCSuinel(atomData[row][colLabels.index('site sym')]) |
|---|
| 964 | Atoms.SetCellStyle(row,colUiso,VERY_LIGHT_GREY,True) |
|---|
| 965 | Atoms.SetCellTextColour(row,colUiso,VERY_LIGHT_GREY) |
|---|
| 966 | for i in range(6): |
|---|
| 967 | ci = colU11+i |
|---|
| 968 | Atoms.SetCellTextColour(row,ci,BLACK) |
|---|
| 969 | Atoms.SetCellStyle(row,ci,VERY_LIGHT_GREY,True) |
|---|
| 970 | if CSI[2][i]: |
|---|
| 971 | Atoms.SetCellStyle(row,ci,WHITE,False) |
|---|
| 972 | else: |
|---|
| 973 | Atoms.SetCellStyle(row,colUiso,WHITE,False) |
|---|
| 974 | Atoms.SetCellTextColour(row,colUiso,BLACK) |
|---|
| 975 | for i in range(6): |
|---|
| 976 | ci = colU11+i |
|---|
| 977 | Atoms.SetCellStyle(row,ci,VERY_LIGHT_GREY,True) |
|---|
| 978 | Atoms.SetCellTextColour(row,ci,VERY_LIGHT_GREY) |
|---|
| 979 | |
|---|
| 980 | def OnAtomAdd(event): |
|---|
| 981 | AtomAdd(0,0,0) |
|---|
| 982 | FillAtomsGrid() |
|---|
| 983 | event.StopPropagation() |
|---|
| 984 | |
|---|
| 985 | def OnAtomTestAdd(event): |
|---|
| 986 | try: |
|---|
| 987 | drawData = data['Drawing'] |
|---|
| 988 | x,y,z = drawData['testPos'][0] |
|---|
| 989 | AtomAdd(x,y,z) |
|---|
| 990 | except: |
|---|
| 991 | AtomAdd(0,0,0) |
|---|
| 992 | FillAtomsGrid() |
|---|
| 993 | event.StopPropagation() |
|---|
| 994 | |
|---|
| 995 | def AtomAdd(x,y,z): |
|---|
| 996 | atomData = data['Atoms'] |
|---|
| 997 | generalData = data['General'] |
|---|
| 998 | Ncol = Atoms.GetNumberCols() |
|---|
| 999 | atId = ran.randint(0,sys.maxint) |
|---|
| 1000 | E,SGData = G2spc.SpcGroup(generalData['SGData']['SpGrp']) |
|---|
| 1001 | Sytsym,Mult = G2spc.SytSym([x,y,z],SGData) |
|---|
| 1002 | if generalData['Type'] == 'macromolecular': |
|---|
| 1003 | atomData.append([0,'UNK','','UNK','H','',x,y,z,1,Sytsym,Mult,'I',0.10,0,0,0,0,0,0,atId]) |
|---|
| 1004 | elif generalData['Type'] == 'nuclear': |
|---|
| 1005 | atomData.append(['UNK','H','',x,y,z,1,Sytsym,Mult,'I',0.01,0,0,0,0,0,0,atId]) |
|---|
| 1006 | elif generalData['Type'] == 'magnetic': |
|---|
| 1007 | atomData.append(['UNK','H','',x,y,z,1,Sytsym,Mult,0,'I',0.01,0,0,0,0,0,0,0,0,0,atId]) |
|---|
| 1008 | SetupGeneral() |
|---|
| 1009 | if 'Atoms' in data['Drawing']: |
|---|
| 1010 | DrawAtomAdd(data['Drawing'],atomData[-1]) |
|---|
| 1011 | G2plt.PlotStructure(G2frame,data) |
|---|
| 1012 | |
|---|
| 1013 | def OnAtomInsert(event): |
|---|
| 1014 | AtomInsert(0,0,0) |
|---|
| 1015 | FillAtomsGrid() |
|---|
| 1016 | event.StopPropagation() |
|---|
| 1017 | |
|---|
| 1018 | def OnAtomTestInsert(event): |
|---|
| 1019 | if 'Drawing' in data: |
|---|
| 1020 | drawData = data['Drawing'] |
|---|
| 1021 | x,y,z = drawData['testPos'][0] |
|---|
| 1022 | AtomAdd(x,y,z) |
|---|
| 1023 | FillAtomsGrid() |
|---|
| 1024 | event.StopPropagation() |
|---|
| 1025 | |
|---|
| 1026 | def AtomInsert(x,y,z): |
|---|
| 1027 | indx = Atoms.GetSelectedRows() |
|---|
| 1028 | if indx: |
|---|
| 1029 | indx = indx[0] |
|---|
| 1030 | atomData = data['Atoms'] |
|---|
| 1031 | generalData = data['General'] |
|---|
| 1032 | Ncol = Atoms.GetNumberCols() |
|---|
| 1033 | E,SGData = G2spc.SpcGroup(generalData['SGData']['SpGrp']) |
|---|
| 1034 | Sytsym,Mult = G2spc.SytSym([0,0,0],SGData) |
|---|
| 1035 | atId = ran.randint(0,sys.maxint) |
|---|
| 1036 | if generalData['Type'] == 'macromolecular': |
|---|
| 1037 | atomData.insert(indx,[0,'UNK','','UNK','UNK','',x,y,z,1,Sytsym,Mult,'I',0.10,0,0,0,0,0,0,atId]) |
|---|
| 1038 | elif generalData['Type'] == 'nuclear': |
|---|
| 1039 | atomData.insert(indx,['UNK','UNK','',x,y,z,1,Sytsym,Mult,'I',0.01,0,0,0,0,0,0,atId]) |
|---|
| 1040 | elif generalData['Type'] == 'magnetic': |
|---|
| 1041 | atomData.insert(indx,['UNK','UNK','',x,y,z,1,Sytsym,Mult,0,'I',0.01,0,0,0,0,0,0,0,0,0,atId]) |
|---|
| 1042 | SetupGeneral() |
|---|
| 1043 | |
|---|
| 1044 | def AtomDelete(event): |
|---|
| 1045 | indx = Atoms.GetSelectedRows() |
|---|
| 1046 | IDs = [] |
|---|
| 1047 | if indx: |
|---|
| 1048 | atomData = data['Atoms'] |
|---|
| 1049 | indx.reverse() |
|---|
| 1050 | for ind in indx: |
|---|
| 1051 | atom = atomData[ind] |
|---|
| 1052 | IDs.append(atom[-1]) |
|---|
| 1053 | del atomData[ind] |
|---|
| 1054 | if 'Atoms' in data['Drawing']: |
|---|
| 1055 | DrawAtomsDeleteByIDs(IDs) |
|---|
| 1056 | FillAtomsGrid() |
|---|
| 1057 | G2plt.PlotStructure(G2frame,data) |
|---|
| 1058 | event.StopPropagation() |
|---|
| 1059 | |
|---|
| 1060 | def AtomRefine(event): |
|---|
| 1061 | colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())] |
|---|
| 1062 | c = colLabels.index('refine') |
|---|
| 1063 | indx = Atoms.GetSelectedRows() |
|---|
| 1064 | if indx: |
|---|
| 1065 | atomData = data['Atoms'] |
|---|
| 1066 | generalData = data['General'] |
|---|
| 1067 | Type = generalData['Type'] |
|---|
| 1068 | if Type in ['nuclear','macromolecular']: |
|---|
| 1069 | choice = ['F - site fraction','X - coordinates','U - thermal parameters'] |
|---|
| 1070 | elif Type == 'magnetic': |
|---|
| 1071 | choice = ['F - site fraction','X - coordinates','U - thermal parameters','M - magnetic moment'] |
|---|
| 1072 | dlg = wx.MultiChoiceDialog(G2frame,'Select','Refinement controls',choice) |
|---|
| 1073 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1074 | sel = dlg.GetSelections() |
|---|
| 1075 | parms = '' |
|---|
| 1076 | for x in sel: |
|---|
| 1077 | parms += choice[x][0] |
|---|
| 1078 | for r in indx: |
|---|
| 1079 | atomData[r][c] = parms |
|---|
| 1080 | Atoms.ForceRefresh() |
|---|
| 1081 | dlg.Destroy() |
|---|
| 1082 | |
|---|
| 1083 | def AtomModify(event): #intent to implement global modifications (+,-,*,/, etc.)? |
|---|
| 1084 | indx = Atoms.GetSelectedRows() |
|---|
| 1085 | if indx: |
|---|
| 1086 | atomData = data['Atoms'] |
|---|
| 1087 | generalData = data['General'] |
|---|
| 1088 | |
|---|
| 1089 | def AtomTransform(event): |
|---|
| 1090 | indx = Atoms.GetSelectedRows() |
|---|
| 1091 | if indx: |
|---|
| 1092 | generalData = data['General'] |
|---|
| 1093 | colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())] |
|---|
| 1094 | cx = colLabels.index('x') |
|---|
| 1095 | cuia = colLabels.index('I/A') |
|---|
| 1096 | cuij = colLabels.index('U11') |
|---|
| 1097 | css = colLabels.index('site sym') |
|---|
| 1098 | atomData = data['Atoms'] |
|---|
| 1099 | generalData = data['General'] |
|---|
| 1100 | SGData = generalData['SGData'] |
|---|
| 1101 | dlg = SymOpDialog(G2frame,SGData,True) |
|---|
| 1102 | try: |
|---|
| 1103 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1104 | Inv,Cent,Opr,Cell,New = dlg.GetSelection() |
|---|
| 1105 | Cell = np.array(Cell) |
|---|
| 1106 | cent = SGData['SGCen'][Cent] |
|---|
| 1107 | M,T = SGData['SGOps'][Opr] |
|---|
| 1108 | for ind in indx: |
|---|
| 1109 | XYZ = np.array(atomData[ind][cx:cx+3]) |
|---|
| 1110 | XYZ = np.inner(M,XYZ)+T |
|---|
| 1111 | if Inv: |
|---|
| 1112 | XYZ = -XYZ |
|---|
| 1113 | XYZ = XYZ+cent+Cell |
|---|
| 1114 | if New: |
|---|
| 1115 | atom = copy.copy(atomData[ind]) |
|---|
| 1116 | else: |
|---|
| 1117 | atom = atomData[ind] |
|---|
| 1118 | atom[cx:cx+3] = XYZ |
|---|
| 1119 | atom[css:css+2] = G2spc.SytSym(XYZ,SGData) |
|---|
| 1120 | if atom[cuia] == 'A': |
|---|
| 1121 | Uij = atom[cuij:cuij+6] |
|---|
| 1122 | U = G2spc.Uij2U(Uij) |
|---|
| 1123 | U = np.inner(np.inner(M,U),M) |
|---|
| 1124 | Uij = G2spc.U2Uij(U) |
|---|
| 1125 | atom[cuij:cuij+6] = Uij |
|---|
| 1126 | if New: |
|---|
| 1127 | atomData.append(atom) |
|---|
| 1128 | finally: |
|---|
| 1129 | dlg.Destroy() |
|---|
| 1130 | Atoms.ClearSelection() |
|---|
| 1131 | if New: |
|---|
| 1132 | FillAtomsGrid() |
|---|
| 1133 | else: |
|---|
| 1134 | Atoms.ForceRefresh() |
|---|
| 1135 | |
|---|
| 1136 | def OnDistAngle(event): |
|---|
| 1137 | indx = Atoms.GetSelectedRows() |
|---|
| 1138 | Oxyz = [] |
|---|
| 1139 | xyz = [] |
|---|
| 1140 | DisAglData = {} |
|---|
| 1141 | DisAglCtls = {} |
|---|
| 1142 | if indx: |
|---|
| 1143 | generalData = data['General'] |
|---|
| 1144 | DisAglData['OrigIndx'] = indx |
|---|
| 1145 | if 'DisAglCtls' in generalData: |
|---|
| 1146 | DisAglCtls = generalData['DisAglCtls'] |
|---|
| 1147 | dlg = DisAglDialog(G2frame,DisAglCtls,generalData) |
|---|
| 1148 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1149 | DisAglCtls = dlg.GetData() |
|---|
| 1150 | dlg.Destroy() |
|---|
| 1151 | generalData['DisAglCtls'] = DisAglCtls |
|---|
| 1152 | atomData = data['Atoms'] |
|---|
| 1153 | colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())] |
|---|
| 1154 | cx = colLabels.index('x') |
|---|
| 1155 | cn = colLabels.index('Name') |
|---|
| 1156 | for i,atom in enumerate(atomData): |
|---|
| 1157 | xyz.append([i,]+atom[cn:cn+2]+atom[cx:cx+3]) |
|---|
| 1158 | if i in indx: |
|---|
| 1159 | Oxyz.append([i,]+atom[cn:cn+2]+atom[cx:cx+3]) |
|---|
| 1160 | DisAglData['OrigAtoms'] = Oxyz |
|---|
| 1161 | DisAglData['TargAtoms'] = xyz |
|---|
| 1162 | generalData = data['General'] |
|---|
| 1163 | DisAglData['SGData'] = generalData['SGData'] |
|---|
| 1164 | DisAglData['Cell'] = generalData['Cell'][1:] #+ volume |
|---|
| 1165 | if 'pId' in data: |
|---|
| 1166 | DisAglData['pId'] = data['pId'] |
|---|
| 1167 | DisAglData['covData'] = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.root, 'Covariance')) |
|---|
| 1168 | G2str.DistAngle(DisAglCtls,DisAglData) |
|---|
| 1169 | |
|---|
| 1170 | #Structure drawing GUI stuff |
|---|
| 1171 | |
|---|
| 1172 | def SetupDrawingData(): |
|---|
| 1173 | generalData = data['General'] |
|---|
| 1174 | atomData = data['Atoms'] |
|---|
| 1175 | AA3letter = ['ALA','ARG','ASN','ASP','CYS','GLN','GLU','GLY','HIS','ILE', |
|---|
| 1176 | 'LEU','LYS','MET','PHE','PRO','SER','THR','TRP','TYR','VAL','MSE','HOH','WAT','UNK'] |
|---|
| 1177 | AA1letter = ['A','R','N','D','C','Q','E','G','H','I', |
|---|
| 1178 | 'L','K','M','F','P','S','T','W','Y','V','M',' ',' ',' '] |
|---|
| 1179 | defaultDrawing = {'viewPoint':[[0.5,0.5,0.5],[]],'showHydrogen':True,'backColor':[0,0,0],'depthFog':False, |
|---|
| 1180 | 'Zclip':50.0,'cameraPos':50.,'radiusFactor':0.85, |
|---|
| 1181 | 'bondRadius':0.1,'ballScale':0.33,'vdwScale':0.67,'ellipseProb':50,'sizeH':0.50, |
|---|
| 1182 | 'unitCellBox':False,'showABC':True,'selectedAtoms':[], |
|---|
| 1183 | 'Rotation':[0.0,0.0,0.0,[]],'bondList':{},'testPos':[[-.1,-.1,-.1],[0.0,0.0,0.0],[0,0]]} |
|---|
| 1184 | try: |
|---|
| 1185 | drawingData = data['Drawing'] |
|---|
| 1186 | except KeyError: |
|---|
| 1187 | data['Drawing'] = {} |
|---|
| 1188 | drawingData = data['Drawing'] |
|---|
| 1189 | if not drawingData: #fill with defaults if empty |
|---|
| 1190 | drawingData = copy.copy(defaultDrawing) |
|---|
| 1191 | drawingData['Atoms'] = [] |
|---|
| 1192 | cx,ct,cs = [0,0,0] |
|---|
| 1193 | if generalData['Type'] == 'nuclear': |
|---|
| 1194 | cx,ct,cs = [2,1,6] #x, type & style |
|---|
| 1195 | elif generalData['Type'] == 'macromolecular': |
|---|
| 1196 | cx,ct,cs = [5,4,9] #x, type & style |
|---|
| 1197 | elif generalData['Type'] == 'magnetic': |
|---|
| 1198 | cx,ct,cs = [2,1,6] #x, type & style |
|---|
| 1199 | # elif generalData['Type'] == 'modulated': |
|---|
| 1200 | # ????? for future |
|---|
| 1201 | if not drawingData['Atoms']: |
|---|
| 1202 | for atom in atomData: |
|---|
| 1203 | DrawAtomAdd(drawingData,atom) |
|---|
| 1204 | drawingData['atomPtrs'] = [cx,ct,cs] |
|---|
| 1205 | data['Drawing'] = drawingData |
|---|
| 1206 | |
|---|
| 1207 | def MakeDrawAtom(atom,oldatom=None): |
|---|
| 1208 | AA3letter = ['ALA','ARG','ASN','ASP','CYS','GLN','GLU','GLY','HIS','ILE', |
|---|
| 1209 | 'LEU','LYS','MET','PHE','PRO','SER','THR','TRP','TYR','VAL','MSE','HOH','WAT','UNK'] |
|---|
| 1210 | AA1letter = ['A','R','N','D','C','Q','E','G','H','I', |
|---|
| 1211 | 'L','K','M','F','P','S','T','W','Y','V','M',' ',' ',' '] |
|---|
| 1212 | generalData = data['General'] |
|---|
| 1213 | SGData = generalData['SGData'] |
|---|
| 1214 | if generalData['Type'] == 'nuclear': |
|---|
| 1215 | if oldatom: |
|---|
| 1216 | opr = oldatom[5] |
|---|
| 1217 | if atom[9] == 'A': |
|---|
| 1218 | X,U = G2spc.ApplyStringOps(opr,SGData,atom[3:6],atom[11:17]) |
|---|
| 1219 | atomInfo = [atom[:2]+list(X)+oldatom[5:9]+atom[9:11]+list(U)+oldatom[17:]][0] |
|---|
| 1220 | else: |
|---|
| 1221 | X = G2spc.ApplyStringOps(opr,SGData,atom[3:6]) |
|---|
| 1222 | atomInfo = [atom[:2]+list(X)+oldatom[5:9]+atom[9:]+[oldatom[-1]]][0] |
|---|
| 1223 | else: |
|---|
| 1224 | atomInfo = [atom[:2]+atom[3:6]+['1',]+['vdW balls',]+ |
|---|
| 1225 | ['',]+[[255,255,255],]+atom[9:]+[[],[]]][0] |
|---|
| 1226 | ct,cs = [1,8] #type & color |
|---|
| 1227 | elif generalData['Type'] == 'macromolecular': |
|---|
| 1228 | try: |
|---|
| 1229 | oneLetter = AA3letter.index(atom[1]) |
|---|
| 1230 | except ValueError: |
|---|
| 1231 | oneLetter = -1 |
|---|
| 1232 | atomInfo = [[atom[1].strip()+atom[0],]+ |
|---|
| 1233 | [AA1letter[oneLetter]+atom[0],]+atom[2:5]+ |
|---|
| 1234 | atom[6:9]+['1',]+['sticks',]+['',]+[[255,255,255],]+atom[12:]+[[],[]]][0] |
|---|
| 1235 | ct,cs = [4,11] #type & color |
|---|
| 1236 | elif generalData['Type'] == 'magnetic': |
|---|
| 1237 | if oldatom: |
|---|
| 1238 | atomInfo = [atom[:2]+oldatom[3:]][0] |
|---|
| 1239 | else: |
|---|
| 1240 | atomInfo = [atom[:2]+atom[3:6]+['vdW balls',]+['',]+atom[9:]+[[],[]]][0] |
|---|
| 1241 | ct,cs = [1,8] #type & color |
|---|
| 1242 | # elif generalData['Type'] == 'modulated': |
|---|
| 1243 | # ????? for future |
|---|
| 1244 | atNum = generalData['AtomTypes'].index(atom[ct]) |
|---|
| 1245 | atomInfo[cs] = list(generalData['Color'][atNum]) |
|---|
| 1246 | return atomInfo |
|---|
| 1247 | |
|---|
| 1248 | def DrawAtomAdd(drawingData,atom): |
|---|
| 1249 | drawingData['Atoms'].append(MakeDrawAtom(atom)) |
|---|
| 1250 | |
|---|
| 1251 | def DrawAtomsReplaceByID(drawingData,atom,ID): |
|---|
| 1252 | IDs = [ID,] |
|---|
| 1253 | atomData = drawingData['Atoms'] |
|---|
| 1254 | indx = FindAtomIndexByIDs(atomData,IDs) |
|---|
| 1255 | for ind in indx: |
|---|
| 1256 | atomData[ind] = MakeDrawAtom(atom,atomData[ind]) |
|---|
| 1257 | |
|---|
| 1258 | def UpdateDrawAtoms(): |
|---|
| 1259 | generalData = data['General'] |
|---|
| 1260 | SetupDrawingData() |
|---|
| 1261 | drawingData = data['Drawing'] |
|---|
| 1262 | cx,ct,cs = drawingData['atomPtrs'] |
|---|
| 1263 | atomData = drawingData['Atoms'] |
|---|
| 1264 | Types = [wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,]+3*[wg.GRID_VALUE_FLOAT+':10,5',]+ \ |
|---|
| 1265 | [wg.GRID_VALUE_STRING,wg.GRID_VALUE_CHOICE+": ,lines,vdW balls,sticks,balls & sticks,ellipsoids,polyhedra", |
|---|
| 1266 | wg.GRID_VALUE_CHOICE+": ,type,name,number",wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,] |
|---|
| 1267 | styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids','polyhedra'] |
|---|
| 1268 | labelChoice = [' ','type','name','number'] |
|---|
| 1269 | colLabels = ['Name','Type','x','y','z','Sym Op','Style','Label','Color','I/A'] |
|---|
| 1270 | if generalData['Type'] == 'macromolecular': |
|---|
| 1271 | colLabels = ['Residue','1-letter','Chain'] + colLabels |
|---|
| 1272 | Types = 3*[wg.GRID_VALUE_STRING,]+Types |
|---|
| 1273 | Types[8] = wg.GRID_VALUE_CHOICE+": ,lines,vdW balls,sticks,balls & sticks,ellipsoids,backbone,ribbons,schematic" |
|---|
| 1274 | styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids','backbone','ribbons','schematic'] |
|---|
| 1275 | labelChoice = [' ','type','name','number','residue','1-letter','chain'] |
|---|
| 1276 | Types[9] = wg.GRID_VALUE_CHOICE+": ,type,name,number,residue,1-letter,chain" |
|---|
| 1277 | # elif generalData['Type'] == 'modulated': |
|---|
| 1278 | # Types += [] |
|---|
| 1279 | # colLabels += [] |
|---|
| 1280 | |
|---|
| 1281 | def RefreshAtomGrid(event): |
|---|
| 1282 | |
|---|
| 1283 | def SetChoice(name,c,n=0): |
|---|
| 1284 | choice = [] |
|---|
| 1285 | for r in range(len(atomData)): |
|---|
| 1286 | if n: |
|---|
| 1287 | srchStr = str(atomData[r][c][:n]) |
|---|
| 1288 | else: |
|---|
| 1289 | srchStr = str(atomData[r][c]) |
|---|
| 1290 | if srchStr not in choice: |
|---|
| 1291 | if n: |
|---|
| 1292 | choice.append(str(atomData[r][c][:n])) |
|---|
| 1293 | else: |
|---|
| 1294 | choice.append(str(atomData[r][c])) |
|---|
| 1295 | choice.sort() |
|---|
| 1296 | |
|---|
| 1297 | dlg = wx.MultiChoiceDialog(G2frame,'Select',name,choice) |
|---|
| 1298 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1299 | sel = dlg.GetSelections() |
|---|
| 1300 | parms = [] |
|---|
| 1301 | for x in sel: |
|---|
| 1302 | parms.append(choice[x]) |
|---|
| 1303 | noSkip = False |
|---|
| 1304 | drawAtoms.ClearSelection() |
|---|
| 1305 | drawingData['selectedAtoms'] = [] |
|---|
| 1306 | for row in range(len(atomData)): |
|---|
| 1307 | test = atomData[row][c] |
|---|
| 1308 | if n: |
|---|
| 1309 | test = test[:n] |
|---|
| 1310 | if test in parms: |
|---|
| 1311 | drawAtoms.SelectRow(row,True) |
|---|
| 1312 | drawingData['selectedAtoms'].append(row) |
|---|
| 1313 | G2plt.PlotStructure(G2frame,data) |
|---|
| 1314 | dlg.Destroy() |
|---|
| 1315 | |
|---|
| 1316 | r,c = event.GetRow(),event.GetCol() |
|---|
| 1317 | if r < 0 and c < 0: |
|---|
| 1318 | for row in range(drawAtoms.GetNumberRows()): |
|---|
| 1319 | drawingData['selectedAtoms'].append(row) |
|---|
| 1320 | drawAtoms.SelectRow(row,True) |
|---|
| 1321 | elif r < 0: #dclick on col label |
|---|
| 1322 | sel = -1 |
|---|
| 1323 | Parms = False |
|---|
| 1324 | noSkip = True |
|---|
| 1325 | if drawAtoms.GetColLabelValue(c) == 'Style': |
|---|
| 1326 | dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom drawing style',styleChoice) |
|---|
| 1327 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1328 | sel = dlg.GetSelection() |
|---|
| 1329 | parms = styleChoice[sel] |
|---|
| 1330 | for r in range(len(atomData)): |
|---|
| 1331 | atomData[r][c] = parms |
|---|
| 1332 | drawAtoms.SetCellValue(r,c,parms) |
|---|
| 1333 | FindBondsDraw() |
|---|
| 1334 | G2plt.PlotStructure(G2frame,data) |
|---|
| 1335 | dlg.Destroy() |
|---|
| 1336 | elif drawAtoms.GetColLabelValue(c) == 'Label': |
|---|
| 1337 | dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom labelling style',labelChoice) |
|---|
| 1338 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1339 | sel = dlg.GetSelection() |
|---|
| 1340 | parms = labelChoice[sel] |
|---|
| 1341 | for r in range(len(atomData)): |
|---|
| 1342 | atomData[r][c] = parms |
|---|
| 1343 | drawAtoms.SetCellValue(r,c,parms) |
|---|
| 1344 | dlg.Destroy() |
|---|
| 1345 | elif drawAtoms.GetColLabelValue(c) == 'Color': |
|---|
| 1346 | dlg = wx.ColourDialog(G2frame) |
|---|
| 1347 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1348 | color = dlg.GetColourData().GetColour() |
|---|
| 1349 | attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop! |
|---|
| 1350 | attr.SetReadOnly(True) |
|---|
| 1351 | attr.SetBackgroundColour(color) |
|---|
| 1352 | for r in range(len(atomData)): |
|---|
| 1353 | atomData[r][c] = color |
|---|
| 1354 | drawingData['Atoms'][r][c] = color |
|---|
| 1355 | drawAtoms.SetAttr(r,c,attr) |
|---|
| 1356 | UpdateDrawAtoms() |
|---|
| 1357 | dlg.Destroy() |
|---|
| 1358 | elif drawAtoms.GetColLabelValue(c) == 'Residue': |
|---|
| 1359 | SetChoice('Residue',c,3) |
|---|
| 1360 | elif drawAtoms.GetColLabelValue(c) == '1-letter': |
|---|
| 1361 | SetChoice('1-letter',c,1) |
|---|
| 1362 | elif drawAtoms.GetColLabelValue(c) == 'Chain': |
|---|
| 1363 | SetChoice('Chain',c) |
|---|
| 1364 | elif drawAtoms.GetColLabelValue(c) == 'Name': |
|---|
| 1365 | SetChoice('Name',c) |
|---|
| 1366 | elif drawAtoms.GetColLabelValue(c) == 'Sym Op': |
|---|
| 1367 | SetChoice('Name',c) |
|---|
| 1368 | elif drawAtoms.GetColLabelValue(c) == 'Type': |
|---|
| 1369 | SetChoice('Type',c) |
|---|
| 1370 | elif drawAtoms.GetColLabelValue(c) in ['x','y','z','I/A']: |
|---|
| 1371 | drawAtoms.ClearSelection() |
|---|
| 1372 | else: |
|---|
| 1373 | if drawAtoms.GetColLabelValue(c) in ['Style','Label']: |
|---|
| 1374 | atomData[r][c] = drawAtoms.GetCellValue(r,c) |
|---|
| 1375 | FindBondsDraw() |
|---|
| 1376 | elif drawAtoms.GetColLabelValue(c) == 'Color': |
|---|
| 1377 | color = atomData[r][c] |
|---|
| 1378 | colors = wx.ColourData() |
|---|
| 1379 | colors.SetChooseFull(True) |
|---|
| 1380 | colors.SetCustomColour(0,color) |
|---|
| 1381 | colors.SetColour(color) |
|---|
| 1382 | dlg = wx.ColourDialog(G2frame,colors) |
|---|
| 1383 | dlg.GetColourData().SetCustomColour(0,color) |
|---|
| 1384 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1385 | color = dlg.GetColourData().GetColour() |
|---|
| 1386 | attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop! |
|---|
| 1387 | attr.SetReadOnly(True) |
|---|
| 1388 | attr.SetBackgroundColour(color) |
|---|
| 1389 | atomData[r][c] = color |
|---|
| 1390 | drawingData['Atoms'][r][c] = color |
|---|
| 1391 | drawAtoms.SetAttr(i,cs+2,attr) |
|---|
| 1392 | dlg.Destroy() |
|---|
| 1393 | event.StopPropagation() |
|---|
| 1394 | UpdateDrawAtoms() |
|---|
| 1395 | G2plt.PlotStructure(G2frame,data) |
|---|
| 1396 | |
|---|
| 1397 | def RowSelect(event): |
|---|
| 1398 | r,c = event.GetRow(),event.GetCol() |
|---|
| 1399 | if r < 0 and c < 0: |
|---|
| 1400 | if drawAtoms.IsSelection(): |
|---|
| 1401 | drawAtoms.ClearSelection() |
|---|
| 1402 | elif c < 0: #only row clicks |
|---|
| 1403 | if event.ControlDown(): |
|---|
| 1404 | if r in drawAtoms.GetSelectedRows(): |
|---|
| 1405 | drawAtoms.DeselectRow(r) |
|---|
| 1406 | else: |
|---|
| 1407 | drawAtoms.SelectRow(r,True) |
|---|
| 1408 | elif event.ShiftDown(): |
|---|
| 1409 | for row in range(r+1): |
|---|
| 1410 | drawAtoms.SelectRow(row,True) |
|---|
| 1411 | else: |
|---|
| 1412 | drawAtoms.ClearSelection() |
|---|
| 1413 | drawAtoms.SelectRow(r,True) |
|---|
| 1414 | drawingData['selectedAtoms'] = [] |
|---|
| 1415 | drawingData['selectedAtoms'] = drawAtoms.GetSelectedRows() |
|---|
| 1416 | G2plt.PlotStructure(G2frame,data) |
|---|
| 1417 | |
|---|
| 1418 | table = [] |
|---|
| 1419 | rowLabels = [] |
|---|
| 1420 | for i,atom in enumerate(drawingData['Atoms']): |
|---|
| 1421 | table.append(atom[:colLabels.index('I/A')+1]) |
|---|
| 1422 | rowLabels.append(str(i)) |
|---|
| 1423 | |
|---|
| 1424 | atomTable = G2gd.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types) |
|---|
| 1425 | drawAtoms.SetTable(atomTable, True) |
|---|
| 1426 | drawAtoms.SetMargins(0,0) |
|---|
| 1427 | drawAtoms.AutoSizeColumns(True) |
|---|
| 1428 | drawAtoms.SetColSize(colLabels.index('Style'),80) |
|---|
| 1429 | drawAtoms.SetColSize(colLabels.index('Color'),50) |
|---|
| 1430 | drawAtoms.Bind(wg.EVT_GRID_CELL_CHANGE, RefreshAtomGrid) |
|---|
| 1431 | drawAtoms.Bind(wg.EVT_GRID_LABEL_LEFT_DCLICK, RefreshAtomGrid) |
|---|
| 1432 | drawAtoms.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, RefreshAtomGrid) |
|---|
| 1433 | drawAtoms.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, RowSelect) |
|---|
| 1434 | for i,atom in enumerate(drawingData['Atoms']): |
|---|
| 1435 | attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop! |
|---|
| 1436 | attr.SetReadOnly(True) |
|---|
| 1437 | attr.SetBackgroundColour(atom[cs+2]) |
|---|
| 1438 | drawAtoms.SetAttr(i,cs+2,attr) |
|---|
| 1439 | drawAtoms.SetCellValue(i,cs+2,'') |
|---|
| 1440 | indx = drawingData['selectedAtoms'] |
|---|
| 1441 | if indx: |
|---|
| 1442 | for r in range(len(atomData)): |
|---|
| 1443 | if r in indx: |
|---|
| 1444 | drawAtoms.SelectRow(r) |
|---|
| 1445 | for c in range(len(colLabels)): |
|---|
| 1446 | attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop! |
|---|
| 1447 | attr.SetReadOnly(True) |
|---|
| 1448 | attr.SetBackgroundColour(VERY_LIGHT_GREY) |
|---|
| 1449 | if colLabels[c] not in ['Style','Label','Color']: |
|---|
| 1450 | drawAtoms.SetColAttr(c,attr) |
|---|
| 1451 | G2frame.dataFrame.setSizePosLeft([600,300]) |
|---|
| 1452 | |
|---|
| 1453 | FindBondsDraw() |
|---|
| 1454 | drawAtoms.ClearSelection() |
|---|
| 1455 | G2plt.PlotStructure(G2frame,data) |
|---|
| 1456 | |
|---|
| 1457 | def DrawAtomStyle(event): |
|---|
| 1458 | indx = drawAtoms.GetSelectedRows() |
|---|
| 1459 | if indx: |
|---|
| 1460 | generalData = data['General'] |
|---|
| 1461 | atomData = data['Drawing']['Atoms'] |
|---|
| 1462 | cx,ct,cs = data['Drawing']['atomPtrs'] |
|---|
| 1463 | styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids','polyhedra'] |
|---|
| 1464 | if generalData['Type'] == 'macromolecular': |
|---|
| 1465 | styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids', |
|---|
| 1466 | 'backbone','ribbons','schematic'] |
|---|
| 1467 | dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom drawing style',styleChoice) |
|---|
| 1468 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1469 | sel = dlg.GetSelection() |
|---|
| 1470 | parms = styleChoice[sel] |
|---|
| 1471 | for r in indx: |
|---|
| 1472 | atomData[r][cs] = parms |
|---|
| 1473 | drawAtoms.SetCellValue(r,cs,parms) |
|---|
| 1474 | dlg.Destroy() |
|---|
| 1475 | FindBondsDraw() |
|---|
| 1476 | drawAtoms.ClearSelection() |
|---|
| 1477 | G2plt.PlotStructure(G2frame,data) |
|---|
| 1478 | |
|---|
| 1479 | def DrawAtomLabel(event): |
|---|
| 1480 | indx = drawAtoms.GetSelectedRows() |
|---|
| 1481 | if indx: |
|---|
| 1482 | generalData = data['General'] |
|---|
| 1483 | atomData = data['Drawing']['Atoms'] |
|---|
| 1484 | cx,ct,cs = data['Drawing']['atomPtrs'] |
|---|
| 1485 | styleChoice = [' ','type','name','number'] |
|---|
| 1486 | if generalData['Type'] == 'macromolecular': |
|---|
| 1487 | styleChoice = [' ','type','name','number','residue','1-letter','chain'] |
|---|
| 1488 | dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom label style',styleChoice) |
|---|
| 1489 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1490 | sel = dlg.GetSelection() |
|---|
| 1491 | parms = styleChoice[sel] |
|---|
| 1492 | for r in indx: |
|---|
| 1493 | atomData[r][cs+1] = parms |
|---|
| 1494 | drawAtoms.SetCellValue(r,cs+1,parms) |
|---|
| 1495 | dlg.Destroy() |
|---|
| 1496 | drawAtoms.ClearSelection() |
|---|
| 1497 | G2plt.PlotStructure(G2frame,data) |
|---|
| 1498 | |
|---|
| 1499 | def DrawAtomColor(event): |
|---|
| 1500 | |
|---|
| 1501 | indx = drawAtoms.GetSelectedRows() |
|---|
| 1502 | if indx: |
|---|
| 1503 | if len(indx) > 1: |
|---|
| 1504 | G2frame.dataFrame.SetStatusText('Select Custom Color, change color, Add to Custom Colors, then OK') |
|---|
| 1505 | else: |
|---|
| 1506 | G2frame.dataFrame.SetStatusText('Change color, Add to Custom Colors, then OK') |
|---|
| 1507 | generalData = data['General'] |
|---|
| 1508 | atomData = data['Drawing']['Atoms'] |
|---|
| 1509 | cx,ct,cs = data['Drawing']['atomPtrs'] |
|---|
| 1510 | atmColors = [] |
|---|
| 1511 | atmTypes = [] |
|---|
| 1512 | for r in indx: |
|---|
| 1513 | if atomData[r][cs+2] not in atmColors: |
|---|
| 1514 | atmColors.append(atomData[r][cs+2]) |
|---|
| 1515 | atmTypes.append(atomData[r][ct]) |
|---|
| 1516 | if len(atmColors) > 16: |
|---|
| 1517 | break |
|---|
| 1518 | colors = wx.ColourData() |
|---|
| 1519 | colors.SetChooseFull(True) |
|---|
| 1520 | for i,color in enumerate(atmColors): |
|---|
| 1521 | colors.SetCustomColour(i,color) |
|---|
| 1522 | dlg = wx.ColourDialog(G2frame,colors) |
|---|
| 1523 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1524 | for i in range(len(atmColors)): |
|---|
| 1525 | atmColors[i] = dlg.GetColourData().GetCustomColour(i) |
|---|
| 1526 | colorDict = dict(zip(atmTypes,atmColors)) |
|---|
| 1527 | for r in indx: |
|---|
| 1528 | color = colorDict[atomData[r][ct]] |
|---|
| 1529 | atomData[r][cs+2] = color |
|---|
| 1530 | attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop! |
|---|
| 1531 | attr.SetBackgroundColour(color) |
|---|
| 1532 | drawAtoms.SetAttr(r,cs+2,attr) |
|---|
| 1533 | data['Drawing']['Atoms'][r][cs+2] = color |
|---|
| 1534 | drawAtoms.ClearSelection() |
|---|
| 1535 | dlg.Destroy() |
|---|
| 1536 | G2frame.dataFrame.SetStatusText('') |
|---|
| 1537 | |
|---|
| 1538 | def ResetAtomColors(event): |
|---|
| 1539 | generalData = data['General'] |
|---|
| 1540 | atomData = data['Drawing']['Atoms'] |
|---|
| 1541 | cx,ct,cs = data['Drawing']['atomPtrs'] |
|---|
| 1542 | for atom in atomData: |
|---|
| 1543 | atNum = generalData['AtomTypes'].index(atom[ct]) |
|---|
| 1544 | atom[cs+2] = list(generalData['Color'][atNum]) |
|---|
| 1545 | UpdateDrawAtoms() |
|---|
| 1546 | drawAtoms.ClearSelection() |
|---|
| 1547 | G2plt.PlotStructure(G2frame,data) |
|---|
| 1548 | |
|---|
| 1549 | def SetViewPoint(event): |
|---|
| 1550 | indx = drawAtoms.GetSelectedRows() |
|---|
| 1551 | if indx: |
|---|
| 1552 | atomData = data['Drawing']['Atoms'] |
|---|
| 1553 | cx = data['Drawing']['atomPtrs'][0] |
|---|
| 1554 | data['Drawing']['viewPoint'] = [atomData[indx[0]][cx:cx+3],[indx[0],0]] |
|---|
| 1555 | drawAtoms.ClearSelection() #do I really want to do this? |
|---|
| 1556 | G2plt.PlotStructure(G2frame,data) |
|---|
| 1557 | |
|---|
| 1558 | def noDuplicate(xyz,atomData): #be careful where this is used - it's slow |
|---|
| 1559 | cx = data['Drawing']['atomPtrs'][0] |
|---|
| 1560 | if True in [np.allclose(np.array(xyz),np.array(atom[cx:cx+3]),atol=0.0002) for atom in atomData]: |
|---|
| 1561 | return False |
|---|
| 1562 | else: |
|---|
| 1563 | return True |
|---|
| 1564 | |
|---|
| 1565 | def AddSymEquiv(event): |
|---|
| 1566 | indx = drawAtoms.GetSelectedRows() |
|---|
| 1567 | indx.sort() |
|---|
| 1568 | if indx: |
|---|
| 1569 | colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())] |
|---|
| 1570 | cx = colLabels.index('x') |
|---|
| 1571 | cuia = colLabels.index('I/A') |
|---|
| 1572 | cuij = cuia+2 |
|---|
| 1573 | atomData = data['Drawing']['Atoms'] |
|---|
| 1574 | generalData = data['General'] |
|---|
| 1575 | SGData = generalData['SGData'] |
|---|
| 1576 | dlg = SymOpDialog(G2frame,SGData,False) |
|---|
| 1577 | try: |
|---|
| 1578 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1579 | Inv,Cent,Opr,Cell,New = dlg.GetSelection() |
|---|
| 1580 | Cell = np.array(Cell) |
|---|
| 1581 | cent = SGData['SGCen'][Cent] |
|---|
| 1582 | M,T = SGData['SGOps'][Opr] |
|---|
| 1583 | for ind in indx: |
|---|
| 1584 | XYZ = np.array(atomData[ind][cx:cx+3]) |
|---|
| 1585 | XYZ = np.inner(M,XYZ)+T |
|---|
| 1586 | if Inv: |
|---|
| 1587 | XYZ = -XYZ |
|---|
| 1588 | XYZ = XYZ+cent+Cell |
|---|
| 1589 | if noDuplicate(XYZ,atomData): |
|---|
| 1590 | atom = copy.copy(atomData[ind]) |
|---|
| 1591 | atom[cx:cx+3] = XYZ |
|---|
| 1592 | atomOp = atom[cx+3] |
|---|
| 1593 | newOp = str(((Opr+1)+100*Cent)*(1-2*Inv))+'+'+ \ |
|---|
| 1594 | str(int(Cell[0]))+','+str(int(Cell[1]))+','+str(int(Cell[2])) |
|---|
| 1595 | atom[cx+3] = G2spc.StringOpsProd(atomOp,newOp,SGData) |
|---|
| 1596 | if atom[cuia] == 'A': |
|---|
| 1597 | Uij = atom[cuij:cuij+6] |
|---|
| 1598 | U = G2spc.Uij2U(Uij) |
|---|
| 1599 | U = np.inner(np.inner(M,U),M) |
|---|
| 1600 | Uij = G2spc.U2Uij(U) |
|---|
| 1601 | atom[cuij:cuij+6] = Uij |
|---|
| 1602 | atomData.append(atom) |
|---|
| 1603 | finally: |
|---|
| 1604 | dlg.Destroy() |
|---|
| 1605 | UpdateDrawAtoms() |
|---|
| 1606 | drawAtoms.ClearSelection() |
|---|
| 1607 | G2plt.PlotStructure(G2frame,data) |
|---|
| 1608 | |
|---|
| 1609 | def TransformSymEquiv(event): |
|---|
| 1610 | indx = drawAtoms.GetSelectedRows() |
|---|
| 1611 | indx.sort() |
|---|
| 1612 | if indx: |
|---|
| 1613 | atomData = data['Drawing']['Atoms'] |
|---|
| 1614 | colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())] |
|---|
| 1615 | cx = colLabels.index('x') |
|---|
| 1616 | cuia = colLabels.index('I/A') |
|---|
| 1617 | cuij = cuia+2 |
|---|
| 1618 | atomData = data['Drawing']['Atoms'] |
|---|
| 1619 | generalData = data['General'] |
|---|
| 1620 | SGData = generalData['SGData'] |
|---|
| 1621 | dlg = SymOpDialog(G2frame,SGData,False) |
|---|
| 1622 | try: |
|---|
| 1623 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1624 | Inv,Cent,Opr,Cell,New = dlg.GetSelection() |
|---|
| 1625 | Cell = np.array(Cell) |
|---|
| 1626 | cent = SGData['SGCen'][Cent] |
|---|
| 1627 | M,T = SGData['SGOps'][Opr] |
|---|
| 1628 | for ind in indx: |
|---|
| 1629 | XYZ = np.array(atomData[ind][cx:cx+3]) |
|---|
| 1630 | XYZ = np.inner(M,XYZ)+T |
|---|
| 1631 | if Inv: |
|---|
| 1632 | XYZ = -XYZ |
|---|
| 1633 | XYZ = XYZ+cent+Cell |
|---|
| 1634 | atom = atomData[ind] |
|---|
| 1635 | atom[cx:cx+3] = XYZ |
|---|
| 1636 | atomOp = atom[cx+3] |
|---|
| 1637 | newOp = str(((Opr+1)+100*Cent)*(1-2*Inv))+'+'+ \ |
|---|
| 1638 | str(int(Cell[0]))+','+str(int(Cell[1]))+','+str(int(Cell[2])) |
|---|
| 1639 | atom[cx+3] = G2spc.StringOpsProd(atomOp,newOp,SGData) |
|---|
| 1640 | if atom[cuia] == 'A': |
|---|
| 1641 | Uij = atom[cuij:cuij+6] |
|---|
| 1642 | U = G2spc.Uij2U(Uij) |
|---|
| 1643 | U = np.inner(np.inner(M,U),M) |
|---|
| 1644 | Uij = G2spc.U2Uij(U) |
|---|
| 1645 | atom[cuij:cuij+6] = Uij |
|---|
| 1646 | data['Drawing']['Atoms'] = atomData |
|---|
| 1647 | finally: |
|---|
| 1648 | dlg.Destroy() |
|---|
| 1649 | UpdateDrawAtoms() |
|---|
| 1650 | drawAtoms.ClearSelection() |
|---|
| 1651 | G2plt.PlotStructure(G2frame,data) |
|---|
| 1652 | |
|---|
| 1653 | def FillCoordSphere(event): |
|---|
| 1654 | generalData = data['General'] |
|---|
| 1655 | Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7]) |
|---|
| 1656 | radii = generalData['BondRadii'] |
|---|
| 1657 | atomTypes = generalData['AtomTypes'] |
|---|
| 1658 | try: |
|---|
| 1659 | indH = atomTypes.index('H') |
|---|
| 1660 | radii[indH] = 0.5 |
|---|
| 1661 | except: |
|---|
| 1662 | pass |
|---|
| 1663 | indx = drawAtoms.GetSelectedRows() |
|---|
| 1664 | if indx: |
|---|
| 1665 | indx.sort() |
|---|
| 1666 | atomData = data['Drawing']['Atoms'] |
|---|
| 1667 | numAtoms = len(atomData) |
|---|
| 1668 | cx,ct,cs = data['Drawing']['atomPtrs'] |
|---|
| 1669 | generalData = data['General'] |
|---|
| 1670 | SGData = generalData['SGData'] |
|---|
| 1671 | cellArray = G2lat.CellBlock(1) |
|---|
| 1672 | for ind in indx: |
|---|
| 1673 | atomA = atomData[ind] |
|---|
| 1674 | xyzA = np.array(atomA[cx:cx+3]) |
|---|
| 1675 | indA = atomTypes.index(atomA[ct]) |
|---|
| 1676 | for atomB in atomData[:numAtoms]: |
|---|
| 1677 | indB = atomTypes.index(atomB[ct]) |
|---|
| 1678 | sumR = radii[indA]+radii[indB] |
|---|
| 1679 | xyzB = np.array(atomB[cx:cx+3]) |
|---|
| 1680 | for xyz in cellArray+xyzB: |
|---|
| 1681 | dist = np.sqrt(np.sum(np.inner(Amat,xyz-xyzA)**2)) |
|---|
| 1682 | if 0 < dist <= data['Drawing']['radiusFactor']*sumR: |
|---|
| 1683 | if noDuplicate(xyz,atomData): |
|---|
| 1684 | oprB = atomB[cx+3] |
|---|
| 1685 | C = xyz-xyzB |
|---|
| 1686 | newOp = '1+'+str(int(round(C[0])))+','+str(int(round(C[1])))+','+str(int(round(C[2]))) |
|---|
| 1687 | newAtom = atomB[:] |
|---|
| 1688 | newAtom[cx:cx+3] = xyz |
|---|
| 1689 | newAtom[cx+3] = G2spc.StringOpsProd(oprB,newOp,SGData) |
|---|
| 1690 | atomData.append(newAtom) |
|---|
| 1691 | data['Drawing']['Atoms'] = atomData |
|---|
| 1692 | UpdateDrawAtoms() |
|---|
| 1693 | drawAtoms.ClearSelection() |
|---|
| 1694 | G2plt.PlotStructure(G2frame,data) |
|---|
| 1695 | |
|---|
| 1696 | def FillUnitCell(event): |
|---|
| 1697 | indx = drawAtoms.GetSelectedRows() |
|---|
| 1698 | indx.sort() |
|---|
| 1699 | if indx: |
|---|
| 1700 | atomData = data['Drawing']['Atoms'] |
|---|
| 1701 | colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())] |
|---|
| 1702 | cx = colLabels.index('x') |
|---|
| 1703 | cuia = colLabels.index('I/A') |
|---|
| 1704 | cuij = cuia+2 |
|---|
| 1705 | generalData = data['General'] |
|---|
| 1706 | SGData = generalData['SGData'] |
|---|
| 1707 | for ind in indx: |
|---|
| 1708 | atom = atomData[ind] |
|---|
| 1709 | XYZ = np.array(atom[cx:cx+3]) |
|---|
| 1710 | if atom[cuia] == 'A': |
|---|
| 1711 | Uij = atom[cuij:cuij+6] |
|---|
| 1712 | result = G2spc.GenAtom(XYZ,SGData,False,Uij,False) |
|---|
| 1713 | for item in result: |
|---|
| 1714 | atom = copy.copy(atomData[ind]) |
|---|
| 1715 | atom[cx:cx+3] = item[0] |
|---|
| 1716 | atom[cx+3] = str(item[2])+'+' \ |
|---|
| 1717 | +str(item[3][0])+','+str(item[3][1])+','+str(item[3][2]) |
|---|
| 1718 | atom[cuij:cuij+6] = item[1] |
|---|
| 1719 | Opp = G2spc.Opposite(item[0]) |
|---|
| 1720 | for xyz in Opp: |
|---|
| 1721 | if noDuplicate(xyz,atomData): |
|---|
| 1722 | cell = np.asarray(np.rint(xyz-atom[cx:cx+3]),dtype=np.int32) |
|---|
| 1723 | cell = '1'+'+'+ \ |
|---|
| 1724 | str(cell[0])+','+str(cell[1])+','+str(cell[2]) |
|---|
| 1725 | atom[cx:cx+3] = xyz |
|---|
| 1726 | atom[cx+3] = G2spc.StringOpsProd(cell,atom[cx+3],SGData) |
|---|
| 1727 | atomData.append(atom[:]) |
|---|
| 1728 | else: |
|---|
| 1729 | result = G2spc.GenAtom(XYZ,SGData,False,Move=False) |
|---|
| 1730 | for item in result: |
|---|
| 1731 | atom = copy.copy(atomData[ind]) |
|---|
| 1732 | atom[cx:cx+3] = item[0] |
|---|
| 1733 | atom[cx+3] = str(item[1])+'+' \ |
|---|
| 1734 | +str(item[2][0])+','+str(item[2][1])+','+str(item[2][2]) |
|---|
| 1735 | Opp = G2spc.Opposite(item[0]) |
|---|
| 1736 | for xyz in Opp: |
|---|
| 1737 | if noDuplicate(xyz,atomData): |
|---|
| 1738 | cell = np.asarray(np.rint(xyz-atom[cx:cx+3]),dtype=np.int32) |
|---|
| 1739 | cell = '1'+'+'+ \ |
|---|
| 1740 | str(cell[0])+','+str(cell[1])+','+str(cell[2]) |
|---|
| 1741 | atom[cx:cx+3] = xyz |
|---|
| 1742 | atom[cx+3] = G2spc.StringOpsProd(cell,atom[cx+3],SGData) |
|---|
| 1743 | atomData.append(atom[:]) |
|---|
| 1744 | data['Drawing']['Atoms'] = atomData |
|---|
| 1745 | UpdateDrawAtoms() |
|---|
| 1746 | drawAtoms.ClearSelection() |
|---|
| 1747 | G2plt.PlotStructure(G2frame,data) |
|---|
| 1748 | |
|---|
| 1749 | def FindBondsToo(): #works but slow for large structures - keep as reference |
|---|
| 1750 | cx,ct,cs = data['Drawing']['atomPtrs'] |
|---|
| 1751 | atomData = data['Drawing']['Atoms'] |
|---|
| 1752 | generalData = data['General'] |
|---|
| 1753 | Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7]) |
|---|
| 1754 | radii = generalData['BondRadii'] |
|---|
| 1755 | atomTypes = generalData['AtomTypes'] |
|---|
| 1756 | try: |
|---|
| 1757 | indH = atomTypes.index('H') |
|---|
| 1758 | radii[indH] = 0.5 |
|---|
| 1759 | except: |
|---|
| 1760 | pass |
|---|
| 1761 | for atom in atomData: |
|---|
| 1762 | atom[-1] = [] |
|---|
| 1763 | Atoms = [] |
|---|
| 1764 | for i,atom in enumerate(atomData): |
|---|
| 1765 | Atoms.append([i,np.array(atom[cx:cx+3]),atom[cs],radii[atomTypes.index(atom[ct])]]) |
|---|
| 1766 | for atomA in Atoms: |
|---|
| 1767 | if atomA[2] in ['lines','sticks','ellipsoids','balls & sticks','polyhedra']: |
|---|
| 1768 | for atomB in Atoms: |
|---|
| 1769 | Dx = atomB[1]-atomA[1] |
|---|
| 1770 | DX = np.inner(Amat,Dx) |
|---|
| 1771 | dist = np.sqrt(np.sum(DX**2)) |
|---|
| 1772 | sumR = atomA[3]+atomB[3] |
|---|
| 1773 | if 0.5 < dist <= 0.85*sumR: |
|---|
| 1774 | i = atomA[0] |
|---|
| 1775 | if atomA[2] == 'polyhedra': |
|---|
| 1776 | atomData[i][-1].append(DX) |
|---|
| 1777 | elif atomB[1] != 'polyhedra': |
|---|
| 1778 | j = atomB[0] |
|---|
| 1779 | atomData[i][-1].append(Dx*atomA[3]/sumR) |
|---|
| 1780 | atomData[j][-1].append(-Dx*atomB[3]/sumR) |
|---|
| 1781 | |
|---|
| 1782 | def FindBondsDraw(): #uses numpy & masks - very fast even for proteins! |
|---|
| 1783 | import numpy.ma as ma |
|---|
| 1784 | cx,ct,cs = data['Drawing']['atomPtrs'] |
|---|
| 1785 | hydro = data['Drawing']['showHydrogen'] |
|---|
| 1786 | atomData = data['Drawing']['Atoms'] |
|---|
| 1787 | generalData = data['General'] |
|---|
| 1788 | Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7]) |
|---|
| 1789 | radii = generalData['BondRadii'] |
|---|
| 1790 | atomTypes = generalData['AtomTypes'] |
|---|
| 1791 | try: |
|---|
| 1792 | indH = atomTypes.index('H') |
|---|
| 1793 | radii[indH] = 0.5 |
|---|
| 1794 | except: |
|---|
| 1795 | pass |
|---|
| 1796 | for atom in atomData: |
|---|
| 1797 | atom[-2] = [] #clear out old bonds/polyhedra |
|---|
| 1798 | atom[-1] = [] |
|---|
| 1799 | Indx = range(len(atomData)) |
|---|
| 1800 | Atoms = [] |
|---|
| 1801 | Styles = [] |
|---|
| 1802 | Radii = [] |
|---|
| 1803 | for atom in atomData: |
|---|
| 1804 | Atoms.append(np.array(atom[cx:cx+3])) |
|---|
| 1805 | Styles.append(atom[cs]) |
|---|
| 1806 | try: |
|---|
| 1807 | if not hydro and atom[ct] == 'H': |
|---|
| 1808 | Radii.append(0.0) |
|---|
| 1809 | else: |
|---|
| 1810 | Radii.append(radii[atomTypes.index(atom[ct])]) |
|---|
| 1811 | except ValueError: #changed atom type! |
|---|
| 1812 | Radii.append(0.20) |
|---|
| 1813 | Atoms = np.array(Atoms) |
|---|
| 1814 | Radii = np.array(Radii) |
|---|
| 1815 | IASR = zip(Indx,Atoms,Styles,Radii) |
|---|
| 1816 | for atomA in IASR: |
|---|
| 1817 | if atomA[2] in ['lines','sticks','ellipsoids','balls & sticks','polyhedra']: |
|---|
| 1818 | Dx = Atoms-atomA[1] |
|---|
| 1819 | dist = ma.masked_less(np.sqrt(np.sum(np.inner(Amat,Dx)**2,axis=0)),0.5) #gets rid of G2frame & disorder "bonds" < 0.5A |
|---|
| 1820 | sumR = atomA[3]+Radii |
|---|
| 1821 | IndB = ma.nonzero(ma.masked_greater(dist-data['Drawing']['radiusFactor']*sumR,0.)) #get indices of bonded atoms |
|---|
| 1822 | i = atomA[0] |
|---|
| 1823 | for j in IndB[0]: |
|---|
| 1824 | if Styles[i] == 'polyhedra': |
|---|
| 1825 | atomData[i][-2].append(np.inner(Amat,Dx[j])) |
|---|
| 1826 | elif Styles[j] != 'polyhedra' and j > i: |
|---|
| 1827 | atomData[i][-2].append(Dx[j]*Radii[i]/sumR[j]) |
|---|
| 1828 | atomData[j][-2].append(-Dx[j]*Radii[j]/sumR[j]) |
|---|
| 1829 | if Styles[i] == 'polyhedra': |
|---|
| 1830 | Bonds = atomData[i][-2] |
|---|
| 1831 | Faces = [] |
|---|
| 1832 | if len(Bonds) > 2: |
|---|
| 1833 | FaceGen = G2lat.uniqueCombinations(Bonds,3) #N.B. this is a generator |
|---|
| 1834 | for face in FaceGen: |
|---|
| 1835 | vol = nl.det(face) |
|---|
| 1836 | if abs(vol) > 1. or len(Bonds) == 3: |
|---|
| 1837 | if vol < 0.: |
|---|
| 1838 | face = [face[0],face[2],face[1]] |
|---|
| 1839 | face = np.array(face) |
|---|
| 1840 | if not np.array([np.array(nl.det(face-bond))+0.0001 < 0 for bond in Bonds]).any(): |
|---|
| 1841 | norm = np.cross(face[1]-face[0],face[2]-face[0]) |
|---|
| 1842 | norm /= np.sqrt(np.sum(norm**2)) |
|---|
| 1843 | Faces.append([face,norm]) |
|---|
| 1844 | atomData[i][-1] = Faces |
|---|
| 1845 | |
|---|
| 1846 | def DrawAtomsDelete(event): |
|---|
| 1847 | indx = drawAtoms.GetSelectedRows() |
|---|
| 1848 | indx.sort() |
|---|
| 1849 | if indx: |
|---|
| 1850 | atomData = data['Drawing']['Atoms'] |
|---|
| 1851 | indx.reverse() |
|---|
| 1852 | for ind in indx: |
|---|
| 1853 | del atomData[ind] |
|---|
| 1854 | UpdateDrawAtoms() |
|---|
| 1855 | drawAtoms.ClearSelection() |
|---|
| 1856 | G2plt.PlotStructure(G2frame,data) |
|---|
| 1857 | event.StopPropagation() |
|---|
| 1858 | |
|---|
| 1859 | def OnReloadDrawAtoms(event): |
|---|
| 1860 | data['Drawing']['Atoms'] = [] |
|---|
| 1861 | UpdateDrawAtoms() |
|---|
| 1862 | drawAtoms.ClearSelection() |
|---|
| 1863 | G2plt.PlotStructure(G2frame,data) |
|---|
| 1864 | event.StopPropagation() |
|---|
| 1865 | |
|---|
| 1866 | def FindAtomIndexByIDs(atomData,IDs,Draw=True): |
|---|
| 1867 | indx = [] |
|---|
| 1868 | for i,atom in enumerate(atomData): |
|---|
| 1869 | if Draw and atom[-3] in IDs: |
|---|
| 1870 | indx.append(i) |
|---|
| 1871 | elif atom[-1] in IDs: |
|---|
| 1872 | indx.append(i) |
|---|
| 1873 | return indx |
|---|
| 1874 | |
|---|
| 1875 | def DrawAtomsDeleteByIDs(IDs): |
|---|
| 1876 | atomData = data['Drawing']['Atoms'] |
|---|
| 1877 | indx = FindAtomIndexByIDs(atomData,IDs) |
|---|
| 1878 | indx.reverse() |
|---|
| 1879 | for ind in indx: |
|---|
| 1880 | del atomData[ind] |
|---|
| 1881 | |
|---|
| 1882 | def ChangeDrawAtomsByIDs(colName,IDs,value): |
|---|
| 1883 | atomData = data['Drawing']['Atoms'] |
|---|
| 1884 | cx,ct,cs = data['Drawing']['atomPtrs'] |
|---|
| 1885 | if colName == 'Name': |
|---|
| 1886 | col = ct-1 |
|---|
| 1887 | elif colName == 'Type': |
|---|
| 1888 | col = ct |
|---|
| 1889 | elif colName == 'I/A': |
|---|
| 1890 | col = cs |
|---|
| 1891 | indx = FindAtomIndexByIDs(atomData,IDs) |
|---|
| 1892 | for ind in indx: |
|---|
| 1893 | atomData[ind][col] = value |
|---|
| 1894 | |
|---|
| 1895 | def OnDrawPlane(event): |
|---|
| 1896 | indx = drawAtoms.GetSelectedRows() |
|---|
| 1897 | if len(indx) < 4: |
|---|
| 1898 | print '**** ERROR - need 4+ atoms for plane calculation' |
|---|
| 1899 | return |
|---|
| 1900 | PlaneData = {} |
|---|
| 1901 | drawingData = data['Drawing'] |
|---|
| 1902 | atomData = drawingData['Atoms'] |
|---|
| 1903 | colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())] |
|---|
| 1904 | cx = colLabels.index('x') |
|---|
| 1905 | cn = colLabels.index('Name') |
|---|
| 1906 | xyz = [] |
|---|
| 1907 | for i,atom in enumerate(atomData): |
|---|
| 1908 | if i in indx: |
|---|
| 1909 | xyz.append([i,]+atom[cn:cn+2]+atom[cx:cx+3]) |
|---|
| 1910 | generalData = data['General'] |
|---|
| 1911 | PlaneData['Name'] = generalData['Name'] |
|---|
| 1912 | PlaneData['Atoms'] = xyz |
|---|
| 1913 | PlaneData['Cell'] = generalData['Cell'][1:] #+ volume |
|---|
| 1914 | G2str.BestPlane(PlaneData) |
|---|
| 1915 | |
|---|
| 1916 | def OnDrawDAT(event): |
|---|
| 1917 | #distance, angle, torsion |
|---|
| 1918 | indx = drawAtoms.GetSelectedRows() |
|---|
| 1919 | if len(indx) not in [2,3,4]: |
|---|
| 1920 | print '**** ERROR - wrong number of atoms for distance, angle or torsion calculation' |
|---|
| 1921 | return |
|---|
| 1922 | DATData = {} |
|---|
| 1923 | ocx,oct,ocs,cia = data['General']['AtomPtrs'] |
|---|
| 1924 | drawingData = data['Drawing'] |
|---|
| 1925 | atomData = data['Atoms'] |
|---|
| 1926 | atomDData = drawingData['Atoms'] |
|---|
| 1927 | colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())] |
|---|
| 1928 | cx = colLabels.index('x') |
|---|
| 1929 | cn = colLabels.index('Name') |
|---|
| 1930 | cid = colLabels.index('I/A')+8 |
|---|
| 1931 | xyz = [] |
|---|
| 1932 | Oxyz = [] |
|---|
| 1933 | DATData['Natoms'] = len(indx) |
|---|
| 1934 | for i in indx: |
|---|
| 1935 | atom = atomDData[i] |
|---|
| 1936 | xyz.append([i,]+atom[cn:cn+2]+atom[cx:cx+4]) #also gets Sym Op |
|---|
| 1937 | id = FindAtomIndexByIDs(atomData,[atom[cid],],False)[0] |
|---|
| 1938 | Oxyz.append([id,]+atomData[id][cx+1:cx+4]) |
|---|
| 1939 | DATData['Datoms'] = xyz |
|---|
| 1940 | DATData['Oatoms'] = Oxyz |
|---|
| 1941 | generalData = data['General'] |
|---|
| 1942 | DATData['Name'] = generalData['Name'] |
|---|
| 1943 | DATData['SGData'] = generalData['SGData'] |
|---|
| 1944 | DATData['Cell'] = generalData['Cell'][1:] #+ volume |
|---|
| 1945 | if 'pId' in data: |
|---|
| 1946 | DATData['pId'] = data['pId'] |
|---|
| 1947 | DATData['covData'] = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.root, 'Covariance')) |
|---|
| 1948 | G2str.DisAglTor(DATData) |
|---|
| 1949 | |
|---|
| 1950 | def UpdateDrawOptions(): |
|---|
| 1951 | import copy |
|---|
| 1952 | import wx.lib.colourselect as wcs |
|---|
| 1953 | generalData = data['General'] |
|---|
| 1954 | SetupDrawingData() |
|---|
| 1955 | drawingData = data['Drawing'] |
|---|
| 1956 | if generalData['Type'] == 'nuclear': |
|---|
| 1957 | pickChoice = ['Atoms','Bonds','Torsions','Planes'] |
|---|
| 1958 | elif generalData['Type'] == 'macromolecular': |
|---|
| 1959 | pickChoice = ['Atoms','Residues','Chains','Bonds','Torsions','Planes','phi/psi'] |
|---|
| 1960 | |
|---|
| 1961 | def SlopSizer(): |
|---|
| 1962 | |
|---|
| 1963 | def OnCameraPos(event): |
|---|
| 1964 | drawingData['cameraPos'] = cameraPos.GetValue() |
|---|
| 1965 | cameraPosTxt.SetLabel('Camera Distance: '+'%.2f'%(drawingData['cameraPos'])) |
|---|
| 1966 | ZclipTxt.SetLabel('Z clipping: '+'%.2fA'%(drawingData['Zclip']*drawingData['cameraPos']/100.)) |
|---|
| 1967 | G2plt.PlotStructure(G2frame,data) |
|---|
| 1968 | |
|---|
| 1969 | def OnZclip(event): |
|---|
| 1970 | drawingData['Zclip'] = Zclip.GetValue() |
|---|
| 1971 | ZclipTxt.SetLabel('Z clipping: '+'%.2fA'%(drawingData['Zclip']*drawingData['cameraPos']/100.)) |
|---|
| 1972 | G2plt.PlotStructure(G2frame,data) |
|---|
| 1973 | |
|---|
| 1974 | def OnVdWScale(event): |
|---|
| 1975 | drawingData['vdwScale'] = vdwScale.GetValue()/100. |
|---|
| 1976 | vdwScaleTxt.SetLabel('van der Waals scale: '+'%.2f'%(drawingData['vdwScale'])) |
|---|
| 1977 | G2plt.PlotStructure(G2frame,data) |
|---|
| 1978 | |
|---|
| 1979 | def OnEllipseProb(event): |
|---|
| 1980 | drawingData['ellipseProb'] = ellipseProb.GetValue() |
|---|
| 1981 | ellipseProbTxt.SetLabel('Ellipsoid probability: '+'%d%%'%(drawingData['ellipseProb'])) |
|---|
| 1982 | G2plt.PlotStructure(G2frame,data) |
|---|
| 1983 | |
|---|
| 1984 | def OnBallScale(event): |
|---|
| 1985 | drawingData['ballScale'] = ballScale.GetValue()/100. |
|---|
| 1986 | ballScaleTxt.SetLabel('Ball scale: '+'%.2f'%(drawingData['ballScale'])) |
|---|
| 1987 | G2plt.PlotStructure(G2frame,data) |
|---|
| 1988 | |
|---|
| 1989 | def OnBondRadius(event): |
|---|
| 1990 | drawingData['bondRadius'] = bondRadius.GetValue()/100. |
|---|
| 1991 | bondRadiusTxt.SetLabel('Bond radius, A: '+'%.2f'%(drawingData['bondRadius'])) |
|---|
| 1992 | G2plt.PlotStructure(G2frame,data) |
|---|
| 1993 | |
|---|
| 1994 | slopSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 1995 | slideSizer = wx.FlexGridSizer(6,2) |
|---|
| 1996 | slideSizer.AddGrowableCol(1,1) |
|---|
| 1997 | |
|---|
| 1998 | cameraPosTxt = wx.StaticText(dataDisplay,-1, |
|---|
| 1999 | ' Camera Distance: '+'%.2f'%(drawingData['cameraPos']),name='cameraPos') |
|---|
| 2000 | slideSizer.Add(cameraPosTxt,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2001 | cameraPos = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=drawingData['cameraPos'],name='cameraSlider') |
|---|
| 2002 | cameraPos.SetRange(10,500) |
|---|
| 2003 | cameraPos.Bind(wx.EVT_SLIDER, OnCameraPos) |
|---|
| 2004 | slideSizer.Add(cameraPos,1,wx.EXPAND|wx.RIGHT) |
|---|
| 2005 | |
|---|
| 2006 | ZclipTxt = wx.StaticText(dataDisplay,-1,' Z clipping: '+'%.2fA'%(drawingData['Zclip']*drawingData['cameraPos']/100.)) |
|---|
| 2007 | slideSizer.Add(ZclipTxt,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2008 | Zclip = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=drawingData['Zclip']) |
|---|
| 2009 | Zclip.SetRange(1,99) |
|---|
| 2010 | Zclip.Bind(wx.EVT_SLIDER, OnZclip) |
|---|
| 2011 | slideSizer.Add(Zclip,1,wx.EXPAND|wx.RIGHT) |
|---|
| 2012 | |
|---|
| 2013 | vdwScaleTxt = wx.StaticText(dataDisplay,-1,' van der Waals scale: '+'%.2f'%(drawingData['vdwScale'])) |
|---|
| 2014 | slideSizer.Add(vdwScaleTxt,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2015 | vdwScale = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=int(100*drawingData['vdwScale'])) |
|---|
| 2016 | vdwScale.Bind(wx.EVT_SLIDER, OnVdWScale) |
|---|
| 2017 | slideSizer.Add(vdwScale,1,wx.EXPAND|wx.RIGHT) |
|---|
| 2018 | |
|---|
| 2019 | ellipseProbTxt = wx.StaticText(dataDisplay,-1,' Ellipsoid probability: '+'%d%%'%(drawingData['ellipseProb'])) |
|---|
| 2020 | slideSizer.Add(ellipseProbTxt,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2021 | ellipseProb = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=drawingData['ellipseProb']) |
|---|
| 2022 | ellipseProb.SetRange(1,99) |
|---|
| 2023 | ellipseProb.Bind(wx.EVT_SLIDER, OnEllipseProb) |
|---|
| 2024 | slideSizer.Add(ellipseProb,1,wx.EXPAND|wx.RIGHT) |
|---|
| 2025 | |
|---|
| 2026 | ballScaleTxt = wx.StaticText(dataDisplay,-1,' Ball scale: '+'%.2f'%(drawingData['ballScale'])) |
|---|
| 2027 | slideSizer.Add(ballScaleTxt,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2028 | ballScale = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=int(100*drawingData['ballScale'])) |
|---|
| 2029 | ballScale.Bind(wx.EVT_SLIDER, OnBallScale) |
|---|
| 2030 | slideSizer.Add(ballScale,1,wx.EXPAND|wx.RIGHT) |
|---|
| 2031 | |
|---|
| 2032 | bondRadiusTxt = wx.StaticText(dataDisplay,-1,' Bond radius, A: '+'%.2f'%(drawingData['bondRadius'])) |
|---|
| 2033 | slideSizer.Add(bondRadiusTxt,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2034 | bondRadius = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=int(100*drawingData['bondRadius'])) |
|---|
| 2035 | bondRadius.SetRange(1,25) |
|---|
| 2036 | bondRadius.Bind(wx.EVT_SLIDER, OnBondRadius) |
|---|
| 2037 | slideSizer.Add(bondRadius,1,wx.EXPAND|wx.RIGHT) |
|---|
| 2038 | |
|---|
| 2039 | slopSizer.Add(slideSizer,1,wx.EXPAND|wx.RIGHT) |
|---|
| 2040 | slopSizer.Add((10,5),0) |
|---|
| 2041 | slopSizer.SetMinSize(wx.Size(350,10)) |
|---|
| 2042 | return slopSizer |
|---|
| 2043 | |
|---|
| 2044 | def ShowSizer(): |
|---|
| 2045 | |
|---|
| 2046 | def OnBackColor(event): |
|---|
| 2047 | drawingData['backColor'] = event.GetValue() |
|---|
| 2048 | G2plt.PlotStructure(G2frame,data) |
|---|
| 2049 | |
|---|
| 2050 | def OnShowABC(event): |
|---|
| 2051 | drawingData['showABC'] = showABC.GetValue() |
|---|
| 2052 | G2plt.PlotStructure(G2frame,data) |
|---|
| 2053 | |
|---|
| 2054 | def OnShowUnitCell(event): |
|---|
| 2055 | drawingData['unitCellBox'] = unitCellBox.GetValue() |
|---|
| 2056 | G2plt.PlotStructure(G2frame,data) |
|---|
| 2057 | |
|---|
| 2058 | def OnShowHyd(event): |
|---|
| 2059 | drawingData['showHydrogen'] = showHydrogen.GetValue() |
|---|
| 2060 | FindBondsDraw() |
|---|
| 2061 | G2plt.PlotStructure(G2frame,data) |
|---|
| 2062 | |
|---|
| 2063 | showSizer = wx.FlexGridSizer(5,3,5,0) |
|---|
| 2064 | lineSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 2065 | lineSizer.Add(wx.StaticText(dataDisplay,-1,' Background color:'),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2066 | backColor = wcs.ColourSelect(dataDisplay, -1,colour=drawingData['backColor'],size=wx.Size(25,25)) |
|---|
| 2067 | backColor.Bind(wcs.EVT_COLOURSELECT, OnBackColor) |
|---|
| 2068 | lineSizer.Add(backColor,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2069 | showSizer.Add(lineSizer,0,) |
|---|
| 2070 | |
|---|
| 2071 | showSizer.Add(wx.StaticText(dataDisplay,-1,' View Point: '),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2072 | VP = drawingData['viewPoint'][0] |
|---|
| 2073 | viewPoint = wx.TextCtrl(dataDisplay,value='%.3f, %.3f, %.3f'%(VP[0],VP[1],VP[2]), |
|---|
| 2074 | style=wx.TE_READONLY,size=wx.Size(120,20),name='viewPoint') |
|---|
| 2075 | viewPoint.SetBackgroundColour(VERY_LIGHT_GREY) |
|---|
| 2076 | showSizer.Add(viewPoint,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2077 | |
|---|
| 2078 | showABC = wx.CheckBox(dataDisplay,-1,label=' Show test point?') |
|---|
| 2079 | showABC.Bind(wx.EVT_CHECKBOX, OnShowABC) |
|---|
| 2080 | showABC.SetValue(drawingData['showABC']) |
|---|
| 2081 | showSizer.Add(showABC,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2082 | |
|---|
| 2083 | unitCellBox = wx.CheckBox(dataDisplay,-1,label=' Show unit cell?') |
|---|
| 2084 | unitCellBox.Bind(wx.EVT_CHECKBOX, OnShowUnitCell) |
|---|
| 2085 | unitCellBox.SetValue(drawingData['unitCellBox']) |
|---|
| 2086 | showSizer.Add(unitCellBox,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2087 | |
|---|
| 2088 | showHydrogen = wx.CheckBox(dataDisplay,-1,label=' Show hydrogens?') |
|---|
| 2089 | showHydrogen.Bind(wx.EVT_CHECKBOX, OnShowHyd) |
|---|
| 2090 | showHydrogen.SetValue(drawingData['showHydrogen']) |
|---|
| 2091 | showSizer.Add(showHydrogen,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2092 | return showSizer |
|---|
| 2093 | |
|---|
| 2094 | def RadSizer(): |
|---|
| 2095 | |
|---|
| 2096 | def OnSizeHatoms(event): |
|---|
| 2097 | try: |
|---|
| 2098 | value = max(0.1,min(1.2,float(sizeH.GetValue()))) |
|---|
| 2099 | except ValueError: |
|---|
| 2100 | value = 0.5 |
|---|
| 2101 | drawingData['sizeH'] = value |
|---|
| 2102 | sizeH.SetValue("%.2f"%(value)) |
|---|
| 2103 | G2plt.PlotStructure(G2frame,data) |
|---|
| 2104 | |
|---|
| 2105 | def OnRadFactor(event): |
|---|
| 2106 | try: |
|---|
| 2107 | value = max(0.1,min(1.2,float(radFactor.GetValue()))) |
|---|
| 2108 | except ValueError: |
|---|
| 2109 | value = 0.85 |
|---|
| 2110 | drawingData['radiusFactor'] = value |
|---|
| 2111 | radFactor.SetValue("%.2f"%(value)) |
|---|
| 2112 | FindBondsDraw() |
|---|
| 2113 | G2plt.PlotStructure(G2frame,data) |
|---|
| 2114 | |
|---|
| 2115 | radSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 2116 | radSizer.Add(wx.StaticText(dataDisplay,-1,' Hydrogen radius, A: '),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2117 | sizeH = wx.TextCtrl(dataDisplay,-1,value='%.2f'%(drawingData['sizeH']),size=wx.Size(60,20),style=wx.TE_PROCESS_ENTER) |
|---|
| 2118 | sizeH.Bind(wx.EVT_TEXT_ENTER,OnSizeHatoms) |
|---|
| 2119 | sizeH.Bind(wx.EVT_KILL_FOCUS,OnSizeHatoms) |
|---|
| 2120 | radSizer.Add(sizeH,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2121 | |
|---|
| 2122 | radSizer.Add(wx.StaticText(dataDisplay,-1,' Bond search factor: '),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2123 | radFactor = wx.TextCtrl(dataDisplay,value='%.2f'%(drawingData['radiusFactor']),size=wx.Size(60,20),style=wx.TE_PROCESS_ENTER) |
|---|
| 2124 | radFactor.Bind(wx.EVT_TEXT_ENTER,OnRadFactor) |
|---|
| 2125 | radFactor.Bind(wx.EVT_KILL_FOCUS,OnRadFactor) |
|---|
| 2126 | radSizer.Add(radFactor,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2127 | return radSizer |
|---|
| 2128 | |
|---|
| 2129 | dataDisplay = wx.Panel(drawOptions) |
|---|
| 2130 | mainSizer = wx.BoxSizer(wx.VERTICAL) |
|---|
| 2131 | mainSizer.Add((5,5),0) |
|---|
| 2132 | mainSizer.Add(wx.StaticText(dataDisplay,-1,' Drawing controls:'),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2133 | mainSizer.Add((5,5),0) |
|---|
| 2134 | mainSizer.Add(SlopSizer(),0) |
|---|
| 2135 | mainSizer.Add((5,5),0) |
|---|
| 2136 | mainSizer.Add(ShowSizer(),0,) |
|---|
| 2137 | mainSizer.Add((5,5),0) |
|---|
| 2138 | mainSizer.Add(RadSizer(),0,) |
|---|
| 2139 | |
|---|
| 2140 | dataDisplay.SetSizer(mainSizer) |
|---|
| 2141 | Size = mainSizer.Fit(G2frame.dataFrame) |
|---|
| 2142 | Size[1] += 26 #compensate for status bar |
|---|
| 2143 | dataDisplay.SetSize(Size) |
|---|
| 2144 | G2frame.dataFrame.setSizePosLeft(Size) |
|---|
| 2145 | |
|---|
| 2146 | def UpdateTexture(): |
|---|
| 2147 | generalData = data['General'] |
|---|
| 2148 | SGData = generalData['SGData'] |
|---|
| 2149 | try: |
|---|
| 2150 | textureData = generalData['SH Texture'] |
|---|
| 2151 | except KeyError: #fix old files! |
|---|
| 2152 | textureData = generalData['SH Texture'] = {'Order':0,'Model':'cylindrical', |
|---|
| 2153 | 'Sample omega':[False,0.0],'Sample chi':[False,0.0],'Sample phi':[False,0.0], |
|---|
| 2154 | 'SH Coeff':[False,{}],'SHShow':False,'PFhkl':[0,0,1], |
|---|
| 2155 | 'PFxyz':[0,0,1.],'PlotType':'Pole figure'} |
|---|
| 2156 | if 'SHShow' not in textureData: #another fix |
|---|
| 2157 | textureData.update({'SHShow':False,'PFhkl':[0,0,1],'PFxyz':[0,0,1.],'PlotType':'Pole figure'}) |
|---|
| 2158 | try: #another fix! |
|---|
| 2159 | x = textureData['PlotType'] |
|---|
| 2160 | except KeyError: |
|---|
| 2161 | textureData.update({'PFxyz':[0,0,1.],'PlotType':'Pole figure'}) |
|---|
| 2162 | shModels = ['cylindrical','none','shear - 2/m','rolling - mmm'] |
|---|
| 2163 | SamSym = dict(zip(shModels,['0','-1','2/m','mmm'])) |
|---|
| 2164 | if generalData['Type'] == 'Pawley' and G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Sequental results'): |
|---|
| 2165 | G2frame.dataFrame.RefineTexture.Enable(True) |
|---|
| 2166 | shAngles = ['omega','chi','phi'] |
|---|
| 2167 | |
|---|
| 2168 | def SetSHCoef(): |
|---|
| 2169 | cofNames = G2lat.GenSHCoeff(SGData['SGLaue'],SamSym[textureData['Model']],textureData['Order']) |
|---|
| 2170 | newSHCoef = dict(zip(cofNames,np.zeros(len(cofNames)))) |
|---|
| 2171 | SHCoeff = textureData['SH Coeff'][1] |
|---|
| 2172 | for cofName in SHCoeff: |
|---|
| 2173 | if cofName in cofNames: |
|---|
| 2174 | newSHCoef[cofName] = SHCoeff[cofName] |
|---|
| 2175 | return newSHCoef |
|---|
| 2176 | |
|---|
| 2177 | def OnShOrder(event): |
|---|
| 2178 | Obj = event.GetEventObject() |
|---|
| 2179 | textureData['Order'] = int(Obj.GetValue()) |
|---|
| 2180 | textureData['SH Coeff'][1] = SetSHCoef() |
|---|
| 2181 | wx.CallAfter(UpdateTexture) |
|---|
| 2182 | G2plt.PlotTexture(G2frame,data,newPlot=False) |
|---|
| 2183 | |
|---|
| 2184 | def OnShModel(event): |
|---|
| 2185 | Obj = event.GetEventObject() |
|---|
| 2186 | textureData['Model'] = Obj.GetValue() |
|---|
| 2187 | textureData['SH Coeff'][1] = SetSHCoef() |
|---|
| 2188 | wx.CallAfter(UpdateTexture) |
|---|
| 2189 | G2plt.PlotTexture(G2frame,data,newPlot=False) |
|---|
| 2190 | |
|---|
| 2191 | def OnSHRefine(event): |
|---|
| 2192 | Obj = event.GetEventObject() |
|---|
| 2193 | textureData['SH Coeff'][0] = Obj.GetValue() |
|---|
| 2194 | |
|---|
| 2195 | def OnSHShow(event): |
|---|
| 2196 | Obj = event.GetEventObject() |
|---|
| 2197 | textureData['SHShow'] = Obj.GetValue() |
|---|
| 2198 | wx.CallAfter(UpdateTexture) |
|---|
| 2199 | |
|---|
| 2200 | def OnProjSel(event): |
|---|
| 2201 | Obj = event.GetEventObject() |
|---|
| 2202 | G2frame.Projection = Obj.GetValue() |
|---|
| 2203 | G2plt.PlotTexture(G2frame,data,newPlot=False) |
|---|
| 2204 | |
|---|
| 2205 | def OnColorSel(event): |
|---|
| 2206 | Obj = event.GetEventObject() |
|---|
| 2207 | G2frame.ContourColor = Obj.GetValue() |
|---|
| 2208 | G2plt.PlotTexture(G2frame,data,newPlot=False) |
|---|
| 2209 | |
|---|
| 2210 | def OnAngRef(event): |
|---|
| 2211 | Obj = event.GetEventObject() |
|---|
| 2212 | textureData[angIndx[Obj.GetId()]][0] = Obj.GetValue() |
|---|
| 2213 | |
|---|
| 2214 | def OnAngValue(event): |
|---|
| 2215 | Obj = event.GetEventObject() |
|---|
| 2216 | try: |
|---|
| 2217 | value = float(Obj.GetValue()) |
|---|
| 2218 | except ValueError: |
|---|
| 2219 | value = textureData[valIndx[Obj.GetId()]][1] |
|---|
| 2220 | Obj.SetValue('%8.2f'%(value)) |
|---|
| 2221 | textureData[valIndx[Obj.GetId()]][1] = value |
|---|
| 2222 | |
|---|
| 2223 | def OnODFValue(event): |
|---|
| 2224 | Obj = event.GetEventObject() |
|---|
| 2225 | try: |
|---|
| 2226 | value = float(Obj.GetValue()) |
|---|
| 2227 | except ValueError: |
|---|
| 2228 | value = textureData['SH Coeff'][1][ODFIndx[Obj.GetId()]] |
|---|
| 2229 | Obj.SetValue('%8.3f'%(value)) |
|---|
| 2230 | textureData['SH Coeff'][1][ODFIndx[Obj.GetId()]] = value |
|---|
| 2231 | G2plt.PlotTexture(G2frame,data,newPlot=False) |
|---|
| 2232 | |
|---|
| 2233 | def OnPfType(event): |
|---|
| 2234 | Obj = event.GetEventObject() |
|---|
| 2235 | textureData['PlotType'] = Obj.GetValue() |
|---|
| 2236 | wx.CallAfter(UpdateTexture) |
|---|
| 2237 | G2plt.PlotTexture(G2frame,data) |
|---|
| 2238 | |
|---|
| 2239 | def OnPFValue(event): |
|---|
| 2240 | Obj = event.GetEventObject() |
|---|
| 2241 | Saxis = Obj.GetValue().split() |
|---|
| 2242 | if textureData['PlotType'] in ['Pole figure','Axial pole distribution']: |
|---|
| 2243 | try: |
|---|
| 2244 | hkl = [int(Saxis[i]) for i in range(3)] |
|---|
| 2245 | except (ValueError,IndexError): |
|---|
| 2246 | hkl = textureData['PFhkl'] |
|---|
| 2247 | if not np.any(np.array(hkl)): #can't be all zeros! |
|---|
| 2248 | hkl = textureData['PFhkl'] |
|---|
| 2249 | Obj.SetValue('%d %d %d'%(hkl[0],hkl[1],hkl[2])) |
|---|
| 2250 | textureData['PFhkl'] = hkl |
|---|
| 2251 | else: |
|---|
| 2252 | try: |
|---|
| 2253 | xyz = [float(Saxis[i]) for i in range(3)] |
|---|
| 2254 | except (ValueError,IndexError): |
|---|
| 2255 | xyz = textureData['PFxyz'] |
|---|
| 2256 | if not np.any(np.array(xyz)): #can't be all zeros! |
|---|
| 2257 | xyz = textureData['PFxyz'] |
|---|
| 2258 | Obj.SetValue('%3.1f %3.1f %3.1f'%(xyz[0],xyz[1],xyz[2])) |
|---|
| 2259 | textureData['PFxyz'] = xyz |
|---|
| 2260 | G2plt.PlotTexture(G2frame,data) |
|---|
| 2261 | |
|---|
| 2262 | if Texture.GetSizer(): |
|---|
| 2263 | Texture.GetSizer().Clear(True) |
|---|
| 2264 | mainSizer = wx.BoxSizer(wx.VERTICAL) |
|---|
| 2265 | titleSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 2266 | titleSizer.Add(wx.StaticText(Texture,-1,'Spherical harmonics texture data for '+PhaseName+':'),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2267 | titleSizer.Add(wx.StaticText(Texture,-1, |
|---|
| 2268 | ' Texture Index J = %7.3f'%(G2lat.textureIndex(textureData['SH Coeff'][1]))), |
|---|
| 2269 | 0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2270 | mainSizer.Add(titleSizer,0) |
|---|
| 2271 | mainSizer.Add((0,5),0) |
|---|
| 2272 | shSizer = wx.FlexGridSizer(1,6,5,5) |
|---|
| 2273 | shSizer.Add(wx.StaticText(Texture,-1,'Texture model: '),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2274 | shModel = wx.ComboBox(Texture,-1,value=textureData['Model'],choices=shModels, |
|---|
| 2275 | style=wx.CB_READONLY|wx.CB_DROPDOWN) |
|---|
| 2276 | shModel.Bind(wx.EVT_COMBOBOX,OnShModel) |
|---|
| 2277 | shSizer.Add(shModel,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2278 | shSizer.Add(wx.StaticText(Texture,-1,' Harmonic order: '),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2279 | shOrder = wx.ComboBox(Texture,-1,value=str(textureData['Order']),choices=[str(2*i) for i in range(18)], |
|---|
| 2280 | style=wx.CB_READONLY|wx.CB_DROPDOWN) |
|---|
| 2281 | shOrder.Bind(wx.EVT_COMBOBOX,OnShOrder) |
|---|
| 2282 | shSizer.Add(shOrder,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2283 | shRef = wx.CheckBox(Texture,-1,label=' Refine texture?') |
|---|
| 2284 | shRef.SetValue(textureData['SH Coeff'][0]) |
|---|
| 2285 | shRef.Bind(wx.EVT_CHECKBOX, OnSHRefine) |
|---|
| 2286 | shSizer.Add(shRef,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2287 | shShow = wx.CheckBox(Texture,-1,label=' Show coeff.?') |
|---|
| 2288 | shShow.SetValue(textureData['SHShow']) |
|---|
| 2289 | shShow.Bind(wx.EVT_CHECKBOX, OnSHShow) |
|---|
| 2290 | shSizer.Add(shShow,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2291 | mainSizer.Add(shSizer,0,0) |
|---|
| 2292 | mainSizer.Add((0,5),0) |
|---|
| 2293 | PTSizer = wx.FlexGridSizer(2,4,5,5) |
|---|
| 2294 | PTSizer.Add(wx.StaticText(Texture,-1,' Texture plot type: '),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2295 | choices = ['Axial pole distribution','Pole figure','Inverse pole figure'] |
|---|
| 2296 | pfType = wx.ComboBox(Texture,-1,value=str(textureData['PlotType']),choices=choices, |
|---|
| 2297 | style=wx.CB_READONLY|wx.CB_DROPDOWN) |
|---|
| 2298 | pfType.Bind(wx.EVT_COMBOBOX,OnPfType) |
|---|
| 2299 | PTSizer.Add(pfType,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2300 | if 'Axial' not in textureData['PlotType']: |
|---|
| 2301 | PTSizer.Add(wx.StaticText(Texture,-1,' Projection type: '),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2302 | projSel = wx.ComboBox(Texture,-1,value=G2frame.Projection,choices=['equal area','stereographic','3D display'], |
|---|
| 2303 | style=wx.CB_READONLY|wx.CB_DROPDOWN) |
|---|
| 2304 | projSel.Bind(wx.EVT_COMBOBOX,OnProjSel) |
|---|
| 2305 | PTSizer.Add(projSel,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2306 | if textureData['PlotType'] in ['Pole figure','Axial pole distribution']: |
|---|
| 2307 | PTSizer.Add(wx.StaticText(Texture,-1,' Pole figure HKL: '),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2308 | PH = textureData['PFhkl'] |
|---|
| 2309 | pfVal = wx.TextCtrl(Texture,-1,'%d %d %d'%(PH[0],PH[1],PH[2]),style=wx.TE_PROCESS_ENTER) |
|---|
| 2310 | else: |
|---|
| 2311 | PTSizer.Add(wx.StaticText(Texture,-1,' Inverse pole figure XYZ: '),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2312 | PX = textureData['PFxyz'] |
|---|
| 2313 | pfVal = wx.TextCtrl(Texture,-1,'%3.1f %3.1f %3.1f'%(PX[0],PX[1],PX[2]),style=wx.TE_PROCESS_ENTER) |
|---|
| 2314 | pfVal.Bind(wx.EVT_TEXT_ENTER,OnPFValue) |
|---|
| 2315 | pfVal.Bind(wx.EVT_KILL_FOCUS,OnPFValue) |
|---|
| 2316 | PTSizer.Add(pfVal,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2317 | if 'Axial' not in textureData['PlotType']: |
|---|
| 2318 | PTSizer.Add(wx.StaticText(Texture,-1,' Color scheme'),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2319 | choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")] |
|---|
| 2320 | choice.sort() |
|---|
| 2321 | colorSel = wx.ComboBox(Texture,-1,value=G2frame.ContourColor,choices=choice, |
|---|
| 2322 | style=wx.CB_READONLY|wx.CB_DROPDOWN) |
|---|
| 2323 | colorSel.Bind(wx.EVT_COMBOBOX,OnColorSel) |
|---|
| 2324 | PTSizer.Add(colorSel,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2325 | mainSizer.Add(PTSizer,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2326 | mainSizer.Add((0,5),0) |
|---|
| 2327 | if textureData['SHShow']: |
|---|
| 2328 | mainSizer.Add(wx.StaticText(Texture,-1,'Spherical harmonic coefficients: '),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2329 | mainSizer.Add((0,5),0) |
|---|
| 2330 | ODFSizer = wx.FlexGridSizer(2,8,2,2) |
|---|
| 2331 | ODFIndx = {} |
|---|
| 2332 | ODFkeys = textureData['SH Coeff'][1].keys() |
|---|
| 2333 | ODFkeys.sort() |
|---|
| 2334 | for item in ODFkeys: |
|---|
| 2335 | ODFSizer.Add(wx.StaticText(Texture,-1,item),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2336 | ODFval = wx.TextCtrl(Texture,wx.ID_ANY,'%8.3f'%(textureData['SH Coeff'][1][item]),style=wx.TE_PROCESS_ENTER) |
|---|
| 2337 | ODFIndx[ODFval.GetId()] = item |
|---|
| 2338 | ODFval.Bind(wx.EVT_TEXT_ENTER,OnODFValue) |
|---|
| 2339 | ODFval.Bind(wx.EVT_KILL_FOCUS,OnODFValue) |
|---|
| 2340 | ODFSizer.Add(ODFval,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2341 | mainSizer.Add(ODFSizer,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2342 | mainSizer.Add((0,5),0) |
|---|
| 2343 | mainSizer.Add((0,5),0) |
|---|
| 2344 | mainSizer.Add(wx.StaticText(Texture,-1,'Sample orientation angles: '),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2345 | mainSizer.Add((0,5),0) |
|---|
| 2346 | angSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 2347 | angIndx = {} |
|---|
| 2348 | valIndx = {} |
|---|
| 2349 | for item in ['Sample omega','Sample chi','Sample phi']: |
|---|
| 2350 | angRef = wx.CheckBox(Texture,-1,label=item+': ') |
|---|
| 2351 | angRef.SetValue(textureData[item][0]) |
|---|
| 2352 | angIndx[angRef.GetId()] = item |
|---|
| 2353 | angRef.Bind(wx.EVT_CHECKBOX, OnAngRef) |
|---|
| 2354 | angSizer.Add(angRef,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2355 | angVal = wx.TextCtrl(Texture,wx.ID_ANY,'%8.2f'%(textureData[item][1]),style=wx.TE_PROCESS_ENTER) |
|---|
| 2356 | valIndx[angVal.GetId()] = item |
|---|
| 2357 | angVal.Bind(wx.EVT_TEXT_ENTER,OnAngValue) |
|---|
| 2358 | angVal.Bind(wx.EVT_KILL_FOCUS,OnAngValue) |
|---|
| 2359 | angSizer.Add(angVal,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2360 | angSizer.Add((5,0),0) |
|---|
| 2361 | mainSizer.Add(angSizer,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2362 | Texture.SetSizer(mainSizer,True) |
|---|
| 2363 | mainSizer.Fit(G2frame.dataFrame) |
|---|
| 2364 | Size = mainSizer.GetMinSize() |
|---|
| 2365 | Size[0] += 40 |
|---|
| 2366 | Size[1] = max(Size[1],250) + 20 |
|---|
| 2367 | Texture.SetSize(Size) |
|---|
| 2368 | Texture.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1) |
|---|
| 2369 | Size[1] = min(Size[1],450) |
|---|
| 2370 | G2frame.dataFrame.setSizePosLeft(Size) |
|---|
| 2371 | |
|---|
| 2372 | def UpdateDData(): |
|---|
| 2373 | UseList = data['Histograms'] |
|---|
| 2374 | if UseList: |
|---|
| 2375 | G2frame.dataFrame.DataMenu.Enable(G2gd.wxID_DATADELETE,True) |
|---|
| 2376 | G2frame.Refine.Enable(True) |
|---|
| 2377 | else: |
|---|
| 2378 | G2frame.dataFrame.DataMenu.Enable(G2gd.wxID_DATADELETE,False) |
|---|
| 2379 | G2frame.Refine.Enable(False) |
|---|
| 2380 | generalData = data['General'] |
|---|
| 2381 | SGData = generalData['SGData'] |
|---|
| 2382 | keyList = UseList.keys() |
|---|
| 2383 | keyList.sort() |
|---|
| 2384 | Indx = {} |
|---|
| 2385 | |
|---|
| 2386 | def OnPlotSel(event): |
|---|
| 2387 | Obj = event.GetEventObject() |
|---|
| 2388 | generalData['Data plot type'] = Obj.GetStringSelection() |
|---|
| 2389 | wx.CallAfter(UpdateDData) |
|---|
| 2390 | G2plt.PlotSizeStrainPO(G2frame,data) |
|---|
| 2391 | |
|---|
| 2392 | def OnPOhkl(event): |
|---|
| 2393 | Obj = event.GetEventObject() |
|---|
| 2394 | Saxis = Obj.GetValue().split() |
|---|
| 2395 | try: |
|---|
| 2396 | hkl = [int(Saxis[i]) for i in range(3)] |
|---|
| 2397 | except (ValueError,IndexError): |
|---|
| 2398 | hkl = generalData['POhkl'] |
|---|
| 2399 | if not np.any(np.array(hkl)): |
|---|
| 2400 | hkl = generalData['POhkl'] |
|---|
| 2401 | generalData['POhkl'] = hkl |
|---|
| 2402 | h,k,l = hkl |
|---|
| 2403 | Obj.SetValue('%3d %3d %3d'%(h,k,l)) |
|---|
| 2404 | G2plt.PlotSizeStrainPO(G2frame,data) |
|---|
| 2405 | |
|---|
| 2406 | def OnShowData(event): |
|---|
| 2407 | Obj = event.GetEventObject() |
|---|
| 2408 | hist = Indx[Obj.GetId()] |
|---|
| 2409 | UseList[hist]['Show'] = Obj.GetValue() |
|---|
| 2410 | wx.CallAfter(UpdateDData) |
|---|
| 2411 | G2plt.PlotSizeStrainPO(G2frame,data) |
|---|
| 2412 | |
|---|
| 2413 | def OnCopyData(event): |
|---|
| 2414 | #how about HKLF data? This is only for PWDR data |
|---|
| 2415 | Obj = event.GetEventObject() |
|---|
| 2416 | hist = Indx[Obj.GetId()] |
|---|
| 2417 | sourceDict = UseList[hist] |
|---|
| 2418 | copyNames = ['Scale','Pref.Ori.','Size','Mustrain','HStrain','Extinction'] |
|---|
| 2419 | copyDict = {} |
|---|
| 2420 | for name in copyNames: |
|---|
| 2421 | copyDict[name] = copy.deepcopy(sourceDict[name]) #force copy |
|---|
| 2422 | keyList = ['All',]+UseList.keys() |
|---|
| 2423 | if UseList: |
|---|
| 2424 | copyList = [] |
|---|
| 2425 | dlg = wx.MultiChoiceDialog(G2frame, |
|---|
| 2426 | 'Copy parameters to which histograms?', 'Copy parameters', |
|---|
| 2427 | keyList, wx.CHOICEDLG_STYLE) |
|---|
| 2428 | try: |
|---|
| 2429 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 2430 | result = dlg.GetSelections() |
|---|
| 2431 | for i in result: |
|---|
| 2432 | copyList.append(keyList[i]) |
|---|
| 2433 | if 'All' in copyList: |
|---|
| 2434 | copyList = keyList[1:] |
|---|
| 2435 | for item in copyList: |
|---|
| 2436 | UseList[item].update(copy.deepcopy(copyDict)) |
|---|
| 2437 | wx.CallAfter(UpdateDData) |
|---|
| 2438 | finally: |
|---|
| 2439 | dlg.Destroy() |
|---|
| 2440 | |
|---|
| 2441 | def OnScaleRef(event): |
|---|
| 2442 | Obj = event.GetEventObject() |
|---|
| 2443 | UseList[Indx[Obj.GetId()]]['Scale'][1] = Obj.GetValue() |
|---|
| 2444 | |
|---|
| 2445 | def OnScaleVal(event): |
|---|
| 2446 | Obj = event.GetEventObject() |
|---|
| 2447 | try: |
|---|
| 2448 | scale = float(Obj.GetValue()) |
|---|
| 2449 | if scale > 0: |
|---|
| 2450 | UseList[Indx[Obj.GetId()]]['Scale'][0] = scale |
|---|
| 2451 | except ValueError: |
|---|
| 2452 | pass |
|---|
| 2453 | Obj.SetValue("%.4f"%(UseList[Indx[Obj.GetId()]]['Scale'][0])) #reset in case of error |
|---|
| 2454 | |
|---|
| 2455 | def OnSizeType(event): |
|---|
| 2456 | Obj = event.GetEventObject() |
|---|
| 2457 | hist = Indx[Obj.GetId()] |
|---|
| 2458 | UseList[hist]['Size'][0] = Obj.GetValue() |
|---|
| 2459 | G2plt.PlotSizeStrainPO(G2frame,data) |
|---|
| 2460 | wx.CallAfter(UpdateDData) |
|---|
| 2461 | |
|---|
| 2462 | def OnSizeRef(event): |
|---|
| 2463 | Obj = event.GetEventObject() |
|---|
| 2464 | hist,pid = Indx[Obj.GetId()] |
|---|
| 2465 | if UseList[hist]['Size'][0] == 'ellipsoidal': |
|---|
| 2466 | UseList[hist]['Size'][5][pid] = Obj.GetValue() |
|---|
| 2467 | else: |
|---|
| 2468 | UseList[hist]['Size'][2][pid] = Obj.GetValue() |
|---|
| 2469 | |
|---|
| 2470 | def OnSizeVal(event): |
|---|
| 2471 | Obj = event.GetEventObject() |
|---|
| 2472 | hist,pid = Indx[Obj.GetId()] |
|---|
| 2473 | if UseList[hist]['Size'][0] == 'ellipsoidal': |
|---|
| 2474 | try: |
|---|
| 2475 | size = float(Obj.GetValue()) |
|---|
| 2476 | if pid < 3 and size <= 0.001: #10A lower limit! |
|---|
| 2477 | raise ValueError |
|---|
| 2478 | UseList[hist]['Size'][4][pid] = size |
|---|
| 2479 | except ValueError: |
|---|
| 2480 | pass |
|---|
| 2481 | Obj.SetValue("%.3f"%(UseList[hist]['Size'][4][pid])) #reset in case of error |
|---|
| 2482 | else: |
|---|
| 2483 | try: |
|---|
| 2484 | size = float(Obj.GetValue()) |
|---|
| 2485 | if size <= 0.001: #10A lower limit! |
|---|
| 2486 | raise ValueError |
|---|
| 2487 | UseList[hist]['Size'][1][pid] = size |
|---|
| 2488 | except ValueError: |
|---|
| 2489 | pass |
|---|
| 2490 | Obj.SetValue("%.3f"%(UseList[hist]['Size'][1][pid])) #reset in case of error |
|---|
| 2491 | G2plt.PlotSizeStrainPO(G2frame,data) |
|---|
| 2492 | |
|---|
| 2493 | def OnSizeAxis(event): |
|---|
| 2494 | Obj = event.GetEventObject() |
|---|
| 2495 | hist = Indx[Obj.GetId()] |
|---|
| 2496 | Saxis = Obj.GetValue().split() |
|---|
| 2497 | try: |
|---|
| 2498 | hkl = [int(Saxis[i]) for i in range(3)] |
|---|
| 2499 | except (ValueError,IndexError): |
|---|
| 2500 | hkl = UseList[hist]['Size'][3] |
|---|
| 2501 | if not np.any(np.array(hkl)): |
|---|
| 2502 | hkl = UseList[hist]['Size'][3] |
|---|
| 2503 | UseList[hist]['Size'][3] = hkl |
|---|
| 2504 | h,k,l = hkl |
|---|
| 2505 | Obj.SetValue('%3d %3d %3d'%(h,k,l)) |
|---|
| 2506 | |
|---|
| 2507 | def OnStrainType(event): |
|---|
| 2508 | Obj = event.GetEventObject() |
|---|
| 2509 | hist = Indx[Obj.GetId()] |
|---|
| 2510 | UseList[hist]['Mustrain'][0] = Obj.GetValue() |
|---|
| 2511 | G2plt.PlotSizeStrainPO(G2frame,data) |
|---|
| 2512 | wx.CallAfter(UpdateDData) |
|---|
| 2513 | |
|---|
| 2514 | def OnStrainRef(event): |
|---|
| 2515 | Obj = event.GetEventObject() |
|---|
| 2516 | hist,pid = Indx[Obj.GetId()] |
|---|
| 2517 | if UseList[hist]['Mustrain'][0] == 'generalized': |
|---|
| 2518 | UseList[hist]['Mustrain'][5][pid] = Obj.GetValue() |
|---|
| 2519 | else: |
|---|
| 2520 | UseList[hist]['Mustrain'][2][pid] = Obj.GetValue() |
|---|
| 2521 | |
|---|
| 2522 | def OnStrainVal(event): |
|---|
| 2523 | Snames = G2spc.MustrainNames(SGData) |
|---|
| 2524 | Obj = event.GetEventObject() |
|---|
| 2525 | hist,pid = Indx[Obj.GetId()] |
|---|
| 2526 | try: |
|---|
| 2527 | strain = float(Obj.GetValue()) |
|---|
| 2528 | if UseList[hist]['Mustrain'][0] == 'generalized': |
|---|
| 2529 | if '4' in Snames[pid] and strain < 0: |
|---|
| 2530 | raise ValueError |
|---|
| 2531 | UseList[hist]['Mustrain'][4][pid] = strain |
|---|
| 2532 | else: |
|---|
| 2533 | if strain <= 0: |
|---|
| 2534 | raise ValueError |
|---|
| 2535 | UseList[hist]['Mustrain'][1][pid] = strain |
|---|
| 2536 | except ValueError: |
|---|
| 2537 | pass |
|---|
| 2538 | if UseList[hist]['Mustrain'][0] == 'generalized': |
|---|
| 2539 | Obj.SetValue("%.3f"%(UseList[hist]['Mustrain'][4][pid])) #reset in case of error |
|---|
| 2540 | else: |
|---|
| 2541 | Obj.SetValue("%.1f"%(UseList[hist]['Mustrain'][1][pid])) #reset in case of error |
|---|
| 2542 | G2plt.PlotSizeStrainPO(G2frame,data) |
|---|
| 2543 | |
|---|
| 2544 | def OnStrainAxis(event): |
|---|
| 2545 | Obj = event.GetEventObject() |
|---|
| 2546 | hist = Indx[Obj.GetId()] |
|---|
| 2547 | Saxis = Obj.GetValue().split() |
|---|
| 2548 | try: |
|---|
| 2549 | hkl = [int(Saxis[i]) for i in range(3)] |
|---|
| 2550 | except (ValueError,IndexError): |
|---|
| 2551 | hkl = UseList[hist]['Mustrain'][3] |
|---|
| 2552 | if not np.any(np.array(hkl)): |
|---|
| 2553 | hkl = UseList[hist]['Mustrain'][3] |
|---|
| 2554 | UseList[hist]['Mustrain'][3] = hkl |
|---|
| 2555 | h,k,l = hkl |
|---|
| 2556 | Obj.SetValue('%3d %3d %3d'%(h,k,l)) |
|---|
| 2557 | G2plt.PlotSizeStrainPO(G2frame,data) |
|---|
| 2558 | |
|---|
| 2559 | def OnHstrainRef(event): |
|---|
| 2560 | Obj = event.GetEventObject() |
|---|
| 2561 | hist,pid = Indx[Obj.GetId()] |
|---|
| 2562 | UseList[hist]['HStrain'][1][pid] = Obj.GetValue() |
|---|
| 2563 | |
|---|
| 2564 | def OnHstrainVal(event): |
|---|
| 2565 | Snames = G2spc.HStrainNames(SGData) |
|---|
| 2566 | Obj = event.GetEventObject() |
|---|
| 2567 | hist,pid = Indx[Obj.GetId()] |
|---|
| 2568 | try: |
|---|
| 2569 | strain = float(Obj.GetValue()) |
|---|
| 2570 | UseList[hist]['HStrain'][0][pid] = strain |
|---|
| 2571 | except ValueError: |
|---|
| 2572 | pass |
|---|
| 2573 | Obj.SetValue("%.5f"%(UseList[hist]['HStrain'][0][pid])) #reset in case of error |
|---|
| 2574 | |
|---|
| 2575 | def OnPOType(event): |
|---|
| 2576 | Obj = event.GetEventObject() |
|---|
| 2577 | hist = Indx[Obj.GetId()] |
|---|
| 2578 | if 'March' in Obj.GetValue(): |
|---|
| 2579 | UseList[hist]['Pref.Ori.'][0] = 'MD' |
|---|
| 2580 | else: |
|---|
| 2581 | UseList[hist]['Pref.Ori.'][0] = 'SH' |
|---|
| 2582 | wx.CallAfter(UpdateDData) |
|---|
| 2583 | |
|---|
| 2584 | def OnPORef(event): |
|---|
| 2585 | Obj = event.GetEventObject() |
|---|
| 2586 | hist = Indx[Obj.GetId()] |
|---|
| 2587 | UseList[hist]['Pref.Ori.'][2] = Obj.GetValue() |
|---|
| 2588 | |
|---|
| 2589 | def OnPOVal(event): |
|---|
| 2590 | Obj = event.GetEventObject() |
|---|
| 2591 | hist = Indx[Obj.GetId()] |
|---|
| 2592 | try: |
|---|
| 2593 | mdVal = float(Obj.GetValue()) |
|---|
| 2594 | if mdVal > 0: |
|---|
| 2595 | UseList[hist]['Pref.Ori.'][1] = mdVal |
|---|
| 2596 | except ValueError: |
|---|
| 2597 | pass |
|---|
| 2598 | Obj.SetValue("%.3f"%(UseList[hist]['Pref.Ori.'][1])) #reset in case of error |
|---|
| 2599 | |
|---|
| 2600 | def OnPOAxis(event): |
|---|
| 2601 | Obj = event.GetEventObject() |
|---|
| 2602 | hist = Indx[Obj.GetId()] |
|---|
| 2603 | Saxis = Obj.GetValue().split() |
|---|
| 2604 | try: |
|---|
| 2605 | hkl = [int(Saxis[i]) for i in range(3)] |
|---|
| 2606 | except (ValueError,IndexError): |
|---|
| 2607 | hkl = UseList[hist]['Pref.Ori.'][3] |
|---|
| 2608 | if not np.any(np.array(hkl)): |
|---|
| 2609 | hkl = UseList[hist]['Pref.Ori.'][3] |
|---|
| 2610 | UseList[hist]['Pref.Ori.'][3] = hkl |
|---|
| 2611 | h,k,l = hkl |
|---|
| 2612 | Obj.SetValue('%3d %3d %3d'%(h,k,l)) |
|---|
| 2613 | |
|---|
| 2614 | def OnPOOrder(event): |
|---|
| 2615 | Obj = event.GetEventObject() |
|---|
| 2616 | hist = Indx[Obj.GetId()] |
|---|
| 2617 | Order = int(Obj.GetValue()) |
|---|
| 2618 | UseList[hist]['Pref.Ori.'][4] = Order |
|---|
| 2619 | UseList[hist]['Pref.Ori.'][5] = SetPOCoef(Order,hist) |
|---|
| 2620 | wx.CallAfter(UpdateDData) |
|---|
| 2621 | |
|---|
| 2622 | def SetPOCoef(Order,hist): |
|---|
| 2623 | cofNames = G2lat.GenSHCoeff(SGData['SGLaue'],'0',Order,False) #cylindrical & no M |
|---|
| 2624 | newPOCoef = dict(zip(cofNames,np.zeros(len(cofNames)))) |
|---|
| 2625 | POCoeff = UseList[hist]['Pref.Ori.'][5] |
|---|
| 2626 | for cofName in POCoeff: |
|---|
| 2627 | if cofName in cofNames: |
|---|
| 2628 | newPOCoef[cofName] = POCoeff[cofName] |
|---|
| 2629 | return newPOCoef |
|---|
| 2630 | |
|---|
| 2631 | def OnExtRef(event): |
|---|
| 2632 | Obj = event.GetEventObject() |
|---|
| 2633 | UseList[Indx[Obj.GetId()]]['Extinction'][1] = Obj.GetValue() |
|---|
| 2634 | |
|---|
| 2635 | def OnExtVal(event): |
|---|
| 2636 | Obj = event.GetEventObject() |
|---|
| 2637 | try: |
|---|
| 2638 | ext = float(Obj.GetValue()) |
|---|
| 2639 | if ext >= 0: |
|---|
| 2640 | UseList[Indx[Obj.GetId()]]['Extinction'][0] = ext |
|---|
| 2641 | except ValueError: |
|---|
| 2642 | pass |
|---|
| 2643 | Obj.SetValue("%.2f"%(UseList[Indx[Obj.GetId()]]['Extinction'][0])) #reset in case of error |
|---|
| 2644 | |
|---|
| 2645 | def checkAxis(axis): |
|---|
| 2646 | if not np.any(np.array(axis)): |
|---|
| 2647 | return False |
|---|
| 2648 | return axis |
|---|
| 2649 | |
|---|
| 2650 | def PlotSizer(): |
|---|
| 2651 | plotSizer = wx.BoxSizer(wx.VERTICAL) |
|---|
| 2652 | choice = ['Mustrain','Size','Preferred orientation'] |
|---|
| 2653 | plotSel = wx.RadioBox(DData,-1,'Select plot type:',choices=choice, |
|---|
| 2654 | majorDimension=3,style=wx.RA_SPECIFY_COLS) |
|---|
| 2655 | plotSel.SetStringSelection(generalData['Data plot type']) |
|---|
| 2656 | plotSel.Bind(wx.EVT_RADIOBOX,OnPlotSel) |
|---|
| 2657 | plotSizer.Add(plotSel) |
|---|
| 2658 | if generalData['Data plot type'] == 'Preferred orientation': |
|---|
| 2659 | POhklSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 2660 | POhklSizer.Add(wx.StaticText(DData,-1,' Plot preferred orientation for H K L: '),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2661 | h,k,l = generalData['POhkl'] |
|---|
| 2662 | poAxis = wx.TextCtrl(DData,-1,'%3d %3d %3d'%(h,k,l),style=wx.TE_PROCESS_ENTER) |
|---|
| 2663 | poAxis.Bind(wx.EVT_TEXT_ENTER,OnPOhkl) |
|---|
| 2664 | poAxis.Bind(wx.EVT_KILL_FOCUS,OnPOhkl) |
|---|
| 2665 | POhklSizer.Add(poAxis,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2666 | plotSizer.Add(POhklSizer) |
|---|
| 2667 | return plotSizer |
|---|
| 2668 | |
|---|
| 2669 | def ScaleSizer(): |
|---|
| 2670 | scaleSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 2671 | scaleRef = wx.CheckBox(DData,-1,label=' Phase fraction: ') |
|---|
| 2672 | scaleRef.SetValue(UseList[item]['Scale'][1]) |
|---|
| 2673 | Indx[scaleRef.GetId()] = item |
|---|
| 2674 | scaleRef.Bind(wx.EVT_CHECKBOX, OnScaleRef) |
|---|
| 2675 | scaleSizer.Add(scaleRef,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2676 | scaleVal = wx.TextCtrl(DData,wx.ID_ANY, |
|---|
| 2677 | '%.4f'%(UseList[item]['Scale'][0]),style=wx.TE_PROCESS_ENTER) |
|---|
| 2678 | Indx[scaleVal.GetId()] = item |
|---|
| 2679 | scaleVal.Bind(wx.EVT_TEXT_ENTER,OnScaleVal) |
|---|
| 2680 | scaleVal.Bind(wx.EVT_KILL_FOCUS,OnScaleVal) |
|---|
| 2681 | scaleSizer.Add(scaleVal,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2682 | return scaleSizer |
|---|
| 2683 | |
|---|
| 2684 | def TopSizer(name,choices,parm,OnType): |
|---|
| 2685 | topSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 2686 | topSizer.Add(wx.StaticText(DData,-1,name),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2687 | sizeType = wx.ComboBox(DData,wx.ID_ANY,value=UseList[item][parm][0],choices=choices, |
|---|
| 2688 | style=wx.CB_READONLY|wx.CB_DROPDOWN) |
|---|
| 2689 | sizeType.Bind(wx.EVT_COMBOBOX, OnType) |
|---|
| 2690 | Indx[sizeType.GetId()] = item |
|---|
| 2691 | topSizer.Add(sizeType) |
|---|
| 2692 | topSizer.Add((5,0),0) |
|---|
| 2693 | return topSizer |
|---|
| 2694 | |
|---|
| 2695 | def IsoSizer(name,parm,fmt,OnVal,OnRef): |
|---|
| 2696 | isoSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 2697 | sizeRef = wx.CheckBox(DData,-1,label=name) |
|---|
| 2698 | sizeRef.thisown = False |
|---|
| 2699 | sizeRef.SetValue(UseList[item][parm][2][0]) |
|---|
| 2700 | Indx[sizeRef.GetId()] = [item,0] |
|---|
| 2701 | sizeRef.Bind(wx.EVT_CHECKBOX, OnRef) |
|---|
| 2702 | isoSizer.Add(sizeRef,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2703 | sizeVal = wx.TextCtrl(DData,wx.ID_ANY, |
|---|
| 2704 | fmt%(UseList[item][parm][1][0]),style=wx.TE_PROCESS_ENTER) |
|---|
| 2705 | Indx[sizeVal.GetId()] = [item,0] |
|---|
| 2706 | sizeVal.Bind(wx.EVT_TEXT_ENTER,OnVal) |
|---|
| 2707 | sizeVal.Bind(wx.EVT_KILL_FOCUS,OnVal) |
|---|
| 2708 | isoSizer.Add(sizeVal,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2709 | return isoSizer |
|---|
| 2710 | |
|---|
| 2711 | def UniSizer(parm,OnAxis): |
|---|
| 2712 | uniSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 2713 | uniSizer.Add(wx.StaticText(DData,-1,' Unique axis, H K L: '),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2714 | h,k,l = UseList[item][parm][3] |
|---|
| 2715 | Axis = wx.TextCtrl(DData,-1,'%3d %3d %3d'%(h,k,l),style=wx.TE_PROCESS_ENTER) |
|---|
| 2716 | Indx[Axis.GetId()] = item |
|---|
| 2717 | Axis.Bind(wx.EVT_TEXT_ENTER,OnAxis) |
|---|
| 2718 | Axis.Bind(wx.EVT_KILL_FOCUS,OnAxis) |
|---|
| 2719 | uniSizer.Add(Axis,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2720 | return uniSizer |
|---|
| 2721 | |
|---|
| 2722 | def UniDataSizer(parmName,parm,fmt,OnVal,OnRef): |
|---|
| 2723 | dataSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 2724 | parms = zip([' Equatorial '+parmName,' Axial '+parmName], |
|---|
| 2725 | UseList[item][parm][1],UseList[item][parm][2],range(2)) |
|---|
| 2726 | for Pa,val,ref,id in parms: |
|---|
| 2727 | sizeRef = wx.CheckBox(DData,-1,label=Pa) |
|---|
| 2728 | sizeRef.thisown = False |
|---|
| 2729 | sizeRef.SetValue(ref) |
|---|
| 2730 | Indx[sizeRef.GetId()] = [item,id] |
|---|
| 2731 | sizeRef.Bind(wx.EVT_CHECKBOX, OnRef) |
|---|
| 2732 | dataSizer.Add(sizeRef,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2733 | sizeVal = wx.TextCtrl(DData,wx.ID_ANY,fmt%(val),style=wx.TE_PROCESS_ENTER) |
|---|
| 2734 | Indx[sizeVal.GetId()] = [item,id] |
|---|
| 2735 | sizeVal.Bind(wx.EVT_TEXT_ENTER,OnVal) |
|---|
| 2736 | sizeVal.Bind(wx.EVT_KILL_FOCUS,OnVal) |
|---|
| 2737 | dataSizer.Add(sizeVal,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2738 | dataSizer.Add((5,0),0) |
|---|
| 2739 | return dataSizer |
|---|
| 2740 | |
|---|
| 2741 | def EllSizeDataSizer(): |
|---|
| 2742 | parms = zip(['S11','S22','S33','S12','S13','S23'],UseList[item]['Size'][4], |
|---|
| 2743 | UseList[item]['Size'][5],range(6)) |
|---|
| 2744 | dataSizer = wx.FlexGridSizer(1,6,5,5) |
|---|
| 2745 | for Pa,val,ref,id in parms: |
|---|
| 2746 | sizeRef = wx.CheckBox(DData,-1,label=Pa) |
|---|
| 2747 | sizeRef.thisown = False |
|---|
| 2748 | sizeRef.SetValue(ref) |
|---|
| 2749 | Indx[sizeRef.GetId()] = [item,id] |
|---|
| 2750 | sizeRef.Bind(wx.EVT_CHECKBOX, OnSizeRef) |
|---|
| 2751 | dataSizer.Add(sizeRef,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2752 | sizeVal = wx.TextCtrl(DData,wx.ID_ANY,'%.3f'%(val),style=wx.TE_PROCESS_ENTER) |
|---|
| 2753 | Indx[sizeVal.GetId()] = [item,id] |
|---|
| 2754 | sizeVal.Bind(wx.EVT_TEXT_ENTER,OnSizeVal) |
|---|
| 2755 | sizeVal.Bind(wx.EVT_KILL_FOCUS,OnSizeVal) |
|---|
| 2756 | dataSizer.Add(sizeVal,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2757 | return dataSizer |
|---|
| 2758 | |
|---|
| 2759 | def GenStrainDataSizer(): |
|---|
| 2760 | Snames = G2spc.MustrainNames(SGData) |
|---|
| 2761 | numb = len(Snames) |
|---|
| 2762 | if len(UseList[item]['Mustrain'][4]) < numb: |
|---|
| 2763 | UseList[item]['Mustrain'][4] = numb*[0.0,] |
|---|
| 2764 | UseList[item]['Mustrain'][5] = numb*[False,] |
|---|
| 2765 | parms = zip(Snames,UseList[item]['Mustrain'][4],UseList[item]['Mustrain'][5],range(numb)) |
|---|
| 2766 | dataSizer = wx.FlexGridSizer(1,6,5,5) |
|---|
| 2767 | for Pa,val,ref,id in parms: |
|---|
| 2768 | strainRef = wx.CheckBox(DData,-1,label=Pa) |
|---|
| 2769 | strainRef.thisown = False |
|---|
| 2770 | strainRef.SetValue(ref) |
|---|
| 2771 | Indx[strainRef.GetId()] = [item,id] |
|---|
| 2772 | strainRef.Bind(wx.EVT_CHECKBOX, OnStrainRef) |
|---|
| 2773 | dataSizer.Add(strainRef,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2774 | strainVal = wx.TextCtrl(DData,wx.ID_ANY,'%.5f'%(val),style=wx.TE_PROCESS_ENTER) |
|---|
| 2775 | Indx[strainVal.GetId()] = [item,id] |
|---|
| 2776 | strainVal.Bind(wx.EVT_TEXT_ENTER,OnStrainVal) |
|---|
| 2777 | strainVal.Bind(wx.EVT_KILL_FOCUS,OnStrainVal) |
|---|
| 2778 | dataSizer.Add(strainVal,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2779 | return dataSizer |
|---|
| 2780 | |
|---|
| 2781 | def HstrainSizer(): |
|---|
| 2782 | hstrainSizer = wx.FlexGridSizer(1,6,5,5) |
|---|
| 2783 | Hsnames = G2spc.HStrainNames(SGData) |
|---|
| 2784 | parms = zip(Hsnames,UseList[item]['HStrain'][0],UseList[item]['HStrain'][1],range(len(Hsnames))) |
|---|
| 2785 | for Pa,val,ref,id in parms: |
|---|
| 2786 | hstrainRef = wx.CheckBox(DData,-1,label=Pa) |
|---|
| 2787 | hstrainRef.thisown = False |
|---|
| 2788 | hstrainRef.SetValue(ref) |
|---|
| 2789 | Indx[hstrainRef.GetId()] = [item,id] |
|---|
| 2790 | hstrainRef.Bind(wx.EVT_CHECKBOX, OnHstrainRef) |
|---|
| 2791 | hstrainSizer.Add(hstrainRef,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2792 | hstrainVal = wx.TextCtrl(DData,wx.ID_ANY,'%.5f'%(val),style=wx.TE_PROCESS_ENTER) |
|---|
| 2793 | Indx[hstrainVal.GetId()] = [item,id] |
|---|
| 2794 | hstrainVal.Bind(wx.EVT_TEXT_ENTER,OnHstrainVal) |
|---|
| 2795 | hstrainVal.Bind(wx.EVT_KILL_FOCUS,OnHstrainVal) |
|---|
| 2796 | hstrainSizer.Add(hstrainVal,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2797 | return hstrainSizer |
|---|
| 2798 | |
|---|
| 2799 | def PoTopSizer(POData): |
|---|
| 2800 | poSizer = wx.FlexGridSizer(1,6,5,5) |
|---|
| 2801 | choice = ['March-Dollase','Spherical harmonics'] |
|---|
| 2802 | POtype = choice[['MD','SH'].index(POData[0])] |
|---|
| 2803 | poSizer.Add(wx.StaticText(DData,-1,' Preferred orientation model '),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2804 | POType = wx.ComboBox(DData,wx.ID_ANY,value=POtype,choices=choice, |
|---|
| 2805 | style=wx.CB_READONLY|wx.CB_DROPDOWN) |
|---|
| 2806 | Indx[POType.GetId()] = item |
|---|
| 2807 | POType.Bind(wx.EVT_COMBOBOX, OnPOType) |
|---|
| 2808 | poSizer.Add(POType) |
|---|
| 2809 | if POData[0] == 'SH': |
|---|
| 2810 | poSizer.Add(wx.StaticText(DData,-1,' Harmonic order: '),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2811 | poOrder = wx.ComboBox(DData,wx.ID_ANY,value=str(POData[4]),choices=[str(2*i) for i in range(18)], |
|---|
| 2812 | style=wx.CB_READONLY|wx.CB_DROPDOWN) |
|---|
| 2813 | Indx[poOrder.GetId()] = item |
|---|
| 2814 | poOrder.Bind(wx.EVT_COMBOBOX,OnPOOrder) |
|---|
| 2815 | poSizer.Add(poOrder,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2816 | poRef = wx.CheckBox(DData,-1,label=' Refine? ') |
|---|
| 2817 | poRef.SetValue(POData[2]) |
|---|
| 2818 | Indx[poRef.GetId()] = item |
|---|
| 2819 | poRef.Bind(wx.EVT_CHECKBOX,OnPORef) |
|---|
| 2820 | poSizer.Add(poRef,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2821 | return poSizer |
|---|
| 2822 | |
|---|
| 2823 | def MDDataSizer(POData): |
|---|
| 2824 | poSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 2825 | poRef = wx.CheckBox(DData,-1,label=' March-Dollase ratio: ') |
|---|
| 2826 | poRef.SetValue(POData[2]) |
|---|
| 2827 | Indx[poRef.GetId()] = item |
|---|
| 2828 | poRef.Bind(wx.EVT_CHECKBOX,OnPORef) |
|---|
| 2829 | poSizer.Add(poRef,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2830 | poVal = wx.TextCtrl(DData,wx.ID_ANY, |
|---|
| 2831 | '%.3f'%(POData[1]),style=wx.TE_PROCESS_ENTER) |
|---|
| 2832 | Indx[poVal.GetId()] = item |
|---|
| 2833 | poVal.Bind(wx.EVT_TEXT_ENTER,OnPOVal) |
|---|
| 2834 | poVal.Bind(wx.EVT_KILL_FOCUS,OnPOVal) |
|---|
| 2835 | poSizer.Add(poVal,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2836 | poSizer.Add(wx.StaticText(DData,-1,' Unique axis, H K L: '),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2837 | h,k,l =POData[3] |
|---|
| 2838 | poAxis = wx.TextCtrl(DData,-1,'%3d %3d %3d'%(h,k,l),style=wx.TE_PROCESS_ENTER) |
|---|
| 2839 | Indx[poAxis.GetId()] = item |
|---|
| 2840 | poAxis.Bind(wx.EVT_TEXT_ENTER,OnPOAxis) |
|---|
| 2841 | poAxis.Bind(wx.EVT_KILL_FOCUS,OnPOAxis) |
|---|
| 2842 | poSizer.Add(poAxis,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2843 | return poSizer |
|---|
| 2844 | |
|---|
| 2845 | def SHDataSizer(POData): |
|---|
| 2846 | textJ = G2lat.textureIndex(POData[5]) |
|---|
| 2847 | mainSizer.Add(wx.StaticText(DData,-1,' Spherical harmonic coefficients: '+'Texture index: %.3f'%(textJ)),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2848 | mainSizer.Add((0,5),0) |
|---|
| 2849 | ODFSizer = wx.FlexGridSizer(2,8,2,2) |
|---|
| 2850 | ODFIndx = {} |
|---|
| 2851 | ODFkeys = POData[5].keys() |
|---|
| 2852 | ODFkeys.sort() |
|---|
| 2853 | for odf in ODFkeys: |
|---|
| 2854 | ODFSizer.Add(wx.StaticText(DData,-1,odf),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2855 | ODFval = wx.TextCtrl(DData,wx.ID_ANY,'%8.3f'%(POData[5][odf]),style=wx.TE_PROCESS_ENTER) |
|---|
| 2856 | ODFIndx[ODFval.GetId()] = odf |
|---|
| 2857 | # ODFval.Bind(wx.EVT_TEXT_ENTER,OnODFValue) |
|---|
| 2858 | # ODFval.Bind(wx.EVT_KILL_FOCUS,OnODFValue) |
|---|
| 2859 | ODFSizer.Add(ODFval,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2860 | return ODFSizer |
|---|
| 2861 | |
|---|
| 2862 | def ExtSizer(): |
|---|
| 2863 | extSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 2864 | extRef = wx.CheckBox(DData,-1,label=' Extinction: ') |
|---|
| 2865 | extRef.SetValue(UseList[item]['Extinction'][1]) |
|---|
| 2866 | Indx[extRef.GetId()] = item |
|---|
| 2867 | extRef.Bind(wx.EVT_CHECKBOX, OnExtRef) |
|---|
| 2868 | extSizer.Add(extRef,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2869 | extVal = wx.TextCtrl(DData,wx.ID_ANY, |
|---|
| 2870 | '%.2f'%(UseList[item]['Extinction'][0]),style=wx.TE_PROCESS_ENTER) |
|---|
| 2871 | Indx[extVal.GetId()] = item |
|---|
| 2872 | extVal.Bind(wx.EVT_TEXT_ENTER,OnExtVal) |
|---|
| 2873 | extVal.Bind(wx.EVT_KILL_FOCUS,OnExtVal) |
|---|
| 2874 | extSizer.Add(extVal,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2875 | return extSizer |
|---|
| 2876 | |
|---|
| 2877 | if DData.GetSizer(): |
|---|
| 2878 | DData.GetSizer().Clear(True) |
|---|
| 2879 | mainSizer = wx.BoxSizer(wx.VERTICAL) |
|---|
| 2880 | mainSizer.Add(wx.StaticText(DData,-1,'Histogram data for '+PhaseName+':'),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2881 | mainSizer.Add(PlotSizer()) |
|---|
| 2882 | |
|---|
| 2883 | for item in keyList: |
|---|
| 2884 | histData = UseList[item] |
|---|
| 2885 | |
|---|
| 2886 | showSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 2887 | showData = wx.CheckBox(DData,-1,label=' Show '+item) |
|---|
| 2888 | showData.SetValue(UseList[item]['Show']) |
|---|
| 2889 | Indx[showData.GetId()] = item |
|---|
| 2890 | showData.Bind(wx.EVT_CHECKBOX, OnShowData) |
|---|
| 2891 | showSizer.Add(showData,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2892 | copyData = wx.Button(DData,-1,label=' Copy?') |
|---|
| 2893 | Indx[copyData.GetId()] = item |
|---|
| 2894 | copyData.Bind(wx.EVT_BUTTON,OnCopyData) |
|---|
| 2895 | showSizer.Add(copyData,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2896 | mainSizer.Add((5,5),0) |
|---|
| 2897 | mainSizer.Add(showSizer,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2898 | mainSizer.Add((0,5),0) |
|---|
| 2899 | |
|---|
| 2900 | if UseList[item]['Show']: |
|---|
| 2901 | mainSizer.Add(ScaleSizer()) |
|---|
| 2902 | mainSizer.Add((0,5),0) |
|---|
| 2903 | |
|---|
| 2904 | if item[:4] == 'PWDR' and UseList[item]['Show']: |
|---|
| 2905 | if UseList[item]['Size'][0] == 'isotropic': |
|---|
| 2906 | isoSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 2907 | isoSizer.Add(TopSizer(' Size model: ',['isotropic','uniaxial','ellipsoidal'], |
|---|
| 2908 | 'Size',OnSizeType),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2909 | isoSizer.Add(IsoSizer(u' Cryst. size(\xb5m): ','Size','%.3f', |
|---|
| 2910 | OnSizeVal,OnSizeRef),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2911 | mainSizer.Add(isoSizer) |
|---|
| 2912 | elif UseList[item]['Size'][0] == 'uniaxial': |
|---|
| 2913 | uniSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 2914 | uniSizer.Add(TopSizer(' Size model: ',['isotropic','uniaxial','ellipsoidal'], |
|---|
| 2915 | 'Size',OnSizeType),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2916 | uniSizer.Add(UniSizer('Size',OnSizeAxis),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2917 | mainSizer.Add(uniSizer) |
|---|
| 2918 | mainSizer.Add(UniDataSizer(u'size(\xb5m): ','Size','%.3f',OnSizeVal,OnSizeRef)) |
|---|
| 2919 | elif UseList[item]['Size'][0] == 'ellipsoidal': |
|---|
| 2920 | ellSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 2921 | ellSizer.Add(TopSizer(' Size model: ',['isotropic','uniaxial','ellipsoidal'], |
|---|
| 2922 | 'Size',OnSizeType),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2923 | ellSizer.Add(wx.StaticText(DData,-1,u' Coefficients(\xb5m): '),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2924 | mainSizer.Add(ellSizer) |
|---|
| 2925 | mainSizer.Add(EllSizeDataSizer()) |
|---|
| 2926 | mainSizer.Add((0,5),0) |
|---|
| 2927 | |
|---|
| 2928 | if UseList[item]['Mustrain'][0] == 'isotropic': |
|---|
| 2929 | isoSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 2930 | isoSizer.Add(TopSizer(' Mustrain model: ',['isotropic','uniaxial','generalized',], |
|---|
| 2931 | 'Mustrain',OnStrainType),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2932 | isoSizer.Add(IsoSizer(' microstrain: ','Mustrain','%.1f', |
|---|
| 2933 | OnStrainVal,OnStrainRef),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2934 | mainSizer.Add(isoSizer) |
|---|
| 2935 | mainSizer.Add((0,5),0) |
|---|
| 2936 | elif UseList[item]['Mustrain'][0] == 'uniaxial': |
|---|
| 2937 | uniSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 2938 | uniSizer.Add(TopSizer(' Mustrain model: ',['isotropic','uniaxial','generalized',], |
|---|
| 2939 | 'Mustrain',OnStrainType),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2940 | uniSizer.Add(UniSizer('Mustrain',OnStrainAxis),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2941 | mainSizer.Add(uniSizer) |
|---|
| 2942 | mainSizer.Add(UniDataSizer('mustrain: ','Mustrain','%.1f',OnStrainVal,OnStrainRef)) |
|---|
| 2943 | elif UseList[item]['Mustrain'][0] == 'generalized': |
|---|
| 2944 | genSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 2945 | genSizer.Add(TopSizer(' Mustrain model: ',['isotropic','uniaxial','generalized',], |
|---|
| 2946 | 'Mustrain',OnStrainType),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2947 | genSizer.Add(wx.StaticText(DData,-1,' Coefficients: '),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2948 | mainSizer.Add(genSizer) |
|---|
| 2949 | mainSizer.Add(GenStrainDataSizer()) |
|---|
| 2950 | mainSizer.Add((0,5),0) |
|---|
| 2951 | |
|---|
| 2952 | mainSizer.Add(wx.StaticText(DData,-1,' Hydrostatic/elastic strain:')) |
|---|
| 2953 | mainSizer.Add(HstrainSizer()) |
|---|
| 2954 | |
|---|
| 2955 | #texture 'Pref. Ori.':['MD',1.0,False,[0,0,1],0,[]] last two for 'SH' are SHorder & coeff |
|---|
| 2956 | poSizer = wx.BoxSizer(wx.VERTICAL) |
|---|
| 2957 | POData = UseList[item]['Pref.Ori.'] |
|---|
| 2958 | poSizer.Add(PoTopSizer(POData)) |
|---|
| 2959 | if POData[0] == 'MD': |
|---|
| 2960 | poSizer.Add(MDDataSizer(POData)) |
|---|
| 2961 | else: #'SH' |
|---|
| 2962 | if POData[4]: #SH order > 0 |
|---|
| 2963 | poSizer.Add(SHDataSizer(POData)) |
|---|
| 2964 | |
|---|
| 2965 | mainSizer.Add(poSizer) |
|---|
| 2966 | mainSizer.Add((0,5),0) |
|---|
| 2967 | #Extinction 'Extinction':[0.0,False] |
|---|
| 2968 | mainSizer.Add(ExtSizer()) |
|---|
| 2969 | mainSizer.Add((0,5),0) |
|---|
| 2970 | elif item[:4] == 'HKLF' and UseList[item]['Show']: |
|---|
| 2971 | pass |
|---|
| 2972 | mainSizer.Add((5,5),0) |
|---|
| 2973 | |
|---|
| 2974 | DData.SetSizer(mainSizer,True) |
|---|
| 2975 | mainSizer.FitInside(G2frame.dataFrame) |
|---|
| 2976 | Size = mainSizer.GetMinSize() |
|---|
| 2977 | Size[0] += 40 |
|---|
| 2978 | Size[1] = max(Size[1],250) + 20 |
|---|
| 2979 | DData.SetSize(Size) |
|---|
| 2980 | DData.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1) |
|---|
| 2981 | Size[1] = min(Size[1],450) |
|---|
| 2982 | G2frame.dataFrame.setSizePosLeft(Size) |
|---|
| 2983 | |
|---|
| 2984 | def OnHklfAdd(event): |
|---|
| 2985 | UseList = data['Histograms'] |
|---|
| 2986 | keyList = UseList.keys() |
|---|
| 2987 | TextList = [] |
|---|
| 2988 | if G2frame.PatternTree.GetCount(): |
|---|
| 2989 | item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root) |
|---|
| 2990 | while item: |
|---|
| 2991 | name = G2frame.PatternTree.GetItemText(item) |
|---|
| 2992 | if name not in keyList and 'HKLF' in name: |
|---|
| 2993 | TextList.append(name) |
|---|
| 2994 | item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie) |
|---|
| 2995 | dlg = wx.MultiChoiceDialog(G2frame, 'Which new data to use?', 'Use data', TextList, wx.CHOICEDLG_STYLE) |
|---|
| 2996 | try: |
|---|
| 2997 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 2998 | result = dlg.GetSelections() |
|---|
| 2999 | for i in result: |
|---|
| 3000 | histoName = TextList[i] |
|---|
| 3001 | UseList[histoName] = {'Histogram':histoName,'Show':False,'Scale':[1.0,True], |
|---|
| 3002 | 'Extinction':['Lorentzian','Secondary Type I',{'Eg':[0.0,False]},]} |
|---|
| 3003 | data['Histograms'] = UseList |
|---|
| 3004 | wx.CallAfter(UpdateDData) |
|---|
| 3005 | finally: |
|---|
| 3006 | dlg.Destroy() |
|---|
| 3007 | |
|---|
| 3008 | def OnPwdrAdd(event): |
|---|
| 3009 | generalData = data['General'] |
|---|
| 3010 | SGData = generalData['SGData'] |
|---|
| 3011 | UseList = data['Histograms'] |
|---|
| 3012 | newList = [] |
|---|
| 3013 | NShkl = len(G2spc.MustrainNames(SGData)) |
|---|
| 3014 | NDij = len(G2spc.HStrainNames(SGData)) |
|---|
| 3015 | keyList = UseList.keys() |
|---|
| 3016 | TextList = ['All PWDR'] |
|---|
| 3017 | if G2frame.PatternTree.GetCount(): |
|---|
| 3018 | item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root) |
|---|
| 3019 | while item: |
|---|
| 3020 | name = G2frame.PatternTree.GetItemText(item) |
|---|
| 3021 | if name not in keyList and 'PWDR' in name: |
|---|
| 3022 | TextList.append(name) |
|---|
| 3023 | item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie) |
|---|
| 3024 | dlg = wx.MultiChoiceDialog(G2frame, 'Which new data to use?', 'Use data', TextList, wx.CHOICEDLG_STYLE) |
|---|
| 3025 | try: |
|---|
| 3026 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 3027 | result = dlg.GetSelections() |
|---|
| 3028 | for i in result: newList.append(TextList[i]) |
|---|
| 3029 | if 'All PWDR' in newList: |
|---|
| 3030 | newList = TextList[1:] |
|---|
| 3031 | for histoName in newList: |
|---|
| 3032 | pId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,histoName) |
|---|
| 3033 | UseList[histoName] = {'Histogram':histoName,'Show':False, |
|---|
| 3034 | 'Scale':[1.0,False],'Pref.Ori.':['MD',1.0,False,[0,0,1],0,{}], |
|---|
| 3035 | 'Size':['isotropic',[4.,4.,],[False,False],[0,0,1],[4.,4.,4.,0.,0.,0.],6*[False,]], |
|---|
| 3036 | 'Mustrain':['isotropic',[1000.0,1000.0],[False,False],[0,0,1], |
|---|
| 3037 | NShkl*[0.01,],NShkl*[False,]], |
|---|
| 3038 | 'HStrain':[NDij*[0.0,],NDij*[False,]], |
|---|
| 3039 | 'Extinction':[0.0,False]} |
|---|
| 3040 | refList = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,pId,'Reflection Lists')) |
|---|
| 3041 | refList[generalData['Name']] = [] |
|---|
| 3042 | data['Histograms'] = UseList |
|---|
| 3043 | wx.CallAfter(UpdateDData) |
|---|
| 3044 | finally: |
|---|
| 3045 | dlg.Destroy() |
|---|
| 3046 | |
|---|
| 3047 | def OnDataDelete(event): |
|---|
| 3048 | UseList = data['Histograms'] |
|---|
| 3049 | keyList = ['All',]+UseList.keys() |
|---|
| 3050 | keyList.sort() |
|---|
| 3051 | DelList = [] |
|---|
| 3052 | if UseList: |
|---|
| 3053 | DelList = [] |
|---|
| 3054 | dlg = wx.MultiChoiceDialog(G2frame, |
|---|
| 3055 | 'Which histogram to delete from this phase?', 'Delete histogram', |
|---|
| 3056 | keyList, wx.CHOICEDLG_STYLE) |
|---|
| 3057 | try: |
|---|
| 3058 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 3059 | result = dlg.GetSelections() |
|---|
| 3060 | for i in result: |
|---|
| 3061 | DelList.append(keyList[i]) |
|---|
| 3062 | if 'All' in DelList: |
|---|
| 3063 | DelList = keyList[1:] |
|---|
| 3064 | for i in DelList: |
|---|
| 3065 | del UseList[i] |
|---|
| 3066 | wx.CallAfter(UpdateDData) |
|---|
| 3067 | finally: |
|---|
| 3068 | dlg.Destroy() |
|---|
| 3069 | |
|---|
| 3070 | def FillPawleyReflectionsGrid(): |
|---|
| 3071 | |
|---|
| 3072 | def KeyEditPawleyGrid(event): |
|---|
| 3073 | colList = G2frame.PawleyRefl.GetSelectedCols() |
|---|
| 3074 | PawleyPeaks = data['Pawley ref'] |
|---|
| 3075 | if event.GetKeyCode() == wx.WXK_RETURN: |
|---|
| 3076 | event.Skip(True) |
|---|
| 3077 | elif event.GetKeyCode() == wx.WXK_CONTROL: |
|---|
| 3078 | event.Skip(True) |
|---|
| 3079 | elif event.GetKeyCode() == wx.WXK_SHIFT: |
|---|
| 3080 | event.Skip(True) |
|---|
| 3081 | elif colList: |
|---|
| 3082 | G2frame.PawleyRefl.ClearSelection() |
|---|
| 3083 | key = event.GetKeyCode() |
|---|
| 3084 | for col in colList: |
|---|
| 3085 | if PawleyTable.GetTypeName(0,col) == wg.GRID_VALUE_BOOL: |
|---|
| 3086 | if key == 89: #'Y' |
|---|
| 3087 | for row in range(PawleyTable.GetNumberRows()): PawleyPeaks[row][col]=True |
|---|
| 3088 | elif key == 78: #'N' |
|---|
| 3089 | for row in range(PawleyTable.GetNumberRows()): PawleyPeaks[row][col]=False |
|---|
| 3090 | FillPawleyReflectionsGrid() |
|---|
| 3091 | |
|---|
| 3092 | if 'Pawley ref' in data: |
|---|
| 3093 | PawleyPeaks = data['Pawley ref'] |
|---|
| 3094 | rowLabels = [] |
|---|
| 3095 | for i in range(len(PawleyPeaks)): rowLabels.append(str(i)) |
|---|
| 3096 | colLabels = ['h','k','l','mul','d','refine','Fsq(hkl)','sig(Fsq)'] |
|---|
| 3097 | Types = 4*[wg.GRID_VALUE_LONG,]+[wg.GRID_VALUE_FLOAT+':10,4',wg.GRID_VALUE_BOOL,]+ \ |
|---|
| 3098 | 2*[wg.GRID_VALUE_FLOAT+':10,2',] |
|---|
| 3099 | PawleyTable = G2gd.Table(PawleyPeaks,rowLabels=rowLabels,colLabels=colLabels,types=Types) |
|---|
| 3100 | G2frame.PawleyRefl.SetTable(PawleyTable, True) |
|---|
| 3101 | G2frame.PawleyRefl.Bind(wx.EVT_KEY_DOWN, KeyEditPawleyGrid) |
|---|
| 3102 | for r in range(G2frame.PawleyRefl.GetNumberRows()): |
|---|
| 3103 | for c in range(G2frame.PawleyRefl.GetNumberCols()): |
|---|
| 3104 | if c in [5,6]: |
|---|
| 3105 | G2frame.PawleyRefl.SetReadOnly(r,c,isReadOnly=False) |
|---|
| 3106 | else: |
|---|
| 3107 | G2frame.PawleyRefl.SetCellStyle(r,c,VERY_LIGHT_GREY,True) |
|---|
| 3108 | G2frame.PawleyRefl.SetMargins(0,0) |
|---|
| 3109 | G2frame.PawleyRefl.AutoSizeColumns(False) |
|---|
| 3110 | G2frame.dataFrame.setSizePosLeft([500,300]) |
|---|
| 3111 | |
|---|
| 3112 | def OnPawleyLoad(event): |
|---|
| 3113 | generalData = data['General'] |
|---|
| 3114 | dmin = generalData['Pawley dmin'] |
|---|
| 3115 | cell = generalData['Cell'][1:7] |
|---|
| 3116 | A = G2lat.cell2A(cell) |
|---|
| 3117 | SGData = generalData['SGData'] |
|---|
| 3118 | HKLd = np.array(G2lat.GenHLaue(dmin,SGData,A)) |
|---|
| 3119 | PawleyPeaks = [] |
|---|
| 3120 | wx.BeginBusyCursor() |
|---|
| 3121 | try: |
|---|
| 3122 | for h,k,l,d in HKLd: |
|---|
| 3123 | ext,mul = G2spc.GenHKLf([h,k,l],SGData)[:2] |
|---|
| 3124 | if not ext: |
|---|
| 3125 | PawleyPeaks.append([h,k,l,mul,d,False,100.0,1.0]) |
|---|
| 3126 | finally: |
|---|
| 3127 | wx.EndBusyCursor() |
|---|
| 3128 | data['Pawley ref'] = PawleyPeaks |
|---|
| 3129 | FillPawleyReflectionsGrid() |
|---|
| 3130 | |
|---|
| 3131 | def OnPawleyEstimate(event): |
|---|
| 3132 | try: |
|---|
| 3133 | Refs = data['Pawley ref'] |
|---|
| 3134 | Histograms = data['Histograms'] |
|---|
| 3135 | except KeyError: |
|---|
| 3136 | print '**** Error - no histograms defined for this phase ****' |
|---|
| 3137 | return |
|---|
| 3138 | HistoNames = Histograms.keys() |
|---|
| 3139 | PatternId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,HistoNames[0]) |
|---|
| 3140 | xdata = G2frame.PatternTree.GetItemPyData(PatternId)[1] |
|---|
| 3141 | Inst = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Instrument Parameters')) |
|---|
| 3142 | Inst = dict(zip(Inst[3],Inst[1])) |
|---|
| 3143 | Sample = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Sample Parameters')) |
|---|
| 3144 | if 'Lam' in Inst: |
|---|
| 3145 | wave = Inst['Lam'] |
|---|
| 3146 | else: |
|---|
| 3147 | wave = Inst['Lam1'] |
|---|
| 3148 | |
|---|
| 3149 | posCorr = Inst['Zero'] |
|---|
| 3150 | const = 9.e-2/(np.pi*Sample['Gonio. radius']) #shifts in microns |
|---|
| 3151 | |
|---|
| 3152 | for ref in Refs: |
|---|
| 3153 | pos = 2.0*asind(wave/(2.0*ref[4])) |
|---|
| 3154 | if 'Bragg' in Sample['Type']: |
|---|
| 3155 | pos -= const*(4.*Sample['Shift'][0]*cosd(pos/2.0)+ \ |
|---|
| 3156 | Sample['Transparency'][0]*sind(pos)*100.0) #trans(=1/mueff) in cm |
|---|
| 3157 | else: #Debye-Scherrer - simple but maybe not right |
|---|
| 3158 | pos -= const*(Sample['DisplaceX'][0]*cosd(pos)+Sample['DisplaceY'][0]*sind(pos)) |
|---|
| 3159 | indx = np.searchsorted(xdata[0],pos) |
|---|
| 3160 | try: |
|---|
| 3161 | ref[6] = xdata[1][indx] |
|---|
| 3162 | except IndexError: |
|---|
| 3163 | pass |
|---|
| 3164 | FillPawleyReflectionsGrid() |
|---|
| 3165 | |
|---|
| 3166 | def OnPawleyDelete(event): |
|---|
| 3167 | dlg = wx.MessageDialog(G2frame,'Do you really want to delete Pawley reflections?','Delete', |
|---|
| 3168 | wx.YES_NO | wx.ICON_QUESTION) |
|---|
| 3169 | try: |
|---|
| 3170 | result = dlg.ShowModal() |
|---|
| 3171 | finally: |
|---|
| 3172 | dlg.Destroy() |
|---|
| 3173 | if result == wx.ID_YES: |
|---|
| 3174 | data['Pawley ref'] = [] |
|---|
| 3175 | FillPawleyReflectionsGrid() |
|---|
| 3176 | |
|---|
| 3177 | def OnFourierMaps(event): |
|---|
| 3178 | generalData = data['General'] |
|---|
| 3179 | if not generalData['Map']['MapType']: |
|---|
| 3180 | print '**** ERROR - Fourier map not defined' |
|---|
| 3181 | return |
|---|
| 3182 | print 'Calculate Fourier maps' |
|---|
| 3183 | print generalData['Map'] |
|---|
| 3184 | |
|---|
| 3185 | def OnTextureRefine(event): |
|---|
| 3186 | print 'refine texture?' |
|---|
| 3187 | event.Skip() |
|---|
| 3188 | |
|---|
| 3189 | def OnTextureClear(event): |
|---|
| 3190 | print 'clear texture?' |
|---|
| 3191 | event.Skip() |
|---|
| 3192 | |
|---|
| 3193 | def OnPageChanged(event): |
|---|
| 3194 | page = event.GetSelection() |
|---|
| 3195 | text = G2frame.dataDisplay.GetPageText(page) |
|---|
| 3196 | if text == 'Atoms': |
|---|
| 3197 | G2frame.dataFrame.SetMenuBar(G2frame.dataFrame.AtomsMenu) |
|---|
| 3198 | G2frame.dataFrame.Bind(wx.EVT_MENU, OnAtomAdd, id=G2gd.wxID_ATOMSEDITADD) |
|---|
| 3199 | G2frame.dataFrame.Bind(wx.EVT_MENU, OnAtomTestAdd, id=G2gd.wxID_ATOMSTESTADD) |
|---|
| 3200 | G2frame.dataFrame.Bind(wx.EVT_MENU, OnAtomInsert, id=G2gd.wxID_ATOMSEDITINSERT) |
|---|
| 3201 | G2frame.dataFrame.Bind(wx.EVT_MENU, OnAtomTestInsert, id=G2gd.wxID_ATONTESTINSERT) |
|---|
| 3202 | G2frame.dataFrame.Bind(wx.EVT_MENU, AtomDelete, id=G2gd.wxID_ATOMSEDITDELETE) |
|---|
| 3203 | G2frame.dataFrame.Bind(wx.EVT_MENU, AtomRefine, id=G2gd.wxID_ATOMSREFINE) |
|---|
| 3204 | G2frame.dataFrame.Bind(wx.EVT_MENU, AtomModify, id=G2gd.wxID_ATOMSMODIFY) |
|---|
| 3205 | G2frame.dataFrame.Bind(wx.EVT_MENU, AtomTransform, id=G2gd.wxID_ATOMSTRANSFORM) |
|---|
| 3206 | G2frame.dataFrame.Bind(wx.EVT_MENU, OnReloadDrawAtoms, id=G2gd.wxID_RELOADDRAWATOMS) |
|---|
| 3207 | G2frame.dataFrame.Bind(wx.EVT_MENU, OnDistAngle, id=G2gd.wxID_ATOMSDISAGL) |
|---|
| 3208 | FillAtomsGrid() |
|---|
| 3209 | elif text == 'General': |
|---|
| 3210 | G2frame.dataFrame.SetMenuBar(G2frame.dataFrame.DataGeneral) |
|---|
| 3211 | G2frame.dataFrame.Bind(wx.EVT_MENU, OnFourierMaps, id=G2gd.wxID_FOURCALC) |
|---|
| 3212 | UpdateGeneral() |
|---|
| 3213 | elif text == 'Data': |
|---|
| 3214 | G2frame.dataFrame.SetMenuBar(G2frame.dataFrame.DataMenu) |
|---|
| 3215 | G2frame.dataFrame.Bind(wx.EVT_MENU, OnPwdrAdd, id=G2gd.wxID_PWDRADD) |
|---|
| 3216 | G2frame.dataFrame.Bind(wx.EVT_MENU, OnHklfAdd, id=G2gd.wxID_HKLFADD) |
|---|
| 3217 | G2frame.dataFrame.Bind(wx.EVT_MENU, OnDataDelete, id=G2gd.wxID_DATADELETE) |
|---|
| 3218 | UpdateDData() |
|---|
| 3219 | G2plt.PlotSizeStrainPO(G2frame,data,Start=True) |
|---|
| 3220 | elif text == 'Draw Options': |
|---|
| 3221 | G2frame.dataFrame.SetMenuBar(G2frame.dataFrame.DataDrawOptions) |
|---|
| 3222 | UpdateDrawOptions() |
|---|
| 3223 | G2plt.PlotStructure(G2frame,data) |
|---|
| 3224 | elif text == 'Draw Atoms': |
|---|
| 3225 | G2frame.dataFrame.SetMenuBar(G2frame.dataFrame.DrawAtomsMenu) |
|---|
| 3226 | G2frame.dataFrame.Bind(wx.EVT_MENU, DrawAtomStyle, id=G2gd.wxID_DRAWATOMSTYLE) |
|---|
| 3227 | G2frame.dataFrame.Bind(wx.EVT_MENU, DrawAtomLabel, id=G2gd.wxID_DRAWATOMLABEL) |
|---|
| 3228 | G2frame.dataFrame.Bind(wx.EVT_MENU, DrawAtomColor, id=G2gd.wxID_DRAWATOMCOLOR) |
|---|
| 3229 | G2frame.dataFrame.Bind(wx.EVT_MENU, ResetAtomColors, id=G2gd.wxID_DRAWATOMRESETCOLOR) |
|---|
| 3230 | G2frame.dataFrame.Bind(wx.EVT_MENU, SetViewPoint, id=G2gd.wxID_DRAWVIEWPOINT) |
|---|
| 3231 | G2frame.dataFrame.Bind(wx.EVT_MENU, AddSymEquiv, id=G2gd.wxID_DRAWADDEQUIV) |
|---|
| 3232 | G2frame.dataFrame.Bind(wx.EVT_MENU, TransformSymEquiv, id=G2gd.wxID_DRAWTRANSFORM) |
|---|
| 3233 | G2frame.dataFrame.Bind(wx.EVT_MENU, FillCoordSphere, id=G2gd.wxID_DRAWFILLCOORD) |
|---|
| 3234 | G2frame.dataFrame.Bind(wx.EVT_MENU, FillUnitCell, id=G2gd.wxID_DRAWFILLCELL) |
|---|
| 3235 | G2frame.dataFrame.Bind(wx.EVT_MENU, DrawAtomsDelete, id=G2gd.wxID_DRAWDELETE) |
|---|
| 3236 | G2frame.dataFrame.Bind(wx.EVT_MENU, OnDrawDAT, id=G2gd.wxID_DRAWDISAGLTOR) |
|---|
| 3237 | G2frame.dataFrame.Bind(wx.EVT_MENU, OnDrawPlane, id=G2gd.wxID_DRAWPLANE) |
|---|
| 3238 | UpdateDrawAtoms() |
|---|
| 3239 | G2plt.PlotStructure(G2frame,data) |
|---|
| 3240 | elif text == 'Pawley reflections': |
|---|
| 3241 | G2frame.dataFrame.SetMenuBar(G2frame.dataFrame.PawleyMenu) |
|---|
| 3242 | G2frame.dataFrame.Bind(wx.EVT_MENU, OnPawleyLoad, id=G2gd.wxID_PAWLEYLOAD) |
|---|
| 3243 | G2frame.dataFrame.Bind(wx.EVT_MENU, OnPawleyEstimate, id=G2gd.wxID_PAWLEYESTIMATE) |
|---|
| 3244 | G2frame.dataFrame.Bind(wx.EVT_MENU, OnPawleyDelete, id=G2gd.wxID_PAWLEYDELETE) |
|---|
| 3245 | FillPawleyReflectionsGrid() |
|---|
| 3246 | elif text == 'Texture': |
|---|
| 3247 | G2frame.dataFrame.SetMenuBar(G2frame.dataFrame.TextureMenu) |
|---|
| 3248 | G2frame.dataFrame.Bind(wx.EVT_MENU, OnTextureRefine, id=G2gd.wxID_REFINETEXTURE) |
|---|
| 3249 | G2frame.dataFrame.Bind(wx.EVT_MENU, OnTextureClear, id=G2gd.wxID_CLEARTEXTURE) |
|---|
| 3250 | UpdateTexture() |
|---|
| 3251 | G2plt.PlotTexture(G2frame,data,Start=True) |
|---|
| 3252 | else: |
|---|
| 3253 | G2frame.dataFrame.SetMenuBar(G2frame.dataFrame.BlankMenu) |
|---|
| 3254 | event.Skip() |
|---|
| 3255 | |
|---|
| 3256 | General = wx.Window(G2frame.dataDisplay) |
|---|
| 3257 | G2frame.dataDisplay.AddPage(General,'General') |
|---|
| 3258 | G2frame.dataFrame.SetMenuBar(G2frame.dataFrame.DataGeneral) |
|---|
| 3259 | G2frame.dataFrame.Bind(wx.EVT_MENU, OnFourierMaps, id=G2gd.wxID_FOURCALC) |
|---|
| 3260 | SetupGeneral() |
|---|
| 3261 | GeneralData = data['General'] |
|---|
| 3262 | UpdateGeneral() |
|---|
| 3263 | |
|---|
| 3264 | if GeneralData['Type'] == 'Pawley': |
|---|
| 3265 | DData = wx.ScrolledWindow(G2frame.dataDisplay) |
|---|
| 3266 | G2frame.dataDisplay.AddPage(DData,'Data') |
|---|
| 3267 | G2frame.PawleyRefl = G2gd.GSGrid(G2frame.dataDisplay) |
|---|
| 3268 | G2frame.dataDisplay.AddPage(G2frame.PawleyRefl,'Pawley reflections') |
|---|
| 3269 | # Texture = wx.ScrolledWindow(G2frame.dataDisplay) |
|---|
| 3270 | # G2frame.dataDisplay.AddPage(Texture,'Texture') |
|---|
| 3271 | else: |
|---|
| 3272 | DData = wx.ScrolledWindow(G2frame.dataDisplay) |
|---|
| 3273 | G2frame.dataDisplay.AddPage(DData,'Data') |
|---|
| 3274 | Texture = wx.ScrolledWindow(G2frame.dataDisplay) |
|---|
| 3275 | G2frame.dataDisplay.AddPage(Texture,'Texture') |
|---|
| 3276 | Atoms = G2gd.GSGrid(G2frame.dataDisplay) |
|---|
| 3277 | G2frame.dataDisplay.AddPage(Atoms,'Atoms') |
|---|
| 3278 | drawOptions = wx.Window(G2frame.dataDisplay) |
|---|
| 3279 | G2frame.dataDisplay.AddPage(drawOptions,'Draw Options') |
|---|
| 3280 | drawAtoms = G2gd.GSGrid(G2frame.dataDisplay) |
|---|
| 3281 | G2frame.dataDisplay.AddPage(drawAtoms,'Draw Atoms') |
|---|
| 3282 | |
|---|
| 3283 | G2frame.dataDisplay.Bind(wx.EVT_NOTEBOOK_PAGE_CHANGED, OnPageChanged) |
|---|
| 3284 | G2frame.dataDisplay.SetSelection(oldPage) |
|---|
| 3285 | |
|---|
| 3286 | |
|---|
