| 1 | #GSASII - phase data display routines |
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| 2 | ########### SVN repository information ################### |
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| 3 | # $Date: 2011-10-27 19:12:00 +0000 (Thu, 27 Oct 2011) $ |
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| 4 | # $Author: vondreele $ |
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| 5 | # $Revision: 402 $ |
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| 6 | # $URL: trunk/GSASIIphsGUI.py $ |
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| 7 | # $Id: GSASIIphsGUI.py 402 2011-10-27 19:12:00Z 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 GSASIIplot as G2plt |
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| 23 | import GSASIIgrid as G2gd |
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| 24 | import GSASIIIO as G2IO |
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| 25 | import numpy as np |
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| 26 | import numpy.linalg as nl |
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| 27 | |
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| 28 | VERY_LIGHT_GREY = wx.Colour(235,235,235) |
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| 29 | WHITE = wx.Colour(255,255,255) |
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| 30 | BLACK = wx.Colour(0,0,0) |
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| 31 | |
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| 32 | # trig functions in degrees |
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| 33 | sind = lambda x: math.sin(x*math.pi/180.) |
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| 34 | tand = lambda x: math.tan(x*math.pi/180.) |
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| 35 | cosd = lambda x: math.cos(x*math.pi/180.) |
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| 36 | asind = lambda x: 180.*math.asin(x)/math.pi |
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| 37 | |
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| 38 | class SymOpDialog(wx.Dialog): |
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| 39 | def __init__(self,parent,SGData,New=True): |
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| 40 | wx.Dialog.__init__(self,parent,-1,'Select symmetry operator', |
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| 41 | pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE) |
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| 42 | panel = wx.Panel(self) |
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| 43 | self.SGData = SGData |
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| 44 | self.New = New |
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| 45 | self.OpSelected = [0,0,0,[0,0,0],False] |
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| 46 | mainSizer = wx.BoxSizer(wx.VERTICAL) |
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| 47 | mainSizer.Add((5,5),0) |
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| 48 | if SGData['SGInv']: |
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| 49 | choice = ['No','Yes'] |
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| 50 | self.inv = wx.RadioBox(panel,-1,'Choose inversion?',choices=choice) |
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| 51 | self.inv.Bind(wx.EVT_RADIOBOX, self.OnOpSelect) |
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| 52 | mainSizer.Add(self.inv,0,wx.ALIGN_CENTER_VERTICAL) |
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| 53 | mainSizer.Add((5,5),0) |
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| 54 | if SGData['SGLatt'] != 'P': |
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| 55 | LattOp = G2spc.Latt2text(SGData['SGLatt']).split(';') |
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| 56 | self.latt = wx.RadioBox(panel,-1,'Choose cell centering?',choices=LattOp) |
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| 57 | self.latt.Bind(wx.EVT_RADIOBOX, self.OnOpSelect) |
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| 58 | mainSizer.Add(self.latt,0,wx.ALIGN_CENTER_VERTICAL) |
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| 59 | mainSizer.Add((5,5),0) |
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| 60 | if SGData['SGLaue'] in ['-1','2/m','mmm','4/m','4/mmm']: |
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| 61 | Ncol = 2 |
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| 62 | else: |
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| 63 | Ncol = 3 |
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| 64 | OpList = [] |
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| 65 | for M,T in SGData['SGOps']: |
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| 66 | OpList.append(G2spc.MT2text(M,T)) |
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| 67 | self.oprs = wx.RadioBox(panel,-1,'Choose space group operator?',choices=OpList, |
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| 68 | majorDimension=Ncol) |
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| 69 | self.oprs.Bind(wx.EVT_RADIOBOX, self.OnOpSelect) |
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| 70 | mainSizer.Add(self.oprs,0,wx.ALIGN_CENTER_VERTICAL) |
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| 71 | mainSizer.Add((5,5),0) |
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| 72 | mainSizer.Add(wx.StaticText(panel,-1," Choose unit cell?"),0,wx.ALIGN_CENTER_VERTICAL) |
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| 73 | mainSizer.Add((5,5),0) |
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| 74 | cellSizer = wx.BoxSizer(wx.HORIZONTAL) |
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| 75 | cellSizer.Add((5,0),0) |
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| 76 | cellName = ['X','Y','Z'] |
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| 77 | self.cell = [] |
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| 78 | for i in range(3): |
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| 79 | self.cell.append(wx.SpinCtrl(panel,-1,cellName[i],size=wx.Size(50,20))) |
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| 80 | self.cell[-1].SetRange(-3,3) |
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| 81 | self.cell[-1].SetValue(0) |
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| 82 | self.cell[-1].Bind(wx.EVT_SPINCTRL, self.OnOpSelect) |
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| 83 | cellSizer.Add(self.cell[-1],0,wx.ALIGN_CENTER_VERTICAL) |
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| 84 | mainSizer.Add(cellSizer,0,) |
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| 85 | if self.New: |
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| 86 | choice = ['No','Yes'] |
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| 87 | self.new = wx.RadioBox(panel,-1,'Generate new positions?',choices=choice) |
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| 88 | self.new.Bind(wx.EVT_RADIOBOX, self.OnOpSelect) |
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| 89 | mainSizer.Add(self.new,0,wx.ALIGN_CENTER_VERTICAL) |
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| 90 | mainSizer.Add((5,5),0) |
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| 91 | |
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| 92 | OkBtn = wx.Button(panel,-1,"Ok") |
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| 93 | OkBtn.Bind(wx.EVT_BUTTON, self.OnOk) |
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| 94 | cancelBtn = wx.Button(panel,-1,"Cancel") |
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| 95 | cancelBtn.Bind(wx.EVT_BUTTON, self.OnCancel) |
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| 96 | btnSizer = wx.BoxSizer(wx.HORIZONTAL) |
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| 97 | btnSizer.Add((20,20),1) |
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| 98 | btnSizer.Add(OkBtn) |
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| 99 | btnSizer.Add((20,20),1) |
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| 100 | btnSizer.Add(cancelBtn) |
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| 101 | btnSizer.Add((20,20),1) |
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| 102 | |
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| 103 | mainSizer.Add(btnSizer,0,wx.EXPAND|wx.BOTTOM|wx.TOP, 10) |
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| 104 | panel.SetSizer(mainSizer) |
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| 105 | panel.Fit() |
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| 106 | self.Fit() |
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| 107 | |
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| 108 | def OnOpSelect(self,event): |
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| 109 | if self.SGData['SGInv']: |
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| 110 | self.OpSelected[0] = self.inv.GetSelection() |
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| 111 | if self.SGData['SGLatt'] != 'P': |
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| 112 | self.OpSelected[1] = self.latt.GetSelection() |
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| 113 | self.OpSelected[2] = self.oprs.GetSelection() |
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| 114 | for i in range(3): |
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| 115 | self.OpSelected[3][i] = float(self.cell[i].GetValue()) |
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| 116 | if self.New: |
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| 117 | self.OpSelected[4] = self.new.GetSelection() |
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| 118 | |
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| 119 | def GetSelection(self): |
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| 120 | return self.OpSelected |
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| 121 | |
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| 122 | def OnOk(self,event): |
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| 123 | parent = self.GetParent() |
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| 124 | parent.Raise() |
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| 125 | self.EndModal(wx.ID_OK) |
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| 126 | self.Destroy() |
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| 127 | |
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| 128 | def OnCancel(self,event): |
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| 129 | parent = self.GetParent() |
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| 130 | parent.Raise() |
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| 131 | self.EndModal(wx.ID_CANCEL) |
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| 132 | self.Destroy() |
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| 133 | |
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| 134 | def UpdatePhaseData(self,Item,data,oldPage): |
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| 135 | |
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| 136 | Atoms = [] |
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| 137 | if self.dataDisplay: |
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| 138 | self.dataDisplay.Destroy() |
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| 139 | PhaseName = self.PatternTree.GetItemText(Item) |
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| 140 | self.dataFrame.SetMenuBar(self.dataFrame.BlankMenu) |
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| 141 | self.dataFrame.SetLabel('Phase Data for '+PhaseName) |
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| 142 | self.dataFrame.CreateStatusBar() |
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| 143 | self.dataDisplay = G2gd.GSNoteBook(parent=self.dataFrame,size=self.dataFrame.GetClientSize()) |
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| 144 | |
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| 145 | def SetupGeneral(): |
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| 146 | generalData = data['General'] |
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| 147 | atomData = data['Atoms'] |
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| 148 | generalData['AtomTypes'] = [] |
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| 149 | generalData['NoAtoms'] = {} |
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| 150 | generalData['BondRadii'] = [] |
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| 151 | generalData['AngleRadii'] = [] |
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| 152 | generalData['vdWRadii'] = [] |
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| 153 | generalData['AtomMass'] = [] |
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| 154 | generalData['Color'] = [] |
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| 155 | generalData['Mydir'] = self.dirname |
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| 156 | cx,ct,cs,cia = [3,1,7,9] |
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| 157 | generalData['AtomPtrs'] = [cx,ct,cs,cia] |
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| 158 | if generalData['Type'] =='macromolecular': |
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| 159 | cx,ct,cs,cia = [6,4,10,12] |
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| 160 | generalData['AtomPtrs'] = [cx,ct,cs,cia] |
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| 161 | for atom in atomData: |
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| 162 | atom[ct] = atom[ct].lower().capitalize() #force to standard form |
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| 163 | if generalData['AtomTypes'].count(atom[ct]): |
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| 164 | generalData['NoAtoms'][atom[ct]] += atom[cs-1]*float(atom[cs+1]) |
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| 165 | elif atom[ct] != 'UNK': |
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| 166 | Info = G2elem.GetAtomInfo(atom[ct]) |
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| 167 | generalData['AtomTypes'].append(atom[ct]) |
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| 168 | generalData['BondRadii'].append(Info['Drad']) |
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| 169 | generalData['AngleRadii'].append(Info['Arad']) |
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| 170 | generalData['vdWRadii'].append(Info['Vdrad']) |
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| 171 | generalData['AtomMass'].append(Info['Mass']) |
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| 172 | generalData['NoAtoms'][atom[ct]] = atom[cs-1]*float(atom[cs+1]) |
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| 173 | generalData['Color'].append(Info['Color']) |
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| 174 | |
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| 175 | def UpdateGeneral(): |
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| 176 | |
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| 177 | ''' default dictionary structure for phase data: (taken from GSASII.py) |
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| 178 | 'General':{ |
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| 179 | 'Name':PhaseName |
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| 180 | 'Type':'nuclear' |
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| 181 | 'SGData':SGData |
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| 182 | 'Cell':[False,10.,10.,10.,90.,90.,90,1000.] |
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| 183 | 'AtomPtrs':[] |
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| 184 | 'Histogram list':['',] |
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| 185 | 'Pawley dmin':1.0} |
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| 186 | 'Atoms':[] |
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| 187 | 'Drawing':{} |
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| 188 | ''' |
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| 189 | phaseTypes = ['nuclear','modulated','magnetic','macromolecular','Pawley'] |
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| 190 | SetupGeneral() |
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| 191 | generalData = data['General'] |
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| 192 | |
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| 193 | def OnPhaseName(event): |
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| 194 | oldName = generalData['Name'] |
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| 195 | generalData['Name'] = NameTxt.GetValue() |
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| 196 | self.G2plotNB.Rename(oldName,generalData['Name']) |
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| 197 | self.dataFrame.SetLabel('Phase Data for '+generalData['Name']) |
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| 198 | self.PatternTree.SetItemText(Item,generalData['Name']) |
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| 199 | #Hmm, need to change phase name key in Reflection Lists for each histogram |
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| 200 | |
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| 201 | def OnPhaseType(event): |
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| 202 | if not generalData['AtomTypes']: #can change only if no atoms! |
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| 203 | generalData['Type'] = TypeTxt.GetValue() |
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| 204 | dataDisplay.Destroy() #needed to clear away bad cellSizer, etc. |
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| 205 | UpdateGeneral() |
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| 206 | if generalData['Type'] == 'Pawley': |
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| 207 | if self.dataDisplay.FindPage('Atoms'): |
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| 208 | self.dataDisplay.DeletePage(self.dataDisplay.FindPage('Atoms')) |
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| 209 | self.dataDisplay.DeletePage(self.dataDisplay.FindPage('Draw Options')) |
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| 210 | self.dataDisplay.DeletePage(self.dataDisplay.FindPage('Draw Atoms')) |
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| 211 | if not self.dataDisplay.FindPage('Pawley reflections'): |
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| 212 | self.PawleyRefl = G2gd.GSGrid(self.dataDisplay) |
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| 213 | self.dataDisplay.AddPage(self.PawleyRefl,'Pawley reflections') |
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| 214 | else: |
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| 215 | TypeTxt.SetValue(generalData['Type']) |
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| 216 | |
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| 217 | def OnSpaceGroup(event): |
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| 218 | SpcGp = SGTxt.GetValue() |
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| 219 | SGErr,SGData = G2spc.SpcGroup(SpcGp) |
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| 220 | if SGErr: |
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| 221 | text = [G2spc.SGErrors(SGErr)+'\nSpace Group set to previous'] |
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| 222 | SGTxt.SetValue(generalData['SGData']['SpGrp']) |
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| 223 | msg = 'Space Group Error' |
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| 224 | Style = wx.ICON_EXCLAMATION |
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| 225 | else: |
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| 226 | text = G2spc.SGPrint(SGData) |
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| 227 | generalData['SGData'] = SGData |
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| 228 | msg = 'Space Group Information' |
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| 229 | Style = wx.ICON_INFORMATION |
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| 230 | Text = '' |
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| 231 | for line in text: |
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| 232 | Text += line+'\n' |
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| 233 | wx.MessageBox(Text,caption=msg,style=Style) |
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| 234 | dataDisplay.DestroyChildren() #needed to clear away bad cellSizer, etc. |
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| 235 | UpdateGeneral() |
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| 236 | |
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| 237 | def OnCellRef(event): |
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| 238 | generalData['Cell'][0] = cellRef.GetValue() |
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| 239 | |
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| 240 | def OnCellChange(event): |
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| 241 | SGData = generalData['SGData'] |
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| 242 | laue = SGData['SGLaue'] |
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| 243 | if laue == '2/m': |
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| 244 | laue += SGData['SGUniq'] |
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| 245 | cell = generalData['Cell'] |
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| 246 | Obj = event.GetEventObject() |
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| 247 | ObjId = cellList.index(Obj.GetId()) |
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| 248 | try: |
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| 249 | value = max(1.0,float(Obj.GetValue())) |
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| 250 | except ValueError: |
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| 251 | if ObjId < 3: #bad cell edge - reset |
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| 252 | value = controls[6+ObjId] |
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| 253 | else: #bad angle |
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| 254 | value = 90. |
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| 255 | if laue in ['m3','m3m']: |
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| 256 | cell[1] = cell[2] = cell[3] = value |
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| 257 | cell[4] = cell[5] = cell[6] = 90.0 |
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| 258 | Obj.SetValue("%.5f"%(cell[1])) |
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| 259 | elif laue in ['3R','3mR']: |
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| 260 | if ObjId == 0: |
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| 261 | cell[1] = cell[2] = cell[3] = value |
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| 262 | Obj.SetValue("%.5f"%(cell[1])) |
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| 263 | else: |
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| 264 | cell[4] = cell[5] = cell[6] = value |
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| 265 | Obj.SetValue("%.5f"%(cell[4])) |
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| 266 | elif laue in ['3','3m1','31m','6/m','6/mmm','4/m','4/mmm']: |
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| 267 | cell[4] = cell[5] = 90. |
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| 268 | cell[6] = 120. |
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| 269 | if ObjId == 0: |
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| 270 | cell[1] = cell[2] = value |
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| 271 | Obj.SetValue("%.5f"%(cell[1])) |
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| 272 | else: |
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| 273 | cell[3] = value |
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| 274 | Obj.SetValue("%.5f"%(cell[3])) |
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| 275 | elif laue in ['mmm']: |
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| 276 | cell[ObjId+1] = value |
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| 277 | cell[4] = cell[5] = cell[6] = 90. |
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| 278 | Obj.SetValue("%.5f"%(cell[ObjId+1])) |
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| 279 | elif laue in ['2/m'+'a']: |
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| 280 | cell[5] = cell[6] = 90. |
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| 281 | if ObjId != 3: |
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| 282 | cell[ObjId+1] = value |
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| 283 | Obj.SetValue("%.5f"%(cell[ObjId+1])) |
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| 284 | else: |
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| 285 | cell[4] = value |
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| 286 | Obj.SetValue("%.3f"%(cell[4])) |
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| 287 | elif laue in ['2/m'+'b']: |
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| 288 | cell[4] = cell[6] = 90. |
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| 289 | if ObjId != 3: |
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| 290 | cell[ObjId+1] = value |
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| 291 | Obj.SetValue("%.5f"%(cell[ObjId+1])) |
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| 292 | else: |
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| 293 | cell[5] = value |
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| 294 | Obj.SetValue("%.3f"%(cell[5])) |
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| 295 | elif laue in ['2/m'+'c']: |
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| 296 | cell[5] = cell[6] = 90. |
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| 297 | if ObjId != 3: |
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| 298 | cell[ObjId+1] = value |
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| 299 | Obj.SetValue("%.5f"%(cell[ObjId+1])) |
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| 300 | else: |
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| 301 | cell[6] = value |
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| 302 | Obj.SetValue("%.3f"%(cell[6])) |
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| 303 | else: |
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| 304 | cell[ObjId+1] = value |
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| 305 | if ObjId < 3: |
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| 306 | Obj.SetValue("%.5f"%(cell[1+ObjId])) |
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| 307 | else: |
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| 308 | Obj.SetValue("%.3f"%(cell[1+ObjId])) |
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| 309 | cell[7] = G2lat.calc_V(G2lat.cell2A(cell[1:7])) |
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| 310 | volVal.SetValue("%.3f"%(cell[7])) |
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| 311 | generalData['Cell'] = cell |
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| 312 | dataDisplay.Destroy() #needed to clear away bad cellSizer, etc. |
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| 313 | UpdateGeneral() |
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| 314 | |
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| 315 | def OnPawleyVal(event): |
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| 316 | try: |
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| 317 | dmin = float(pawlVal.GetValue()) |
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| 318 | if 0.25 <= dmin <= 20.: |
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| 319 | generalData['Pawley dmin'] = dmin |
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| 320 | except ValueError: |
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| 321 | pass |
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| 322 | pawlVal.SetValue("%.3f"%(generalData['Pawley dmin'])) #reset in case of error |
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| 323 | |
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| 324 | cellGUIlist = [[['m3','m3m'],4,zip([" Unit cell: a = "," Vol = "],["%.5f","%.3f"],[True,False],[0,0])], |
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| 325 | [['3R','3mR'],6,zip([" a = "," alpha = "," Vol = "],["%.5f","%.3f","%.3f"],[True,True,False],[0,2,0])], |
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| 326 | [['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])], |
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| 327 | [['mmm'],8,zip([" a = "," b = "," c = "," Vol = "],["%.5f","%.5f","%.5f","%.3f"], |
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| 328 | [True,True,True,False],[0,1,2,0])], |
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| 329 | [['2/m'+'a'],10,zip([" a = "," b = "," c = "," alpha = "," Vol = "], |
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| 330 | ["%.5f","%.5f","%.5f","%.3f","%.3f"],[True,True,True,True,False],[0,1,2,4,0])], |
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| 331 | [['2/m'+'b'],10,zip([" a = "," b = "," c = "," beta = "," Vol = "], |
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| 332 | ["%.5f","%.5f","%.5f","%.3f","%.3f"],[True,True,True,True,False],[0,1,2,4,0])], |
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| 333 | [['2/m'+'c'],10,zip([" a = "," b = "," c = "," gamma = "," Vol = "], |
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| 334 | ["%.5f","%.5f","%.5f","%.3f","%.3f"],[True,True,True,True,False],[0,1,2,4,0])], |
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| 335 | [['-1'],8,zip([" a = "," b = "," c = "," Vol = "," alpha = "," beta = "," gamma = "], |
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| 336 | ["%.5f","%.5f","%.5f","%.3f","%.3f","%.3f","%.3f"], |
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| 337 | [True,True,True,False,True,True,True],[0,1,2,0,3,4,5])]] |
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| 338 | |
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| 339 | General.DestroyChildren() |
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| 340 | dataDisplay = wx.Panel(General) |
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| 341 | mainSizer = wx.BoxSizer(wx.VERTICAL) |
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| 342 | mainSizer.Add((5,5),0) |
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| 343 | mainSizer.Add(wx.StaticText(dataDisplay,-1,'General phase data:'),0,wx.ALIGN_CENTER_VERTICAL) |
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| 344 | mainSizer.Add((5,5),0) |
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| 345 | nameSizer = wx.BoxSizer(wx.HORIZONTAL) |
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| 346 | nameSizer.Add(wx.StaticText(dataDisplay,-1,' Phase name: '),0,wx.ALIGN_CENTER_VERTICAL) |
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| 347 | NameTxt = wx.TextCtrl(dataDisplay,-1,value=generalData['Name'],style=wx.TE_PROCESS_ENTER) |
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| 348 | NameTxt.Bind(wx.EVT_TEXT_ENTER,OnPhaseName) |
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| 349 | NameTxt.Bind(wx.EVT_KILL_FOCUS,OnPhaseName) |
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| 350 | nameSizer.Add(NameTxt,0,wx.ALIGN_CENTER_VERTICAL) |
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| 351 | nameSizer.Add(wx.StaticText(dataDisplay,-1,' Phase type: '),0,wx.ALIGN_CENTER_VERTICAL) |
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| 352 | if len(data['Atoms']): |
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| 353 | choices = phaseTypes[:-1] |
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| 354 | else: |
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| 355 | choices = phaseTypes |
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| 356 | TypeTxt = wx.ComboBox(dataDisplay,-1,value=generalData['Type'],choices=choices, |
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| 357 | style=wx.CB_READONLY|wx.CB_DROPDOWN) |
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| 358 | TypeTxt.Bind(wx.EVT_COMBOBOX, OnPhaseType) |
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| 359 | nameSizer.Add(TypeTxt,0,wx.ALIGN_CENTER_VERTICAL) |
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| 360 | nameSizer.Add(wx.StaticText(dataDisplay,-1,' Space group: '),0,wx.ALIGN_CENTER_VERTICAL) |
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| 361 | SGTxt = wx.TextCtrl(dataDisplay,-1,value=generalData['SGData']['SpGrp'],style=wx.TE_PROCESS_ENTER) |
|---|
| 362 | SGTxt.Bind(wx.EVT_TEXT_ENTER,OnSpaceGroup) |
|---|
| 363 | nameSizer.Add(SGTxt,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 364 | mainSizer.Add(nameSizer,0) |
|---|
| 365 | mainSizer.Add((5,5),0) |
|---|
| 366 | cell = generalData['Cell'] |
|---|
| 367 | laue = generalData['SGData']['SGLaue'] |
|---|
| 368 | if laue == '2/m': |
|---|
| 369 | laue += generalData['SGData']['SGUniq'] |
|---|
| 370 | for cellGUI in cellGUIlist: |
|---|
| 371 | if laue in cellGUI[0]: |
|---|
| 372 | useGUI = cellGUI |
|---|
| 373 | cellList = [] |
|---|
| 374 | cellSizer = wx.FlexGridSizer(2,useGUI[1]+1,5,5) |
|---|
| 375 | cellRef = wx.CheckBox(dataDisplay,-1,label='Refine unit cell:') |
|---|
| 376 | cellSizer.Add(cellRef,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 377 | cellRef.Bind(wx.EVT_CHECKBOX, OnCellRef) |
|---|
| 378 | cellRef.SetValue(cell[0]) |
|---|
| 379 | for txt,fmt,ifEdit,Id in useGUI[2]: |
|---|
| 380 | cellSizer.Add(wx.StaticText(dataDisplay,label=txt),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 381 | if ifEdit: #a,b,c,etc. |
|---|
| 382 | cellVal = wx.TextCtrl(dataDisplay,value=(fmt%(cell[Id+1])), |
|---|
| 383 | style=wx.TE_PROCESS_ENTER) |
|---|
| 384 | cellVal.Bind(wx.EVT_TEXT_ENTER,OnCellChange) |
|---|
| 385 | cellVal.Bind(wx.EVT_KILL_FOCUS,OnCellChange) |
|---|
| 386 | cellSizer.Add(cellVal,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 387 | cellList.append(cellVal.GetId()) |
|---|
| 388 | else: #volume |
|---|
| 389 | volVal = wx.TextCtrl(dataDisplay,value=(fmt%(cell[7])),style=wx.TE_READONLY) |
|---|
| 390 | volVal.SetBackgroundColour(VERY_LIGHT_GREY) |
|---|
| 391 | cellSizer.Add(volVal,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 392 | mainSizer.Add(cellSizer,0) |
|---|
| 393 | mainSizer.Add((5,5),0) |
|---|
| 394 | |
|---|
| 395 | if len(generalData['AtomTypes']): |
|---|
| 396 | mass = 0. |
|---|
| 397 | for i,elem in enumerate(generalData['AtomTypes']): |
|---|
| 398 | mass += generalData['NoAtoms'][elem]*generalData['AtomMass'][i] |
|---|
| 399 | denSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 400 | denSizer.Add(wx.StaticText(dataDisplay,-1,' Density: '),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 401 | Volume = generalData['Cell'][7] |
|---|
| 402 | density = mass/(0.6022137*Volume) |
|---|
| 403 | denTxt = wx.TextCtrl(dataDisplay,-1,'%.3f'%(density),style=wx.TE_READONLY) |
|---|
| 404 | denTxt.SetBackgroundColour(VERY_LIGHT_GREY) |
|---|
| 405 | denSizer.Add(denTxt,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 406 | if generalData['Type'] == 'macromolecular' and mass > 0.0: |
|---|
| 407 | denSizer.Add(wx.StaticText(dataDisplay,-1,' Matthews coeff.: '), |
|---|
| 408 | 0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 409 | mattTxt = wx.TextCtrl(dataDisplay,-1,'%.3f'%(Volume/mass),style=wx.TE_READONLY) |
|---|
| 410 | mattTxt.SetBackgroundColour(VERY_LIGHT_GREY) |
|---|
| 411 | denSizer.Add(mattTxt,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 412 | mainSizer.Add(denSizer) |
|---|
| 413 | mainSizer.Add((5,5),0) |
|---|
| 414 | |
|---|
| 415 | elemSizer = wx.FlexGridSizer(7,len(generalData['AtomTypes'])+1,1,1) |
|---|
| 416 | elemSizer.Add(wx.StaticText(dataDisplay,label='Elements'),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 417 | for elem in generalData['AtomTypes']: |
|---|
| 418 | typTxt = wx.TextCtrl(dataDisplay,value=elem,style=wx.TE_READONLY) |
|---|
| 419 | typTxt.SetBackgroundColour(VERY_LIGHT_GREY) |
|---|
| 420 | elemSizer.Add(typTxt,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 421 | elemSizer.Add(wx.StaticText(dataDisplay,label='No. per cell'),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 422 | for elem in generalData['AtomTypes']: |
|---|
| 423 | numbTxt = wx.TextCtrl(dataDisplay,value='%.1f'%(generalData['NoAtoms'][elem]), |
|---|
| 424 | style=wx.TE_READONLY) |
|---|
| 425 | numbTxt.SetBackgroundColour(VERY_LIGHT_GREY) |
|---|
| 426 | elemSizer.Add(numbTxt,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 427 | elemSizer.Add(wx.StaticText(dataDisplay,label='Atom weight'),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 428 | for wt in generalData['AtomMass']: |
|---|
| 429 | wtTxt = wx.TextCtrl(dataDisplay,value='%.3f'%(wt),style=wx.TE_READONLY) |
|---|
| 430 | wtTxt.SetBackgroundColour(VERY_LIGHT_GREY) |
|---|
| 431 | elemSizer.Add(wtTxt,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 432 | elemSizer.Add(wx.StaticText(dataDisplay,label='Bond radii'),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 433 | for rad in generalData['BondRadii']: |
|---|
| 434 | bondRadii = wx.TextCtrl(dataDisplay,value='%.2f'%(rad),style=wx.TE_READONLY) |
|---|
| 435 | bondRadii.SetBackgroundColour(VERY_LIGHT_GREY) |
|---|
| 436 | elemSizer.Add(bondRadii,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 437 | elemSizer.Add(wx.StaticText(dataDisplay,label='Angle radii'),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 438 | for rad in generalData['AngleRadii']: |
|---|
| 439 | elemTxt = wx.TextCtrl(dataDisplay,value='%.2f'%(rad),style=wx.TE_READONLY) |
|---|
| 440 | elemTxt.SetBackgroundColour(VERY_LIGHT_GREY) |
|---|
| 441 | elemSizer.Add(elemTxt,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 442 | elemSizer.Add(wx.StaticText(dataDisplay,label='van der Waals radii'),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 443 | for rad in generalData['vdWRadii']: |
|---|
| 444 | elemTxt = wx.TextCtrl(dataDisplay,value='%.2f'%(rad),style=wx.TE_READONLY) |
|---|
| 445 | elemTxt.SetBackgroundColour(VERY_LIGHT_GREY) |
|---|
| 446 | elemSizer.Add(elemTxt,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 447 | elemSizer.Add(wx.StaticText(dataDisplay,label='Default color'),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 448 | for color in generalData['Color']: |
|---|
| 449 | colorTxt = wx.TextCtrl(dataDisplay,value='',style=wx.TE_READONLY) |
|---|
| 450 | colorTxt.SetBackgroundColour(color) |
|---|
| 451 | elemSizer.Add(colorTxt,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 452 | mainSizer.Add(elemSizer) |
|---|
| 453 | |
|---|
| 454 | elif generalData['Type'] == 'Pawley': |
|---|
| 455 | pawlSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 456 | pawlSizer.Add(wx.StaticText(dataDisplay,label=' Pawley dmin: '),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 457 | pawlVal = wx.TextCtrl(dataDisplay,value='%.3f'%(generalData['Pawley dmin']),style=wx.TE_PROCESS_ENTER) |
|---|
| 458 | pawlVal.Bind(wx.EVT_TEXT_ENTER,OnPawleyVal) |
|---|
| 459 | pawlVal.Bind(wx.EVT_KILL_FOCUS,OnPawleyVal) |
|---|
| 460 | pawlSizer.Add(pawlVal,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 461 | mainSizer.Add(pawlSizer) |
|---|
| 462 | |
|---|
| 463 | dataDisplay.SetSizer(mainSizer) |
|---|
| 464 | Size = mainSizer.Fit(self.dataFrame) |
|---|
| 465 | Size[1] += 26 #compensate for status bar |
|---|
| 466 | dataDisplay.SetSize(Size) |
|---|
| 467 | self.dataFrame.setSizePosLeft(Size) |
|---|
| 468 | |
|---|
| 469 | def FillAtomsGrid(): |
|---|
| 470 | |
|---|
| 471 | self.dataFrame.setSizePosLeft([700,300]) |
|---|
| 472 | generalData = data['General'] |
|---|
| 473 | atomData = data['Atoms'] |
|---|
| 474 | Items = [G2gd.wxID_ATOMSEDITINSERT, G2gd.wxID_ATOMSEDITDELETE, G2gd.wxID_ATOMSREFINE, |
|---|
| 475 | G2gd.wxID_ATOMSMODIFY, G2gd.wxID_ATOMSTRANSFORM, G2gd.wxID_ATONTESTINSERT] |
|---|
| 476 | if atomData: |
|---|
| 477 | for item in Items: |
|---|
| 478 | self.dataFrame.AtomsMenu.Enable(item,True) |
|---|
| 479 | else: |
|---|
| 480 | for item in Items: |
|---|
| 481 | self.dataFrame.AtomsMenu.Enable(item,False) |
|---|
| 482 | |
|---|
| 483 | AAchoice = ": ,ALA,ARG,ASN,ASP,CYS,GLN,GLU,GLY,HIS,ILE,LEU,LYS,MET,PHE,PRO,SER,THR,TRP,TYR,VAL,MSE,HOH,UNK" |
|---|
| 484 | Types = [wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,wg.GRID_VALUE_CHOICE+": ,X,XU,U,F,FX,FXU,FU",]+ \ |
|---|
| 485 | 3*[wg.GRID_VALUE_FLOAT+':10,5',]+[wg.GRID_VALUE_FLOAT+':10,4', #x,y,z,frac |
|---|
| 486 | wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,wg.GRID_VALUE_CHOICE+":I,A",] |
|---|
| 487 | Types += 7*[wg.GRID_VALUE_FLOAT+':10,5',] |
|---|
| 488 | colLabels = ['Name','Type','refine','x','y','z','frac','site sym','mult','I/A','Uiso','U11','U22','U33','U12','U13','U23'] |
|---|
| 489 | if generalData['Type'] == 'magnetic': |
|---|
| 490 | colLabels += ['Mx','My','Mz'] |
|---|
| 491 | Types[2] = wg.GRID_VALUE_CHOICE+": ,X,XU,U,M,MX,MXU,MU,F,FX,FXU,FU,FM,FMX,FMU," |
|---|
| 492 | Types += 3*[wg.GRID_VALUE_FLOAT+':10,4',] |
|---|
| 493 | elif generalData['Type'] == 'macromolecular': |
|---|
| 494 | colLabels = ['res no','residue','chain'] + colLabels |
|---|
| 495 | Types = [wg.GRID_VALUE_STRING, |
|---|
| 496 | wg.GRID_VALUE_CHOICE+AAchoice, |
|---|
| 497 | wg.GRID_VALUE_STRING] + Types |
|---|
| 498 | elif generalData['Type'] == 'modulated': |
|---|
| 499 | Types += [] |
|---|
| 500 | colLabels += [] |
|---|
| 501 | |
|---|
| 502 | def RefreshAtomGrid(event): |
|---|
| 503 | |
|---|
| 504 | r,c = event.GetRow(),event.GetCol() |
|---|
| 505 | if r < 0 and c < 0: |
|---|
| 506 | for row in range(Atoms.GetNumberRows()): |
|---|
| 507 | Atoms.SelectRow(row,True) |
|---|
| 508 | if r < 0: #double click on col label! Change all atoms! |
|---|
| 509 | sel = -1 |
|---|
| 510 | noSkip = True |
|---|
| 511 | if Atoms.GetColLabelValue(c) == 'refine': |
|---|
| 512 | Type = generalData['Type'] |
|---|
| 513 | if Type in ['nuclear','macromolecular']: |
|---|
| 514 | choice = ['F - site fraction','X - coordinates','U - thermal parameters'] |
|---|
| 515 | elif Type in ['magnetic',]: |
|---|
| 516 | choice = ['F - site fraction','X - coordinates','U - thermal parameters','M - magnetic moment'] |
|---|
| 517 | dlg = wx.MultiChoiceDialog(self,'Select','Refinement controls',choice) |
|---|
| 518 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 519 | sel = dlg.GetSelections() |
|---|
| 520 | parms = '' |
|---|
| 521 | for x in sel: |
|---|
| 522 | parms += choice[x][0] |
|---|
| 523 | dlg.Destroy() |
|---|
| 524 | elif Atoms.GetColLabelValue(c) == 'I/A': |
|---|
| 525 | choice = ['Isotropic','Anisotropic'] |
|---|
| 526 | dlg = wx.SingleChoiceDialog(self,'Select','Thermal Motion',choice) |
|---|
| 527 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 528 | sel = dlg.GetSelection() |
|---|
| 529 | parms = choice[sel][0] |
|---|
| 530 | dlg.Destroy() |
|---|
| 531 | elif Atoms.GetColLabelValue(c) == 'Type': |
|---|
| 532 | choice = generalData['AtomTypes'] |
|---|
| 533 | dlg = wx.SingleChoiceDialog(self,'Select','Atom types',choice) |
|---|
| 534 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 535 | sel = dlg.GetSelection() |
|---|
| 536 | parms = choice[sel] |
|---|
| 537 | noSkip = False |
|---|
| 538 | Atoms.ClearSelection() |
|---|
| 539 | for row in range(Atoms.GetNumberRows()): |
|---|
| 540 | if parms == atomData[row][c]: |
|---|
| 541 | Atoms.SelectRow(row,True) |
|---|
| 542 | elif Atoms.GetColLabelValue(c) == 'residue': |
|---|
| 543 | choice = [] |
|---|
| 544 | for r in range(Atoms.GetNumberRows()): |
|---|
| 545 | if str(atomData[r][c]) not in choice: |
|---|
| 546 | choice.append(str(atomData[r][c])) |
|---|
| 547 | choice.sort() |
|---|
| 548 | dlg = wx.SingleChoiceDialog(self,'Select','Residue',choice) |
|---|
| 549 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 550 | sel = dlg.GetSelection() |
|---|
| 551 | parms = choice[sel] |
|---|
| 552 | noSkip = False |
|---|
| 553 | Atoms.ClearSelection() |
|---|
| 554 | for row in range(Atoms.GetNumberRows()): |
|---|
| 555 | if parms == atomData[row][c]: |
|---|
| 556 | Atoms.SelectRow(row,True) |
|---|
| 557 | elif Atoms.GetColLabelValue(c) == 'res no': |
|---|
| 558 | choice = [] |
|---|
| 559 | for r in range(Atoms.GetNumberRows()): |
|---|
| 560 | if str(atomData[r][c]) not in choice: |
|---|
| 561 | choice.append(str(atomData[r][c])) |
|---|
| 562 | dlg = wx.SingleChoiceDialog(self,'Select','Residue no.',choice) |
|---|
| 563 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 564 | sel = dlg.GetSelection() |
|---|
| 565 | parms = choice[sel] |
|---|
| 566 | noSkip = False |
|---|
| 567 | Atoms.ClearSelection() |
|---|
| 568 | for row in range(Atoms.GetNumberRows()): |
|---|
| 569 | if int(parms) == atomData[row][c]: |
|---|
| 570 | Atoms.SelectRow(row,True) |
|---|
| 571 | elif Atoms.GetColLabelValue(c) == 'chain': |
|---|
| 572 | choice = [] |
|---|
| 573 | for r in range(Atoms.GetNumberRows()): |
|---|
| 574 | if atomData[r][c] not in choice: |
|---|
| 575 | choice.append(atomData[r][c]) |
|---|
| 576 | dlg = wx.SingleChoiceDialog(self,'Select','Chain',choice) |
|---|
| 577 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 578 | sel = dlg.GetSelection() |
|---|
| 579 | parms = choice[sel] |
|---|
| 580 | noSkip = False |
|---|
| 581 | Atoms.ClearSelection() |
|---|
| 582 | for row in range(Atoms.GetNumberRows()): |
|---|
| 583 | if parms == atomData[row][c]: |
|---|
| 584 | Atoms.SelectRow(row,True) |
|---|
| 585 | dlg.Destroy() |
|---|
| 586 | elif Atoms.GetColLabelValue(c) == 'Uiso': #this needs to ask for value |
|---|
| 587 | pass #& then change all 'I' atoms |
|---|
| 588 | if sel >= 0 and noSkip: |
|---|
| 589 | ui = colLabels.index('U11') |
|---|
| 590 | us = colLabels.index('Uiso') |
|---|
| 591 | ss = colLabels.index('site sym') |
|---|
| 592 | for r in range(Atoms.GetNumberRows()): |
|---|
| 593 | ID = atomData[r][-1] |
|---|
| 594 | if parms != atomData[r][c] and Atoms.GetColLabelValue(c) == 'I/A': |
|---|
| 595 | if parms == 'A': #'I' --> 'A' |
|---|
| 596 | Uiso = float(Atoms.GetCellValue(r,us)) |
|---|
| 597 | sytsym = atomData[r][ss] |
|---|
| 598 | CSI = G2spc.GetCSuinel(sytsym) |
|---|
| 599 | atomData[r][ui:ui+6] = Uiso*np.array(CSI[3]) |
|---|
| 600 | atomData[r][us] = 0.0 |
|---|
| 601 | Atoms.SetCellStyle(r,us,VERY_LIGHT_GREY,True) |
|---|
| 602 | for i in range(6): |
|---|
| 603 | ci = ui+i |
|---|
| 604 | Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True) |
|---|
| 605 | if CSI[2][i]: |
|---|
| 606 | Atoms.SetCellStyle(r,ci,WHITE,False) |
|---|
| 607 | else: #'A' --> 'I' |
|---|
| 608 | Uij = atomData[r][ui:ui+6] |
|---|
| 609 | Uiso = (Uij[0]+Uij[1]+Uij[2])/3.0 |
|---|
| 610 | atomData[r][us] = Uiso |
|---|
| 611 | Atoms.SetCellStyle(r,us,WHITE,False) |
|---|
| 612 | for i in range(6): |
|---|
| 613 | ci = ui+i |
|---|
| 614 | atomData[r][ci] = 0.0 |
|---|
| 615 | Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True) |
|---|
| 616 | atomData[r][c] = parms |
|---|
| 617 | if 'Atoms' in data['Drawing']: |
|---|
| 618 | DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID) |
|---|
| 619 | FillAtomsGrid() |
|---|
| 620 | |
|---|
| 621 | def ChangeAtomCell(event): |
|---|
| 622 | |
|---|
| 623 | def chkUij(Uij,CSI): #needs to do something!!! |
|---|
| 624 | return Uij |
|---|
| 625 | |
|---|
| 626 | r,c = event.GetRow(),event.GetCol() |
|---|
| 627 | if r >= 0 and c >= 0: |
|---|
| 628 | ID = atomData[r][-1] |
|---|
| 629 | if Atoms.GetColLabelValue(c) in ['x','y','z']: |
|---|
| 630 | ci = colLabels.index('x') |
|---|
| 631 | XYZ = atomData[r][ci:ci+3] |
|---|
| 632 | if None in XYZ: |
|---|
| 633 | XYZ = [0,0,0] |
|---|
| 634 | SScol = colLabels.index('site sym') |
|---|
| 635 | Mulcol = colLabels.index('mult') |
|---|
| 636 | E,SGData = G2spc.SpcGroup(generalData['SGData']['SpGrp']) |
|---|
| 637 | Sytsym,Mult = G2spc.SytSym(XYZ,SGData) |
|---|
| 638 | atomData[r][SScol] = Sytsym |
|---|
| 639 | atomData[r][Mulcol] = Mult |
|---|
| 640 | if atomData[r][colLabels.index('I/A')] == 'A': |
|---|
| 641 | ui = colLabels.index('U11') |
|---|
| 642 | CSI = G2spc.GetCSuinel(Sytsym) |
|---|
| 643 | atomData[r][ui:ui+6] = chkUij(atomData[r][ui:ui+6],Sytsym) |
|---|
| 644 | for i in range(6): |
|---|
| 645 | ci = i+ui |
|---|
| 646 | Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True) |
|---|
| 647 | if CSI[2][i]: |
|---|
| 648 | Atoms.SetCellStyle(r,ci,WHITE,False) |
|---|
| 649 | SetupGeneral() |
|---|
| 650 | elif Atoms.GetColLabelValue(c) == 'I/A': #note use of text color to make it vanish! |
|---|
| 651 | if atomData[r][c] == 'I': |
|---|
| 652 | Uij = atomData[r][c+2:c+8] |
|---|
| 653 | atomData[r][c+1] = (Uij[0]+Uij[1]+Uij[2])/3.0 |
|---|
| 654 | Atoms.SetCellStyle(r,c+1,WHITE,False) |
|---|
| 655 | Atoms.SetCellTextColour(r,c+1,BLACK) |
|---|
| 656 | for i in range(6): |
|---|
| 657 | ci = i+colLabels.index('U11') |
|---|
| 658 | Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True) |
|---|
| 659 | Atoms.SetCellTextColour(r,ci,VERY_LIGHT_GREY) |
|---|
| 660 | atomData[r][ci] = 0.0 |
|---|
| 661 | else: |
|---|
| 662 | value = atomData[r][c+1] |
|---|
| 663 | CSI = G2spc.GetCSuinel(atomData[r][colLabels.index('site sym')]) |
|---|
| 664 | atomData[r][c+1] = 0.0 |
|---|
| 665 | Atoms.SetCellStyle(r,c+1,VERY_LIGHT_GREY,True) |
|---|
| 666 | Atoms.SetCellTextColour(r,c+1,VERY_LIGHT_GREY) |
|---|
| 667 | for i in range(6): |
|---|
| 668 | ci = i+colLabels.index('U11') |
|---|
| 669 | atomData[r][ci] = value*CSI[3][i] |
|---|
| 670 | Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True) |
|---|
| 671 | Atoms.SetCellTextColour(r,ci,BLACK) |
|---|
| 672 | if CSI[2][i]: |
|---|
| 673 | Atoms.SetCellStyle(r,ci,WHITE,False) |
|---|
| 674 | elif Atoms.GetColLabelValue(c) in ['U11','U22','U33','U12','U13','U23']: |
|---|
| 675 | value = atomData[r][c] |
|---|
| 676 | CSI = G2spc.GetCSuinel(atomData[r][colLabels.index('site sym')]) |
|---|
| 677 | iUij = CSI[0][c-colLabels.index('U11')] |
|---|
| 678 | for i in range(6): |
|---|
| 679 | if iUij == CSI[0][i]: |
|---|
| 680 | atomData[r][i+colLabels.index('U11')] = value*CSI[1][i] |
|---|
| 681 | if 'Atoms' in data['Drawing']: |
|---|
| 682 | DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID) |
|---|
| 683 | FindBonds() |
|---|
| 684 | |
|---|
| 685 | def AtomTypeSelect(event): |
|---|
| 686 | r,c = event.GetRow(),event.GetCol() |
|---|
| 687 | if Atoms.GetColLabelValue(c) == 'Type': |
|---|
| 688 | PE = G2elem.PickElement(self) |
|---|
| 689 | if PE.ShowModal() == wx.ID_OK: |
|---|
| 690 | atomData[r][c] = PE.Elem.strip() |
|---|
| 691 | name = atomData[r][c] |
|---|
| 692 | if len(name) in [2,4]: |
|---|
| 693 | atomData[r][c-1] = name[:2]+'(%d)'%(r+1) |
|---|
| 694 | else: |
|---|
| 695 | atomData[r][c-1] = name[:1]+'(%d)'%(r+1) |
|---|
| 696 | PE.Destroy() |
|---|
| 697 | SetupGeneral() |
|---|
| 698 | FillAtomsGrid() |
|---|
| 699 | value = Atoms.GetCellValue(r,c) |
|---|
| 700 | atomData[r][c] = value |
|---|
| 701 | ID = atomData[r][-1] |
|---|
| 702 | if 'Atoms' in data['Drawing']: |
|---|
| 703 | DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID) |
|---|
| 704 | else: |
|---|
| 705 | event.Skip() |
|---|
| 706 | |
|---|
| 707 | def RowSelect(event): |
|---|
| 708 | r,c = event.GetRow(),event.GetCol() |
|---|
| 709 | if r < 0 and c < 0: |
|---|
| 710 | if Atoms.IsSelection(): |
|---|
| 711 | Atoms.ClearSelection() |
|---|
| 712 | elif c < 0: #only row clicks |
|---|
| 713 | if event.ControlDown(): |
|---|
| 714 | if r in Atoms.GetSelectedRows(): |
|---|
| 715 | Atoms.DeselectRow(r) |
|---|
| 716 | else: |
|---|
| 717 | Atoms.SelectRow(r,True) |
|---|
| 718 | elif event.ShiftDown(): |
|---|
| 719 | for row in range(r+1): |
|---|
| 720 | Atoms.SelectRow(row,True) |
|---|
| 721 | else: |
|---|
| 722 | Atoms.ClearSelection() |
|---|
| 723 | Atoms.SelectRow(r,True) |
|---|
| 724 | |
|---|
| 725 | def ChangeSelection(event): |
|---|
| 726 | r,c = event.GetRow(),event.GetCol() |
|---|
| 727 | if r < 0 and c < 0: |
|---|
| 728 | Atoms.ClearSelection() |
|---|
| 729 | if c < 0: |
|---|
| 730 | if r in Atoms.GetSelectedRows(): |
|---|
| 731 | Atoms.DeselectRow(r) |
|---|
| 732 | else: |
|---|
| 733 | Atoms.SelectRow(r,True) |
|---|
| 734 | if r < 0: |
|---|
| 735 | if c in Atoms.GetSelectedCols(): |
|---|
| 736 | Atoms.DeselectCol(c) |
|---|
| 737 | else: |
|---|
| 738 | Atoms.SelectCol(c,True) |
|---|
| 739 | |
|---|
| 740 | SGData = data['General']['SGData'] |
|---|
| 741 | if SGData['SGPolax']: |
|---|
| 742 | self.dataFrame.SetStatusText('Warning: The location of the origin is arbitrary in '+SGData['SGPolax']) |
|---|
| 743 | table = [] |
|---|
| 744 | rowLabels = [] |
|---|
| 745 | for i,atom in enumerate(atomData): |
|---|
| 746 | table.append(atom) |
|---|
| 747 | rowLabels.append(str(i)) |
|---|
| 748 | atomTable = G2gd.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types) |
|---|
| 749 | Atoms.SetTable(atomTable, True) |
|---|
| 750 | Atoms.Bind(wg.EVT_GRID_CELL_CHANGE, ChangeAtomCell) |
|---|
| 751 | Atoms.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, AtomTypeSelect) |
|---|
| 752 | Atoms.Bind(wg.EVT_GRID_LABEL_LEFT_DCLICK, RefreshAtomGrid) |
|---|
| 753 | Atoms.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, RowSelect) |
|---|
| 754 | Atoms.Bind(wg.EVT_GRID_LABEL_RIGHT_CLICK, ChangeSelection) |
|---|
| 755 | Atoms.SetMargins(0,0) |
|---|
| 756 | Atoms.AutoSizeColumns(False) |
|---|
| 757 | colType = colLabels.index('Type') |
|---|
| 758 | colSS = colLabels.index('site sym') |
|---|
| 759 | colIA = colLabels.index('I/A') |
|---|
| 760 | colU11 = colLabels.index('U11') |
|---|
| 761 | colUiso = colLabels.index('Uiso') |
|---|
| 762 | for i in range(colU11-1,colU11+6): |
|---|
| 763 | Atoms.SetColSize(i,50) |
|---|
| 764 | for row in range(Atoms.GetNumberRows()): |
|---|
| 765 | Atoms.SetReadOnly(row,colType,True) |
|---|
| 766 | Atoms.SetReadOnly(row,colSS,True) #site sym |
|---|
| 767 | Atoms.SetReadOnly(row,colSS+1,True) #Mult |
|---|
| 768 | if Atoms.GetCellValue(row,colIA) == 'A': |
|---|
| 769 | CSI = G2spc.GetCSuinel(atomData[row][colLabels.index('site sym')]) |
|---|
| 770 | Atoms.SetCellStyle(row,colUiso,VERY_LIGHT_GREY,True) |
|---|
| 771 | Atoms.SetCellTextColour(row,colUiso,VERY_LIGHT_GREY) |
|---|
| 772 | for i in range(6): |
|---|
| 773 | ci = colU11+i |
|---|
| 774 | Atoms.SetCellTextColour(row,ci,BLACK) |
|---|
| 775 | Atoms.SetCellStyle(row,ci,VERY_LIGHT_GREY,True) |
|---|
| 776 | if CSI[2][i]: |
|---|
| 777 | Atoms.SetCellStyle(row,ci,WHITE,False) |
|---|
| 778 | else: |
|---|
| 779 | Atoms.SetCellStyle(row,colUiso,WHITE,False) |
|---|
| 780 | Atoms.SetCellTextColour(row,colUiso,BLACK) |
|---|
| 781 | for i in range(6): |
|---|
| 782 | ci = colU11+i |
|---|
| 783 | Atoms.SetCellStyle(row,ci,VERY_LIGHT_GREY,True) |
|---|
| 784 | Atoms.SetCellTextColour(row,ci,VERY_LIGHT_GREY) |
|---|
| 785 | |
|---|
| 786 | def OnAtomAdd(event): |
|---|
| 787 | AtomAdd(0,0,0) |
|---|
| 788 | FillAtomsGrid() |
|---|
| 789 | event.StopPropagation() |
|---|
| 790 | |
|---|
| 791 | def OnAtomTestAdd(event): |
|---|
| 792 | try: |
|---|
| 793 | drawData = data['Drawing'] |
|---|
| 794 | x,y,z = drawData['testPos'][0] |
|---|
| 795 | AtomAdd(x,y,z) |
|---|
| 796 | except: |
|---|
| 797 | AtomAdd(0,0,0) |
|---|
| 798 | FillAtomsGrid() |
|---|
| 799 | event.StopPropagation() |
|---|
| 800 | |
|---|
| 801 | def AtomAdd(x,y,z): |
|---|
| 802 | atomData = data['Atoms'] |
|---|
| 803 | generalData = data['General'] |
|---|
| 804 | Ncol = Atoms.GetNumberCols() |
|---|
| 805 | atId = ran.randint(0,sys.maxint) |
|---|
| 806 | E,SGData = G2spc.SpcGroup(generalData['SGData']['SpGrp']) |
|---|
| 807 | Sytsym,Mult = G2spc.SytSym([x,y,z],SGData) |
|---|
| 808 | if generalData['Type'] == 'macromolecular': |
|---|
| 809 | atomData.append([0,'UNK','','UNK','H','',x,y,z,1,Sytsym,Mult,'I',0.10,0,0,0,0,0,0,atId]) |
|---|
| 810 | elif generalData['Type'] == 'nuclear': |
|---|
| 811 | atomData.append(['UNK','H','',x,y,z,1,Sytsym,Mult,'I',0.01,0,0,0,0,0,0,atId]) |
|---|
| 812 | elif generalData['Type'] == 'magnetic': |
|---|
| 813 | atomData.append(['UNK','H','',x,y,z,1,Sytsym,Mult,0,'I',0.01,0,0,0,0,0,0,0,0,0,atId]) |
|---|
| 814 | SetupGeneral() |
|---|
| 815 | if 'Atoms' in data['Drawing']: |
|---|
| 816 | DrawAtomAdd(data['Drawing'],atomData[-1]) |
|---|
| 817 | G2plt.PlotStructure(self,data) |
|---|
| 818 | |
|---|
| 819 | def OnAtomInsert(event): |
|---|
| 820 | AtomInsert(0,0,0) |
|---|
| 821 | FillAtomsGrid() |
|---|
| 822 | event.StopPropagation() |
|---|
| 823 | |
|---|
| 824 | def OnAtomTestInsert(event): |
|---|
| 825 | if 'Drawing' in data: |
|---|
| 826 | drawData = data['Drawing'] |
|---|
| 827 | x,y,z = drawData['testPos'][0] |
|---|
| 828 | AtomAdd(x,y,z) |
|---|
| 829 | FillAtomsGrid() |
|---|
| 830 | event.StopPropagation() |
|---|
| 831 | |
|---|
| 832 | def AtomInsert(x,y,z): |
|---|
| 833 | indx = Atoms.GetSelectedRows() |
|---|
| 834 | if indx: |
|---|
| 835 | indx = indx[0] |
|---|
| 836 | atomData = data['Atoms'] |
|---|
| 837 | generalData = data['General'] |
|---|
| 838 | Ncol = Atoms.GetNumberCols() |
|---|
| 839 | E,SGData = G2spc.SpcGroup(generalData['SGData']['SpGrp']) |
|---|
| 840 | Sytsym,Mult = G2spc.SytSym([0,0,0],SGData) |
|---|
| 841 | atId = ran.randint(0,sys.maxint) |
|---|
| 842 | if generalData['Type'] == 'macromolecular': |
|---|
| 843 | atomData.insert(indx,[0,'UNK','','UNK','UNK','',x,y,z,1,Sytsym,Mult,'I',0.10,0,0,0,0,0,0,atId]) |
|---|
| 844 | elif generalData['Type'] == 'nuclear': |
|---|
| 845 | atomData.insert(indx,['UNK','UNK','',x,y,z,1,Sytsym,Mult,'I',0.01,0,0,0,0,0,0,atId]) |
|---|
| 846 | elif generalData['Type'] == 'magnetic': |
|---|
| 847 | 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]) |
|---|
| 848 | SetupGeneral() |
|---|
| 849 | |
|---|
| 850 | def AtomDelete(event): |
|---|
| 851 | indx = Atoms.GetSelectedRows() |
|---|
| 852 | IDs = [] |
|---|
| 853 | if indx: |
|---|
| 854 | atomData = data['Atoms'] |
|---|
| 855 | indx.reverse() |
|---|
| 856 | for ind in indx: |
|---|
| 857 | atom = atomData[ind] |
|---|
| 858 | IDs.append(atom[-1]) |
|---|
| 859 | del atomData[ind] |
|---|
| 860 | if 'Atoms' in data['Drawing']: |
|---|
| 861 | DrawAtomsDeleteByIDs(IDs) |
|---|
| 862 | FillAtomsGrid() |
|---|
| 863 | G2plt.PlotStructure(self,data) |
|---|
| 864 | event.StopPropagation() |
|---|
| 865 | |
|---|
| 866 | def AtomRefine(event): |
|---|
| 867 | colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())] |
|---|
| 868 | c = colLabels.index('refine') |
|---|
| 869 | indx = Atoms.GetSelectedRows() |
|---|
| 870 | if indx: |
|---|
| 871 | atomData = data['Atoms'] |
|---|
| 872 | generalData = data['General'] |
|---|
| 873 | Type = generalData['Type'] |
|---|
| 874 | if Type in ['nuclear','macromolecular']: |
|---|
| 875 | choice = ['F - site fraction','X - coordinates','U - thermal parameters'] |
|---|
| 876 | elif Type == 'magnetic': |
|---|
| 877 | choice = ['F - site fraction','X - coordinates','U - thermal parameters','M - magnetic moment'] |
|---|
| 878 | dlg = wx.MultiChoiceDialog(self,'Select','Refinement controls',choice) |
|---|
| 879 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 880 | sel = dlg.GetSelections() |
|---|
| 881 | parms = '' |
|---|
| 882 | for x in sel: |
|---|
| 883 | parms += choice[x][0] |
|---|
| 884 | for r in indx: |
|---|
| 885 | atomData[r][c] = parms |
|---|
| 886 | Atoms.ForceRefresh() |
|---|
| 887 | dlg.Destroy() |
|---|
| 888 | |
|---|
| 889 | def AtomModify(event): #intent to implement global modifications (+,-,*,/, etc.)? |
|---|
| 890 | indx = Atoms.GetSelectedRows() |
|---|
| 891 | if indx: |
|---|
| 892 | atomData = data['Atoms'] |
|---|
| 893 | generalData = data['General'] |
|---|
| 894 | |
|---|
| 895 | def AtomTransform(event): |
|---|
| 896 | indx = Atoms.GetSelectedRows() |
|---|
| 897 | if indx: |
|---|
| 898 | colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())] |
|---|
| 899 | cx = colLabels.index('x') |
|---|
| 900 | cuia = colLabels.index('I/A') |
|---|
| 901 | cuij = colLabels.index('U11') |
|---|
| 902 | css = colLabels.index('site sym') |
|---|
| 903 | atomData = data['Atoms'] |
|---|
| 904 | generalData = data['General'] |
|---|
| 905 | SGData = generalData['SGData'] |
|---|
| 906 | dlg = SymOpDialog(self,SGData,True) |
|---|
| 907 | try: |
|---|
| 908 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 909 | Inv,Cent,Opr,Cell,New = dlg.GetSelection() |
|---|
| 910 | Cell = np.array(Cell) |
|---|
| 911 | cent = SGData['SGCen'][Cent] |
|---|
| 912 | M,T = SGData['SGOps'][Opr] |
|---|
| 913 | for ind in indx: |
|---|
| 914 | XYZ = np.array(atomData[ind][cx:cx+3]) |
|---|
| 915 | XYZ = np.inner(M,XYZ)+T |
|---|
| 916 | if Inv: |
|---|
| 917 | XYZ = -XYZ |
|---|
| 918 | XYZ = XYZ+cent+Cell |
|---|
| 919 | if New: |
|---|
| 920 | atom = copy.copy(atomData[ind]) |
|---|
| 921 | else: |
|---|
| 922 | atom = atomData[ind] |
|---|
| 923 | atom[cx:cx+3] = XYZ |
|---|
| 924 | atom[css:css+2] = G2spc.SytSym(XYZ,SGData) |
|---|
| 925 | if atom[cuia] == 'A': |
|---|
| 926 | Uij = atom[cuij:cuij+6] |
|---|
| 927 | U = G2spc.Uij2U(Uij) |
|---|
| 928 | U = np.inner(np.inner(M,U),M) |
|---|
| 929 | Uij = G2spc.U2Uij(U) |
|---|
| 930 | atom[cuij:cuij+6] = Uij |
|---|
| 931 | if New: |
|---|
| 932 | atomData.append(atom) |
|---|
| 933 | finally: |
|---|
| 934 | dlg.Destroy() |
|---|
| 935 | Atoms.ClearSelection() |
|---|
| 936 | if New: |
|---|
| 937 | FillAtomsGrid() |
|---|
| 938 | else: |
|---|
| 939 | Atoms.ForceRefresh() |
|---|
| 940 | |
|---|
| 941 | #Structure drawing GUI stuff |
|---|
| 942 | |
|---|
| 943 | def SetupDrawingData(): |
|---|
| 944 | generalData = data['General'] |
|---|
| 945 | atomData = data['Atoms'] |
|---|
| 946 | AA3letter = ['ALA','ARG','ASN','ASP','CYS','GLN','GLU','GLY','HIS','ILE', |
|---|
| 947 | 'LEU','LYS','MET','PHE','PRO','SER','THR','TRP','TYR','VAL','MSE','HOH','WAT','UNK'] |
|---|
| 948 | AA1letter = ['A','R','N','D','C','Q','E','G','H','I', |
|---|
| 949 | 'L','K','M','F','P','S','T','W','Y','V','M',' ',' ',' '] |
|---|
| 950 | defaultDrawing = {'viewPoint':[[0.5,0.5,0.5],[]],'showHydrogen':True,'backColor':[0,0,0],'depthFog':False, |
|---|
| 951 | 'Zclip':50.0,'cameraPos':50.,'radiusFactor':0.85, |
|---|
| 952 | 'bondRadius':0.1,'ballScale':0.33,'vdwScale':0.67,'ellipseProb':50,'sizeH':0.50, |
|---|
| 953 | 'unitCellBox':False,'showABC':True,'selectedAtoms':[], |
|---|
| 954 | 'Rotation':[0.0,0.0,0.0,[]],'bondList':{},'testPos':[[-.1,-.1,-.1],[0.0,0.0,0.0],[0,0]]} |
|---|
| 955 | try: |
|---|
| 956 | drawingData = data['Drawing'] |
|---|
| 957 | except KeyError: |
|---|
| 958 | data['Drawing'] = {} |
|---|
| 959 | drawingData = data['Drawing'] |
|---|
| 960 | if not drawingData: #fill with defaults if empty |
|---|
| 961 | drawingData = copy.copy(defaultDrawing) |
|---|
| 962 | drawingData['Atoms'] = [] |
|---|
| 963 | cx,ct,cs = [0,0,0] |
|---|
| 964 | if generalData['Type'] == 'nuclear': |
|---|
| 965 | cx,ct,cs = [2,1,6] #x, type & style |
|---|
| 966 | elif generalData['Type'] == 'macromolecular': |
|---|
| 967 | cx,ct,cs = [5,4,9] #x, type & style |
|---|
| 968 | elif generalData['Type'] == 'magnetic': |
|---|
| 969 | cx,ct,cs = [2,1,6] #x, type & style |
|---|
| 970 | # elif generalData['Type'] == 'modulated': |
|---|
| 971 | # ????? for future |
|---|
| 972 | if not drawingData['Atoms']: |
|---|
| 973 | for atom in atomData: |
|---|
| 974 | DrawAtomAdd(drawingData,atom) |
|---|
| 975 | drawingData['atomPtrs'] = [cx,ct,cs] |
|---|
| 976 | data['Drawing'] = drawingData |
|---|
| 977 | |
|---|
| 978 | def MakeDrawAtom(atom,oldatom=None): |
|---|
| 979 | AA3letter = ['ALA','ARG','ASN','ASP','CYS','GLN','GLU','GLY','HIS','ILE', |
|---|
| 980 | 'LEU','LYS','MET','PHE','PRO','SER','THR','TRP','TYR','VAL','MSE','HOH','WAT','UNK'] |
|---|
| 981 | AA1letter = ['A','R','N','D','C','Q','E','G','H','I', |
|---|
| 982 | 'L','K','M','F','P','S','T','W','Y','V','M',' ',' ',' '] |
|---|
| 983 | generalData = data['General'] |
|---|
| 984 | SGData = generalData['SGData'] |
|---|
| 985 | if generalData['Type'] == 'nuclear': |
|---|
| 986 | if oldatom: |
|---|
| 987 | opr = oldatom[5] |
|---|
| 988 | if atom[9] == 'A': |
|---|
| 989 | X,U = G2spc.ApplyStringOps(opr,SGData,atom[3:6],atom[11:17]) |
|---|
| 990 | atomInfo = [atom[:2]+list(X)+oldatom[5:9]+atom[9:11]+list(U)+oldatom[17:]][0] |
|---|
| 991 | else: |
|---|
| 992 | X = G2spc.ApplyStringOps(opr,SGData,atom[3:6]) |
|---|
| 993 | atomInfo = [atom[:2]+list(X)+oldatom[5:9]+atom[9:]+[oldatom[-1]]][0] |
|---|
| 994 | else: |
|---|
| 995 | atomInfo = [atom[:2]+atom[3:6]+['1',]+['vdW balls',]+ |
|---|
| 996 | ['',]+[[255,255,255],]+atom[9:]+[[],[]]][0] |
|---|
| 997 | ct,cs = [1,8] #type & color |
|---|
| 998 | elif generalData['Type'] == 'macromolecular': |
|---|
| 999 | try: |
|---|
| 1000 | oneLetter = AA3letter.index(atom[1]) |
|---|
| 1001 | except ValueError: |
|---|
| 1002 | oneLetter = -1 |
|---|
| 1003 | atomInfo = [[atom[1].strip()+atom[0],]+ |
|---|
| 1004 | [AA1letter[oneLetter]+atom[0],]+atom[2:5]+ |
|---|
| 1005 | atom[6:9]+['1',]+['sticks',]+['',]+[[255,255,255],]+atom[12:]+[[],[]]][0] |
|---|
| 1006 | ct,cs = [4,11] #type & color |
|---|
| 1007 | elif generalData['Type'] == 'magnetic': |
|---|
| 1008 | if oldatom: |
|---|
| 1009 | atomInfo = [atom[:2]+oldatom[3:]][0] |
|---|
| 1010 | else: |
|---|
| 1011 | atomInfo = [atom[:2]+atom[3:6]+['vdW balls',]+['',]+atom[9:]+[[],[]]][0] |
|---|
| 1012 | ct,cs = [1,8] #type & color |
|---|
| 1013 | # elif generalData['Type'] == 'modulated': |
|---|
| 1014 | # ????? for future |
|---|
| 1015 | atNum = generalData['AtomTypes'].index(atom[ct]) |
|---|
| 1016 | atomInfo[cs] = list(generalData['Color'][atNum]) |
|---|
| 1017 | return atomInfo |
|---|
| 1018 | |
|---|
| 1019 | def DrawAtomAdd(drawingData,atom): |
|---|
| 1020 | drawingData['Atoms'].append(MakeDrawAtom(atom)) |
|---|
| 1021 | |
|---|
| 1022 | def DrawAtomsReplaceByID(drawingData,atom,ID): |
|---|
| 1023 | IDs = [ID,] |
|---|
| 1024 | atomData = drawingData['Atoms'] |
|---|
| 1025 | indx = FindAtomIndexByIDs(atomData,IDs) |
|---|
| 1026 | for ind in indx: |
|---|
| 1027 | atomData[ind] = MakeDrawAtom(atom,atomData[ind]) |
|---|
| 1028 | |
|---|
| 1029 | def UpdateDrawAtoms(): |
|---|
| 1030 | generalData = data['General'] |
|---|
| 1031 | SetupDrawingData() |
|---|
| 1032 | drawingData = data['Drawing'] |
|---|
| 1033 | cx,ct,cs = drawingData['atomPtrs'] |
|---|
| 1034 | atomData = drawingData['Atoms'] |
|---|
| 1035 | Types = [wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,]+3*[wg.GRID_VALUE_FLOAT+':10,5',]+ \ |
|---|
| 1036 | [wg.GRID_VALUE_STRING,wg.GRID_VALUE_CHOICE+": ,lines,vdW balls,sticks,balls & sticks,ellipsoids,polyhedra", |
|---|
| 1037 | wg.GRID_VALUE_CHOICE+": ,type,name,number",wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,] |
|---|
| 1038 | styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids','polyhedra'] |
|---|
| 1039 | labelChoice = [' ','type','name','number'] |
|---|
| 1040 | colLabels = ['Name','Type','x','y','z','Sym Op','Style','Label','Color','I/A'] |
|---|
| 1041 | if generalData['Type'] == 'macromolecular': |
|---|
| 1042 | colLabels = ['Residue','1-letter','Chain'] + colLabels |
|---|
| 1043 | Types = 3*[wg.GRID_VALUE_STRING,]+Types |
|---|
| 1044 | Types[8] = wg.GRID_VALUE_CHOICE+": ,lines,vdW balls,sticks,balls & sticks,ellipsoids,backbone,ribbons,schematic" |
|---|
| 1045 | styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids','backbone','ribbons','schematic'] |
|---|
| 1046 | labelChoice = [' ','type','name','number','residue','1-letter','chain'] |
|---|
| 1047 | Types[9] = wg.GRID_VALUE_CHOICE+": ,type,name,number,residue,1-letter,chain" |
|---|
| 1048 | # elif generalData['Type'] == 'modulated': |
|---|
| 1049 | # Types += [] |
|---|
| 1050 | # colLabels += [] |
|---|
| 1051 | |
|---|
| 1052 | def RefreshAtomGrid(event): |
|---|
| 1053 | |
|---|
| 1054 | def SetChoice(name,c,n=0): |
|---|
| 1055 | choice = [] |
|---|
| 1056 | for r in range(len(atomData)): |
|---|
| 1057 | if n: |
|---|
| 1058 | srchStr = str(atomData[r][c][:n]) |
|---|
| 1059 | else: |
|---|
| 1060 | srchStr = str(atomData[r][c]) |
|---|
| 1061 | if srchStr not in choice: |
|---|
| 1062 | if n: |
|---|
| 1063 | choice.append(str(atomData[r][c][:n])) |
|---|
| 1064 | else: |
|---|
| 1065 | choice.append(str(atomData[r][c])) |
|---|
| 1066 | choice.sort() |
|---|
| 1067 | |
|---|
| 1068 | dlg = wx.MultiChoiceDialog(self,'Select',name,choice) |
|---|
| 1069 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1070 | sel = dlg.GetSelections() |
|---|
| 1071 | parms = [] |
|---|
| 1072 | for x in sel: |
|---|
| 1073 | parms.append(choice[x]) |
|---|
| 1074 | noSkip = False |
|---|
| 1075 | drawAtoms.ClearSelection() |
|---|
| 1076 | drawingData['selectedAtoms'] = [] |
|---|
| 1077 | for row in range(len(atomData)): |
|---|
| 1078 | test = atomData[row][c] |
|---|
| 1079 | if n: |
|---|
| 1080 | test = test[:n] |
|---|
| 1081 | if test in parms: |
|---|
| 1082 | drawAtoms.SelectRow(row,True) |
|---|
| 1083 | drawingData['selectedAtoms'].append(row) |
|---|
| 1084 | G2plt.PlotStructure(self,data) |
|---|
| 1085 | dlg.Destroy() |
|---|
| 1086 | |
|---|
| 1087 | r,c = event.GetRow(),event.GetCol() |
|---|
| 1088 | if r < 0 and c < 0: |
|---|
| 1089 | for row in range(drawAtoms.GetNumberRows()): |
|---|
| 1090 | drawingData['selectedAtoms'].append(row) |
|---|
| 1091 | drawAtoms.SelectRow(row,True) |
|---|
| 1092 | elif r < 0: #dclick on col label |
|---|
| 1093 | sel = -1 |
|---|
| 1094 | Parms = False |
|---|
| 1095 | noSkip = True |
|---|
| 1096 | if drawAtoms.GetColLabelValue(c) == 'Style': |
|---|
| 1097 | dlg = wx.SingleChoiceDialog(self,'Select','Atom drawing style',styleChoice) |
|---|
| 1098 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1099 | sel = dlg.GetSelection() |
|---|
| 1100 | parms = styleChoice[sel] |
|---|
| 1101 | for r in range(len(atomData)): |
|---|
| 1102 | atomData[r][c] = parms |
|---|
| 1103 | drawAtoms.SetCellValue(r,c,parms) |
|---|
| 1104 | FindBonds() |
|---|
| 1105 | G2plt.PlotStructure(self,data) |
|---|
| 1106 | dlg.Destroy() |
|---|
| 1107 | elif drawAtoms.GetColLabelValue(c) == 'Label': |
|---|
| 1108 | dlg = wx.SingleChoiceDialog(self,'Select','Atom labelling style',labelChoice) |
|---|
| 1109 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1110 | sel = dlg.GetSelection() |
|---|
| 1111 | parms = labelChoice[sel] |
|---|
| 1112 | for r in range(len(atomData)): |
|---|
| 1113 | atomData[r][c] = parms |
|---|
| 1114 | drawAtoms.SetCellValue(r,c,parms) |
|---|
| 1115 | dlg.Destroy() |
|---|
| 1116 | elif drawAtoms.GetColLabelValue(c) == 'Color': |
|---|
| 1117 | dlg = wx.ColourDialog(self) |
|---|
| 1118 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1119 | color = dlg.GetColourData().GetColour() |
|---|
| 1120 | attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop! |
|---|
| 1121 | attr.SetReadOnly(True) |
|---|
| 1122 | attr.SetBackgroundColour(color) |
|---|
| 1123 | for r in range(len(atomData)): |
|---|
| 1124 | atomData[r][c] = color |
|---|
| 1125 | drawingData['Atoms'][r][c] = color |
|---|
| 1126 | drawAtoms.SetAttr(r,c,attr) |
|---|
| 1127 | UpdateDrawAtoms() |
|---|
| 1128 | dlg.Destroy() |
|---|
| 1129 | elif drawAtoms.GetColLabelValue(c) == 'Residue': |
|---|
| 1130 | SetChoice('Residue',c,3) |
|---|
| 1131 | elif drawAtoms.GetColLabelValue(c) == '1-letter': |
|---|
| 1132 | SetChoice('1-letter',c,1) |
|---|
| 1133 | elif drawAtoms.GetColLabelValue(c) == 'Chain': |
|---|
| 1134 | SetChoice('Chain',c) |
|---|
| 1135 | elif drawAtoms.GetColLabelValue(c) == 'Name': |
|---|
| 1136 | SetChoice('Name',c) |
|---|
| 1137 | elif drawAtoms.GetColLabelValue(c) == 'Sym Op': |
|---|
| 1138 | SetChoice('Name',c) |
|---|
| 1139 | elif drawAtoms.GetColLabelValue(c) == 'Type': |
|---|
| 1140 | SetChoice('Type',c) |
|---|
| 1141 | elif drawAtoms.GetColLabelValue(c) in ['x','y','z','I/A']: |
|---|
| 1142 | drawAtoms.ClearSelection() |
|---|
| 1143 | else: |
|---|
| 1144 | if drawAtoms.GetColLabelValue(c) in ['Style','Label']: |
|---|
| 1145 | atomData[r][c] = drawAtoms.GetCellValue(r,c) |
|---|
| 1146 | FindBonds() |
|---|
| 1147 | elif drawAtoms.GetColLabelValue(c) == 'Color': |
|---|
| 1148 | color = atomData[r][c] |
|---|
| 1149 | colors = wx.ColourData() |
|---|
| 1150 | colors.SetChooseFull(True) |
|---|
| 1151 | colors.SetCustomColour(0,color) |
|---|
| 1152 | colors.SetColour(color) |
|---|
| 1153 | dlg = wx.ColourDialog(self,colors) |
|---|
| 1154 | dlg.GetColourData().SetCustomColour(0,color) |
|---|
| 1155 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1156 | color = dlg.GetColourData().GetColour() |
|---|
| 1157 | attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop! |
|---|
| 1158 | attr.SetReadOnly(True) |
|---|
| 1159 | attr.SetBackgroundColour(color) |
|---|
| 1160 | atomData[r][c] = color |
|---|
| 1161 | drawingData['Atoms'][r][c] = color |
|---|
| 1162 | drawAtoms.SetAttr(i,cs+2,attr) |
|---|
| 1163 | dlg.Destroy() |
|---|
| 1164 | event.StopPropagation() |
|---|
| 1165 | UpdateDrawAtoms() |
|---|
| 1166 | G2plt.PlotStructure(self,data) |
|---|
| 1167 | |
|---|
| 1168 | def RowSelect(event): |
|---|
| 1169 | r,c = event.GetRow(),event.GetCol() |
|---|
| 1170 | if r < 0 and c < 0: |
|---|
| 1171 | if drawAtoms.IsSelection(): |
|---|
| 1172 | drawAtoms.ClearSelection() |
|---|
| 1173 | elif c < 0: #only row clicks |
|---|
| 1174 | if event.ControlDown(): |
|---|
| 1175 | if r in drawAtoms.GetSelectedRows(): |
|---|
| 1176 | drawAtoms.DeselectRow(r) |
|---|
| 1177 | else: |
|---|
| 1178 | drawAtoms.SelectRow(r,True) |
|---|
| 1179 | elif event.ShiftDown(): |
|---|
| 1180 | for row in range(r+1): |
|---|
| 1181 | drawAtoms.SelectRow(row,True) |
|---|
| 1182 | else: |
|---|
| 1183 | drawAtoms.ClearSelection() |
|---|
| 1184 | drawAtoms.SelectRow(r,True) |
|---|
| 1185 | drawingData['selectedAtoms'] = [] |
|---|
| 1186 | drawingData['selectedAtoms'] = drawAtoms.GetSelectedRows() |
|---|
| 1187 | G2plt.PlotStructure(self,data) |
|---|
| 1188 | |
|---|
| 1189 | table = [] |
|---|
| 1190 | rowLabels = [] |
|---|
| 1191 | for i,atom in enumerate(drawingData['Atoms']): |
|---|
| 1192 | table.append(atom[:colLabels.index('I/A')+1]) |
|---|
| 1193 | rowLabels.append(str(i)) |
|---|
| 1194 | |
|---|
| 1195 | atomTable = G2gd.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types) |
|---|
| 1196 | drawAtoms.SetTable(atomTable, True) |
|---|
| 1197 | drawAtoms.SetMargins(0,0) |
|---|
| 1198 | drawAtoms.AutoSizeColumns(True) |
|---|
| 1199 | drawAtoms.SetColSize(colLabels.index('Style'),80) |
|---|
| 1200 | drawAtoms.SetColSize(colLabels.index('Color'),50) |
|---|
| 1201 | drawAtoms.Bind(wg.EVT_GRID_CELL_CHANGE, RefreshAtomGrid) |
|---|
| 1202 | drawAtoms.Bind(wg.EVT_GRID_LABEL_LEFT_DCLICK, RefreshAtomGrid) |
|---|
| 1203 | drawAtoms.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, RefreshAtomGrid) |
|---|
| 1204 | drawAtoms.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, RowSelect) |
|---|
| 1205 | for i,atom in enumerate(drawingData['Atoms']): |
|---|
| 1206 | attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop! |
|---|
| 1207 | attr.SetReadOnly(True) |
|---|
| 1208 | attr.SetBackgroundColour(atom[cs+2]) |
|---|
| 1209 | drawAtoms.SetAttr(i,cs+2,attr) |
|---|
| 1210 | drawAtoms.SetCellValue(i,cs+2,'') |
|---|
| 1211 | indx = drawingData['selectedAtoms'] |
|---|
| 1212 | if indx: |
|---|
| 1213 | for r in range(len(atomData)): |
|---|
| 1214 | if r in indx: |
|---|
| 1215 | drawAtoms.SelectRow(r) |
|---|
| 1216 | for c in range(len(colLabels)): |
|---|
| 1217 | attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop! |
|---|
| 1218 | attr.SetReadOnly(True) |
|---|
| 1219 | attr.SetBackgroundColour(VERY_LIGHT_GREY) |
|---|
| 1220 | if colLabels[c] not in ['Style','Label','Color']: |
|---|
| 1221 | drawAtoms.SetColAttr(c,attr) |
|---|
| 1222 | self.dataFrame.setSizePosLeft([600,300]) |
|---|
| 1223 | |
|---|
| 1224 | FindBonds() |
|---|
| 1225 | drawAtoms.ClearSelection() |
|---|
| 1226 | G2plt.PlotStructure(self,data) |
|---|
| 1227 | |
|---|
| 1228 | def DrawAtomStyle(event): |
|---|
| 1229 | indx = drawAtoms.GetSelectedRows() |
|---|
| 1230 | if indx: |
|---|
| 1231 | generalData = data['General'] |
|---|
| 1232 | atomData = data['Drawing']['Atoms'] |
|---|
| 1233 | cx,ct,cs = data['Drawing']['atomPtrs'] |
|---|
| 1234 | styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids','polyhedra'] |
|---|
| 1235 | if generalData['Type'] == 'macromolecular': |
|---|
| 1236 | styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids', |
|---|
| 1237 | 'backbone','ribbons','schematic'] |
|---|
| 1238 | dlg = wx.SingleChoiceDialog(self,'Select','Atom drawing style',styleChoice) |
|---|
| 1239 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1240 | sel = dlg.GetSelection() |
|---|
| 1241 | parms = styleChoice[sel] |
|---|
| 1242 | for r in indx: |
|---|
| 1243 | atomData[r][cs] = parms |
|---|
| 1244 | drawAtoms.SetCellValue(r,cs,parms) |
|---|
| 1245 | dlg.Destroy() |
|---|
| 1246 | FindBonds() |
|---|
| 1247 | drawAtoms.ClearSelection() |
|---|
| 1248 | G2plt.PlotStructure(self,data) |
|---|
| 1249 | |
|---|
| 1250 | def DrawAtomLabel(event): |
|---|
| 1251 | indx = drawAtoms.GetSelectedRows() |
|---|
| 1252 | if indx: |
|---|
| 1253 | generalData = data['General'] |
|---|
| 1254 | atomData = data['Drawing']['Atoms'] |
|---|
| 1255 | cx,ct,cs = data['Drawing']['atomPtrs'] |
|---|
| 1256 | styleChoice = [' ','type','name','number'] |
|---|
| 1257 | if generalData['Type'] == 'macromolecular': |
|---|
| 1258 | styleChoice = [' ','type','name','number','residue','1-letter','chain'] |
|---|
| 1259 | dlg = wx.SingleChoiceDialog(self,'Select','Atom label style',styleChoice) |
|---|
| 1260 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1261 | sel = dlg.GetSelection() |
|---|
| 1262 | parms = styleChoice[sel] |
|---|
| 1263 | for r in indx: |
|---|
| 1264 | atomData[r][cs+1] = parms |
|---|
| 1265 | drawAtoms.SetCellValue(r,cs+1,parms) |
|---|
| 1266 | dlg.Destroy() |
|---|
| 1267 | drawAtoms.ClearSelection() |
|---|
| 1268 | G2plt.PlotStructure(self,data) |
|---|
| 1269 | |
|---|
| 1270 | def DrawAtomColor(event): |
|---|
| 1271 | |
|---|
| 1272 | indx = drawAtoms.GetSelectedRows() |
|---|
| 1273 | if indx: |
|---|
| 1274 | if len(indx) > 1: |
|---|
| 1275 | self.dataFrame.SetStatusText('Select Custom Color, change color, Add to Custom Colors, then OK') |
|---|
| 1276 | else: |
|---|
| 1277 | self.dataFrame.SetStatusText('Change color, Add to Custom Colors, then OK') |
|---|
| 1278 | generalData = data['General'] |
|---|
| 1279 | atomData = data['Drawing']['Atoms'] |
|---|
| 1280 | cx,ct,cs = data['Drawing']['atomPtrs'] |
|---|
| 1281 | atmColors = [] |
|---|
| 1282 | atmTypes = [] |
|---|
| 1283 | for r in indx: |
|---|
| 1284 | if atomData[r][cs+2] not in atmColors: |
|---|
| 1285 | atmColors.append(atomData[r][cs+2]) |
|---|
| 1286 | atmTypes.append(atomData[r][ct]) |
|---|
| 1287 | if len(atmColors) > 16: |
|---|
| 1288 | break |
|---|
| 1289 | colors = wx.ColourData() |
|---|
| 1290 | colors.SetChooseFull(True) |
|---|
| 1291 | for i,color in enumerate(atmColors): |
|---|
| 1292 | colors.SetCustomColour(i,color) |
|---|
| 1293 | dlg = wx.ColourDialog(self,colors) |
|---|
| 1294 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1295 | for i in range(len(atmColors)): |
|---|
| 1296 | atmColors[i] = dlg.GetColourData().GetCustomColour(i) |
|---|
| 1297 | colorDict = dict(zip(atmTypes,atmColors)) |
|---|
| 1298 | for r in indx: |
|---|
| 1299 | color = colorDict[atomData[r][ct]] |
|---|
| 1300 | atomData[r][cs+2] = color |
|---|
| 1301 | attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop! |
|---|
| 1302 | attr.SetBackgroundColour(color) |
|---|
| 1303 | drawAtoms.SetAttr(r,cs+2,attr) |
|---|
| 1304 | data['Drawing']['Atoms'][r][cs+2] = color |
|---|
| 1305 | drawAtoms.ClearSelection() |
|---|
| 1306 | dlg.Destroy() |
|---|
| 1307 | self.dataFrame.SetStatusText('') |
|---|
| 1308 | |
|---|
| 1309 | def ResetAtomColors(event): |
|---|
| 1310 | generalData = data['General'] |
|---|
| 1311 | atomData = data['Drawing']['Atoms'] |
|---|
| 1312 | cx,ct,cs = data['Drawing']['atomPtrs'] |
|---|
| 1313 | for atom in atomData: |
|---|
| 1314 | atNum = generalData['AtomTypes'].index(atom[ct]) |
|---|
| 1315 | atom[cs+2] = list(generalData['Color'][atNum]) |
|---|
| 1316 | UpdateDrawAtoms() |
|---|
| 1317 | drawAtoms.ClearSelection() |
|---|
| 1318 | G2plt.PlotStructure(self,data) |
|---|
| 1319 | |
|---|
| 1320 | def SetViewPoint(event): |
|---|
| 1321 | indx = drawAtoms.GetSelectedRows() |
|---|
| 1322 | if indx: |
|---|
| 1323 | atomData = data['Drawing']['Atoms'] |
|---|
| 1324 | cx = data['Drawing']['atomPtrs'][0] |
|---|
| 1325 | data['Drawing']['viewPoint'] = [atomData[indx[0]][cx:cx+3],[indx[0],0]] |
|---|
| 1326 | drawAtoms.ClearSelection() #do I really want to do this? |
|---|
| 1327 | G2plt.PlotStructure(self,data) |
|---|
| 1328 | |
|---|
| 1329 | def noDuplicate(xyz,atomData): #be careful where this is used - it's slow |
|---|
| 1330 | cx = data['Drawing']['atomPtrs'][0] |
|---|
| 1331 | if True in [np.allclose(np.array(xyz),np.array(atom[cx:cx+3]),atol=0.0002) for atom in atomData]: |
|---|
| 1332 | return False |
|---|
| 1333 | else: |
|---|
| 1334 | return True |
|---|
| 1335 | |
|---|
| 1336 | def AddSymEquiv(event): |
|---|
| 1337 | indx = drawAtoms.GetSelectedRows() |
|---|
| 1338 | indx.sort() |
|---|
| 1339 | if indx: |
|---|
| 1340 | colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())] |
|---|
| 1341 | cx = colLabels.index('x') |
|---|
| 1342 | cuia = colLabels.index('I/A') |
|---|
| 1343 | cuij = cuia+2 |
|---|
| 1344 | atomData = data['Drawing']['Atoms'] |
|---|
| 1345 | generalData = data['General'] |
|---|
| 1346 | SGData = generalData['SGData'] |
|---|
| 1347 | dlg = SymOpDialog(self,SGData,False) |
|---|
| 1348 | try: |
|---|
| 1349 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1350 | Inv,Cent,Opr,Cell,New = dlg.GetSelection() |
|---|
| 1351 | Cell = np.array(Cell) |
|---|
| 1352 | cent = SGData['SGCen'][Cent] |
|---|
| 1353 | M,T = SGData['SGOps'][Opr] |
|---|
| 1354 | for ind in indx: |
|---|
| 1355 | XYZ = np.array(atomData[ind][cx:cx+3]) |
|---|
| 1356 | XYZ = np.inner(M,XYZ)+T |
|---|
| 1357 | if Inv: |
|---|
| 1358 | XYZ = -XYZ |
|---|
| 1359 | XYZ = XYZ+cent+Cell |
|---|
| 1360 | if noDuplicate(XYZ,atomData): |
|---|
| 1361 | atom = copy.copy(atomData[ind]) |
|---|
| 1362 | atom[cx:cx+3] = XYZ |
|---|
| 1363 | atomOp = atom[cx+3] |
|---|
| 1364 | newOp = str(((Opr+1)+100*Cent)*(1-2*Inv))+'+'+ \ |
|---|
| 1365 | str(int(Cell[0]))+','+str(int(Cell[1]))+','+str(int(Cell[2])) |
|---|
| 1366 | atom[cx+3] = G2spc.StringOpsProd(atomOp,newOp,SGData) |
|---|
| 1367 | if atom[cuia] == 'A': |
|---|
| 1368 | Uij = atom[cuij:cuij+6] |
|---|
| 1369 | U = G2spc.Uij2U(Uij) |
|---|
| 1370 | U = np.inner(np.inner(M,U),M) |
|---|
| 1371 | Uij = G2spc.U2Uij(U) |
|---|
| 1372 | atom[cuij:cuij+6] = Uij |
|---|
| 1373 | atomData.append(atom) |
|---|
| 1374 | finally: |
|---|
| 1375 | dlg.Destroy() |
|---|
| 1376 | UpdateDrawAtoms() |
|---|
| 1377 | drawAtoms.ClearSelection() |
|---|
| 1378 | G2plt.PlotStructure(self,data) |
|---|
| 1379 | |
|---|
| 1380 | def TransformSymEquiv(event): |
|---|
| 1381 | indx = drawAtoms.GetSelectedRows() |
|---|
| 1382 | indx.sort() |
|---|
| 1383 | if indx: |
|---|
| 1384 | atomData = data['Drawing']['Atoms'] |
|---|
| 1385 | colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())] |
|---|
| 1386 | cx = colLabels.index('x') |
|---|
| 1387 | cuia = colLabels.index('I/A') |
|---|
| 1388 | cuij = cuia+2 |
|---|
| 1389 | atomData = data['Drawing']['Atoms'] |
|---|
| 1390 | generalData = data['General'] |
|---|
| 1391 | SGData = generalData['SGData'] |
|---|
| 1392 | dlg = SymOpDialog(self,SGData,False) |
|---|
| 1393 | try: |
|---|
| 1394 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1395 | Inv,Cent,Opr,Cell,New = dlg.GetSelection() |
|---|
| 1396 | Cell = np.array(Cell) |
|---|
| 1397 | cent = SGData['SGCen'][Cent] |
|---|
| 1398 | M,T = SGData['SGOps'][Opr] |
|---|
| 1399 | for ind in indx: |
|---|
| 1400 | XYZ = np.array(atomData[ind][cx:cx+3]) |
|---|
| 1401 | XYZ = np.inner(M,XYZ)+T |
|---|
| 1402 | if Inv: |
|---|
| 1403 | XYZ = -XYZ |
|---|
| 1404 | XYZ = XYZ+cent+Cell |
|---|
| 1405 | atom = atomData[ind] |
|---|
| 1406 | atom[cx:cx+3] = XYZ |
|---|
| 1407 | atomOp = atom[cx+3] |
|---|
| 1408 | newOp = str(((Opr+1)+100*Cent)*(1-2*Inv))+'+'+ \ |
|---|
| 1409 | str(int(Cell[0]))+','+str(int(Cell[1]))+','+str(int(Cell[2])) |
|---|
| 1410 | atom[cx+3] = G2spc.StringOpsProd(atomOp,newOp,SGData) |
|---|
| 1411 | if atom[cuia] == 'A': |
|---|
| 1412 | Uij = atom[cuij:cuij+6] |
|---|
| 1413 | U = G2spc.Uij2U(Uij) |
|---|
| 1414 | U = np.inner(np.inner(M,U),M) |
|---|
| 1415 | Uij = G2spc.U2Uij(U) |
|---|
| 1416 | atom[cuij:cuij+6] = Uij |
|---|
| 1417 | data['Drawing']['Atoms'] = atomData |
|---|
| 1418 | finally: |
|---|
| 1419 | dlg.Destroy() |
|---|
| 1420 | UpdateDrawAtoms() |
|---|
| 1421 | drawAtoms.ClearSelection() |
|---|
| 1422 | G2plt.PlotStructure(self,data) |
|---|
| 1423 | |
|---|
| 1424 | def FillCoordSphere(event): |
|---|
| 1425 | generalData = data['General'] |
|---|
| 1426 | Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7]) |
|---|
| 1427 | radii = generalData['BondRadii'] |
|---|
| 1428 | atomTypes = generalData['AtomTypes'] |
|---|
| 1429 | try: |
|---|
| 1430 | indH = atomTypes.index('H') |
|---|
| 1431 | radii[indH] = 0.5 |
|---|
| 1432 | except: |
|---|
| 1433 | pass |
|---|
| 1434 | indx = drawAtoms.GetSelectedRows() |
|---|
| 1435 | if indx: |
|---|
| 1436 | indx.sort() |
|---|
| 1437 | atomData = data['Drawing']['Atoms'] |
|---|
| 1438 | numAtoms = len(atomData) |
|---|
| 1439 | cx,ct,cs = data['Drawing']['atomPtrs'] |
|---|
| 1440 | generalData = data['General'] |
|---|
| 1441 | SGData = generalData['SGData'] |
|---|
| 1442 | cellArray = G2lat.CellBlock(1) |
|---|
| 1443 | for ind in indx: |
|---|
| 1444 | atomA = atomData[ind] |
|---|
| 1445 | xyzA = np.array(atomA[cx:cx+3]) |
|---|
| 1446 | indA = atomTypes.index(atomA[ct]) |
|---|
| 1447 | for atomB in atomData[:numAtoms]: |
|---|
| 1448 | indB = atomTypes.index(atomB[ct]) |
|---|
| 1449 | sumR = radii[indA]+radii[indB] |
|---|
| 1450 | xyzB = np.array(atomB[cx:cx+3]) |
|---|
| 1451 | for xyz in cellArray+xyzB: |
|---|
| 1452 | dist = np.sqrt(np.sum(np.inner(Amat,xyz-xyzA)**2)) |
|---|
| 1453 | if 0 < dist <= data['Drawing']['radiusFactor']*sumR: |
|---|
| 1454 | if noDuplicate(xyz,atomData): |
|---|
| 1455 | oprB = atomB[cx+3] |
|---|
| 1456 | C = xyz-xyzB |
|---|
| 1457 | newOp = '1+'+str(int(round(C[0])))+','+str(int(round(C[1])))+','+str(int(round(C[2]))) |
|---|
| 1458 | newAtom = atomB[:] |
|---|
| 1459 | newAtom[cx:cx+3] = xyz |
|---|
| 1460 | newAtom[cx+3] = G2spc.StringOpsProd(oprB,newOp,SGData) |
|---|
| 1461 | atomData.append(newAtom) |
|---|
| 1462 | data['Drawing']['Atoms'] = atomData |
|---|
| 1463 | UpdateDrawAtoms() |
|---|
| 1464 | drawAtoms.ClearSelection() |
|---|
| 1465 | G2plt.PlotStructure(self,data) |
|---|
| 1466 | |
|---|
| 1467 | def FillUnitCell(event): |
|---|
| 1468 | indx = drawAtoms.GetSelectedRows() |
|---|
| 1469 | indx.sort() |
|---|
| 1470 | if indx: |
|---|
| 1471 | atomData = data['Drawing']['Atoms'] |
|---|
| 1472 | colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())] |
|---|
| 1473 | cx = colLabels.index('x') |
|---|
| 1474 | cuia = colLabels.index('I/A') |
|---|
| 1475 | cuij = cuia+2 |
|---|
| 1476 | generalData = data['General'] |
|---|
| 1477 | SGData = generalData['SGData'] |
|---|
| 1478 | for ind in indx: |
|---|
| 1479 | atom = atomData[ind] |
|---|
| 1480 | XYZ = np.array(atom[cx:cx+3]) |
|---|
| 1481 | if atom[cuia] == 'A': |
|---|
| 1482 | Uij = atom[cuij:cuij+6] |
|---|
| 1483 | result = G2spc.GenAtom(XYZ,SGData,False,Uij) |
|---|
| 1484 | for item in result: |
|---|
| 1485 | atom = copy.copy(atomData[ind]) |
|---|
| 1486 | atom[cx:cx+3] = item[0] |
|---|
| 1487 | atom[cx+3] = str(item[2])+'+' \ |
|---|
| 1488 | +str(item[3][0])+','+str(item[3][1])+','+str(item[3][2]) |
|---|
| 1489 | atom[cuij:cuij+6] = item[1] |
|---|
| 1490 | Opp = G2spc.Opposite(item[0]) |
|---|
| 1491 | for xyz in Opp: |
|---|
| 1492 | if noDuplicate(xyz,atomData): |
|---|
| 1493 | cell = np.asarray(np.rint(xyz-atom[cx:cx+3]),dtype=np.int32) |
|---|
| 1494 | cell = '1'+'+'+ \ |
|---|
| 1495 | str(cell[0])+','+str(cell[1])+','+str(cell[2]) |
|---|
| 1496 | atom[cx:cx+3] = xyz |
|---|
| 1497 | atom[cx+3] = G2spc.StringOpsProd(cell,atom[cx+3],SGData) |
|---|
| 1498 | atomData.append(atom[:]) |
|---|
| 1499 | else: |
|---|
| 1500 | result = G2spc.GenAtom(XYZ,SGData,False) |
|---|
| 1501 | for item in result: |
|---|
| 1502 | atom = copy.copy(atomData[ind]) |
|---|
| 1503 | atom[cx:cx+3] = item[0] |
|---|
| 1504 | atom[cx+3] = str(item[1])+'+' \ |
|---|
| 1505 | +str(item[2][0])+','+str(item[2][1])+','+str(item[2][2]) |
|---|
| 1506 | Opp = G2spc.Opposite(item[0]) |
|---|
| 1507 | for xyz in Opp: |
|---|
| 1508 | if noDuplicate(xyz,atomData): |
|---|
| 1509 | cell = np.asarray(np.rint(xyz-atom[cx:cx+3]),dtype=np.int32) |
|---|
| 1510 | cell = '1'+'+'+ \ |
|---|
| 1511 | str(cell[0])+','+str(cell[1])+','+str(cell[2]) |
|---|
| 1512 | atom[cx:cx+3] = xyz |
|---|
| 1513 | atom[cx+3] = G2spc.StringOpsProd(cell,atom[cx+3],SGData) |
|---|
| 1514 | atomData.append(atom[:]) |
|---|
| 1515 | data['Drawing']['Atoms'] = atomData |
|---|
| 1516 | UpdateDrawAtoms() |
|---|
| 1517 | drawAtoms.ClearSelection() |
|---|
| 1518 | G2plt.PlotStructure(self,data) |
|---|
| 1519 | |
|---|
| 1520 | def FindBondsToo(): #works but slow for large structures - keep as reference |
|---|
| 1521 | cx,ct,cs = data['Drawing']['atomPtrs'] |
|---|
| 1522 | atomData = data['Drawing']['Atoms'] |
|---|
| 1523 | generalData = data['General'] |
|---|
| 1524 | Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7]) |
|---|
| 1525 | radii = generalData['BondRadii'] |
|---|
| 1526 | atomTypes = generalData['AtomTypes'] |
|---|
| 1527 | try: |
|---|
| 1528 | indH = atomTypes.index('H') |
|---|
| 1529 | radii[indH] = 0.5 |
|---|
| 1530 | except: |
|---|
| 1531 | pass |
|---|
| 1532 | for atom in atomData: |
|---|
| 1533 | atom[-1] = [] |
|---|
| 1534 | Atoms = [] |
|---|
| 1535 | for i,atom in enumerate(atomData): |
|---|
| 1536 | Atoms.append([i,np.array(atom[cx:cx+3]),atom[cs],radii[atomTypes.index(atom[ct])]]) |
|---|
| 1537 | for atomA in Atoms: |
|---|
| 1538 | if atomA[2] in ['lines','sticks','ellipsoids','balls & sticks','polyhedra']: |
|---|
| 1539 | for atomB in Atoms: |
|---|
| 1540 | Dx = atomB[1]-atomA[1] |
|---|
| 1541 | DX = np.inner(Amat,Dx) |
|---|
| 1542 | dist = np.sqrt(np.sum(DX**2)) |
|---|
| 1543 | sumR = atomA[3]+atomB[3] |
|---|
| 1544 | if 0.5 < dist <= 0.85*sumR: |
|---|
| 1545 | i = atomA[0] |
|---|
| 1546 | if atomA[2] == 'polyhedra': |
|---|
| 1547 | atomData[i][-1].append(DX) |
|---|
| 1548 | elif atomB[1] != 'polyhedra': |
|---|
| 1549 | j = atomB[0] |
|---|
| 1550 | atomData[i][-1].append(Dx*atomA[3]/sumR) |
|---|
| 1551 | atomData[j][-1].append(-Dx*atomB[3]/sumR) |
|---|
| 1552 | |
|---|
| 1553 | def FindBonds(): #uses numpy & masks - very fast even for proteins! |
|---|
| 1554 | import numpy.ma as ma |
|---|
| 1555 | cx,ct,cs = data['Drawing']['atomPtrs'] |
|---|
| 1556 | hydro = data['Drawing']['showHydrogen'] |
|---|
| 1557 | atomData = data['Drawing']['Atoms'] |
|---|
| 1558 | generalData = data['General'] |
|---|
| 1559 | Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7]) |
|---|
| 1560 | radii = generalData['BondRadii'] |
|---|
| 1561 | atomTypes = generalData['AtomTypes'] |
|---|
| 1562 | try: |
|---|
| 1563 | indH = atomTypes.index('H') |
|---|
| 1564 | radii[indH] = 0.5 |
|---|
| 1565 | except: |
|---|
| 1566 | pass |
|---|
| 1567 | for atom in atomData: |
|---|
| 1568 | atom[-2] = [] #clear out old bonds/polyhedra |
|---|
| 1569 | atom[-1] = [] |
|---|
| 1570 | Indx = range(len(atomData)) |
|---|
| 1571 | Atoms = [] |
|---|
| 1572 | Styles = [] |
|---|
| 1573 | Radii = [] |
|---|
| 1574 | for atom in atomData: |
|---|
| 1575 | Atoms.append(np.array(atom[cx:cx+3])) |
|---|
| 1576 | Styles.append(atom[cs]) |
|---|
| 1577 | try: |
|---|
| 1578 | if not hydro and atom[ct] == 'H': |
|---|
| 1579 | Radii.append(0.0) |
|---|
| 1580 | else: |
|---|
| 1581 | Radii.append(radii[atomTypes.index(atom[ct])]) |
|---|
| 1582 | except ValueError: #changed atom type! |
|---|
| 1583 | Radii.append(0.20) |
|---|
| 1584 | Atoms = np.array(Atoms) |
|---|
| 1585 | Radii = np.array(Radii) |
|---|
| 1586 | IASR = zip(Indx,Atoms,Styles,Radii) |
|---|
| 1587 | for atomA in IASR: |
|---|
| 1588 | if atomA[2] in ['lines','sticks','ellipsoids','balls & sticks','polyhedra']: |
|---|
| 1589 | Dx = Atoms-atomA[1] |
|---|
| 1590 | dist = ma.masked_less(np.sqrt(np.sum(np.inner(Amat,Dx)**2,axis=0)),0.5) #gets rid of self & disorder "bonds" < 0.5A |
|---|
| 1591 | sumR = atomA[3]+Radii |
|---|
| 1592 | IndB = ma.nonzero(ma.masked_greater(dist-data['Drawing']['radiusFactor']*sumR,0.)) #get indices of bonded atoms |
|---|
| 1593 | i = atomA[0] |
|---|
| 1594 | for j in IndB[0]: |
|---|
| 1595 | if Styles[i] == 'polyhedra': |
|---|
| 1596 | atomData[i][-2].append(np.inner(Amat,Dx[j])) |
|---|
| 1597 | elif Styles[j] != 'polyhedra' and j > i: |
|---|
| 1598 | atomData[i][-2].append(Dx[j]*Radii[i]/sumR[j]) |
|---|
| 1599 | atomData[j][-2].append(-Dx[j]*Radii[j]/sumR[j]) |
|---|
| 1600 | if Styles[i] == 'polyhedra': |
|---|
| 1601 | Bonds = atomData[i][-2] |
|---|
| 1602 | Faces = [] |
|---|
| 1603 | if len(Bonds) > 2: |
|---|
| 1604 | FaceGen = G2lat.uniqueCombinations(Bonds,3) #N.B. this is a generator |
|---|
| 1605 | for face in FaceGen: |
|---|
| 1606 | vol = nl.det(face) |
|---|
| 1607 | if abs(vol) > 1. or len(Bonds) == 3: |
|---|
| 1608 | if vol < 0.: |
|---|
| 1609 | face = [face[0],face[2],face[1]] |
|---|
| 1610 | face = np.array(face) |
|---|
| 1611 | if not np.array([np.array(nl.det(face-bond))+0.0001 < 0 for bond in Bonds]).any(): |
|---|
| 1612 | norm = np.cross(face[1]-face[0],face[2]-face[0]) |
|---|
| 1613 | norm /= np.sqrt(np.sum(norm**2)) |
|---|
| 1614 | Faces.append([face,norm]) |
|---|
| 1615 | atomData[i][-1] = Faces |
|---|
| 1616 | |
|---|
| 1617 | def DrawAtomsDelete(event): |
|---|
| 1618 | indx = drawAtoms.GetSelectedRows() |
|---|
| 1619 | indx.sort() |
|---|
| 1620 | if indx: |
|---|
| 1621 | atomData = data['Drawing']['Atoms'] |
|---|
| 1622 | indx.reverse() |
|---|
| 1623 | for ind in indx: |
|---|
| 1624 | del atomData[ind] |
|---|
| 1625 | UpdateDrawAtoms() |
|---|
| 1626 | drawAtoms.ClearSelection() |
|---|
| 1627 | G2plt.PlotStructure(self,data) |
|---|
| 1628 | event.StopPropagation() |
|---|
| 1629 | |
|---|
| 1630 | def OnReloadDrawAtoms(event): |
|---|
| 1631 | data['Drawing']['Atoms'] = [] |
|---|
| 1632 | UpdateDrawAtoms() |
|---|
| 1633 | drawAtoms.ClearSelection() |
|---|
| 1634 | G2plt.PlotStructure(self,data) |
|---|
| 1635 | event.StopPropagation() |
|---|
| 1636 | |
|---|
| 1637 | def FindAtomIndexByIDs(atomData,IDs): |
|---|
| 1638 | indx = [] |
|---|
| 1639 | for i,atom in enumerate(atomData): |
|---|
| 1640 | if atom[-2] in IDs: |
|---|
| 1641 | indx.append(i) |
|---|
| 1642 | return indx |
|---|
| 1643 | |
|---|
| 1644 | def DrawAtomsDeleteByIDs(IDs): |
|---|
| 1645 | atomData = data['Drawing']['Atoms'] |
|---|
| 1646 | indx = FindAtomIndexByIDs(atomData,IDs) |
|---|
| 1647 | indx.reverse() |
|---|
| 1648 | for ind in indx: |
|---|
| 1649 | del atomData[ind] |
|---|
| 1650 | |
|---|
| 1651 | def ChangeDrawAtomsByIDs(colName,IDs,value): |
|---|
| 1652 | atomData = data['Drawing']['Atoms'] |
|---|
| 1653 | cx,ct,cs = data['Drawing']['atomPtrs'] |
|---|
| 1654 | if colName == 'Name': |
|---|
| 1655 | col = ct-1 |
|---|
| 1656 | elif colName == 'Type': |
|---|
| 1657 | col = ct |
|---|
| 1658 | elif colName == 'I/A': |
|---|
| 1659 | col = cs |
|---|
| 1660 | indx = FindAtomIndexByIDs(atomData,IDs) |
|---|
| 1661 | for ind in indx: |
|---|
| 1662 | atomData[ind][col] = value |
|---|
| 1663 | |
|---|
| 1664 | def UpdateDrawOptions(): |
|---|
| 1665 | import copy |
|---|
| 1666 | import wx.lib.colourselect as wcs |
|---|
| 1667 | generalData = data['General'] |
|---|
| 1668 | SetupDrawingData() |
|---|
| 1669 | drawingData = data['Drawing'] |
|---|
| 1670 | if generalData['Type'] == 'nuclear': |
|---|
| 1671 | pickChoice = ['Atoms','Bonds','Torsions','Planes'] |
|---|
| 1672 | elif generalData['Type'] == 'macromolecular': |
|---|
| 1673 | pickChoice = ['Atoms','Residues','Chains','Bonds','Torsions','Planes','phi/psi'] |
|---|
| 1674 | |
|---|
| 1675 | def OnZclip(event): |
|---|
| 1676 | drawingData['Zclip'] = Zclip.GetValue() |
|---|
| 1677 | ZclipTxt.SetLabel('Z clipping: '+'%.2fA'%(drawingData['Zclip']*drawingData['cameraPos']/100.)) |
|---|
| 1678 | G2plt.PlotStructure(self,data) |
|---|
| 1679 | |
|---|
| 1680 | def OnCameraPos(event): |
|---|
| 1681 | drawingData['cameraPos'] = cameraPos.GetValue() |
|---|
| 1682 | cameraPosTxt.SetLabel('Camera Distance: '+'%.2f'%(drawingData['cameraPos'])) |
|---|
| 1683 | ZclipTxt.SetLabel('Z clipping: '+'%.2fA'%(drawingData['Zclip']*drawingData['cameraPos']/100.)) |
|---|
| 1684 | G2plt.PlotStructure(self,data) |
|---|
| 1685 | |
|---|
| 1686 | def OnBackColor(event): |
|---|
| 1687 | drawingData['backColor'] = event.GetValue() |
|---|
| 1688 | G2plt.PlotStructure(self,data) |
|---|
| 1689 | |
|---|
| 1690 | def OnBallScale(event): |
|---|
| 1691 | drawingData['ballScale'] = ballScale.GetValue()/100. |
|---|
| 1692 | ballScaleTxt.SetLabel('Ball scale: '+'%.2f'%(drawingData['ballScale'])) |
|---|
| 1693 | G2plt.PlotStructure(self,data) |
|---|
| 1694 | |
|---|
| 1695 | def OnVdWScale(event): |
|---|
| 1696 | drawingData['vdwScale'] = vdwScale.GetValue()/100. |
|---|
| 1697 | vdwScaleTxt.SetLabel('van der Waals scale: '+'%.2f'%(drawingData['vdwScale'])) |
|---|
| 1698 | G2plt.PlotStructure(self,data) |
|---|
| 1699 | |
|---|
| 1700 | def OnEllipseProb(event): |
|---|
| 1701 | drawingData['ellipseProb'] = ellipseProb.GetValue() |
|---|
| 1702 | ellipseProbTxt.SetLabel('Ellipsoid probability: '+'%d%%'%(drawingData['ellipseProb'])) |
|---|
| 1703 | G2plt.PlotStructure(self,data) |
|---|
| 1704 | |
|---|
| 1705 | def OnBondRadius(event): |
|---|
| 1706 | drawingData['bondRadius'] = bondRadius.GetValue()/100. |
|---|
| 1707 | bondRadiusTxt.SetLabel('Bond radius, A: '+'%.2f'%(drawingData['bondRadius'])) |
|---|
| 1708 | G2plt.PlotStructure(self,data) |
|---|
| 1709 | |
|---|
| 1710 | def OnShowABC(event): |
|---|
| 1711 | drawingData['showABC'] = showABC.GetValue() |
|---|
| 1712 | G2plt.PlotStructure(self,data) |
|---|
| 1713 | |
|---|
| 1714 | def OnShowUnitCell(event): |
|---|
| 1715 | drawingData['unitCellBox'] = unitCellBox.GetValue() |
|---|
| 1716 | G2plt.PlotStructure(self,data) |
|---|
| 1717 | |
|---|
| 1718 | def OnShowHyd(event): |
|---|
| 1719 | drawingData['showHydrogen'] = showHydrogen.GetValue() |
|---|
| 1720 | FindBonds() |
|---|
| 1721 | G2plt.PlotStructure(self,data) |
|---|
| 1722 | |
|---|
| 1723 | def OnSizeHatoms(event): |
|---|
| 1724 | try: |
|---|
| 1725 | value = max(0.1,min(1.2,float(sizeH.GetValue()))) |
|---|
| 1726 | except ValueError: |
|---|
| 1727 | value = 0.5 |
|---|
| 1728 | drawingData['sizeH'] = value |
|---|
| 1729 | sizeH.SetValue("%.2f"%(value)) |
|---|
| 1730 | G2plt.PlotStructure(self,data) |
|---|
| 1731 | |
|---|
| 1732 | def OnRadFactor(event): |
|---|
| 1733 | try: |
|---|
| 1734 | value = max(0.1,min(1.2,float(radFactor.GetValue()))) |
|---|
| 1735 | except ValueError: |
|---|
| 1736 | value = 0.85 |
|---|
| 1737 | drawingData['radiusFactor'] = value |
|---|
| 1738 | radFactor.SetValue("%.2f"%(value)) |
|---|
| 1739 | FindBonds() |
|---|
| 1740 | G2plt.PlotStructure(self,data) |
|---|
| 1741 | |
|---|
| 1742 | dataDisplay = wx.Panel(drawOptions) |
|---|
| 1743 | mainSizer = wx.BoxSizer(wx.VERTICAL) |
|---|
| 1744 | mainSizer.Add((5,5),0) |
|---|
| 1745 | mainSizer.Add(wx.StaticText(dataDisplay,-1,'Drawing controls:'),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1746 | mainSizer.Add((5,5),0) |
|---|
| 1747 | |
|---|
| 1748 | slopSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 1749 | slideSizer = wx.FlexGridSizer(6,2) |
|---|
| 1750 | slideSizer.AddGrowableCol(1,1) |
|---|
| 1751 | |
|---|
| 1752 | cameraPosTxt = wx.StaticText(dataDisplay,-1, |
|---|
| 1753 | 'Camera Distance: '+'%.2f'%(drawingData['cameraPos']),name='cameraPos') |
|---|
| 1754 | slideSizer.Add(cameraPosTxt,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1755 | cameraPos = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=drawingData['cameraPos'],name='cameraSlider') |
|---|
| 1756 | cameraPos.SetRange(10,500) |
|---|
| 1757 | cameraPos.Bind(wx.EVT_SLIDER, OnCameraPos) |
|---|
| 1758 | slideSizer.Add(cameraPos,1,wx.EXPAND|wx.RIGHT) |
|---|
| 1759 | |
|---|
| 1760 | ZclipTxt = wx.StaticText(dataDisplay,-1,'Z clipping: '+'%.2fA'%(drawingData['Zclip']*drawingData['cameraPos']/100.)) |
|---|
| 1761 | slideSizer.Add(ZclipTxt,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1762 | Zclip = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=drawingData['Zclip']) |
|---|
| 1763 | Zclip.SetRange(1,99) |
|---|
| 1764 | Zclip.Bind(wx.EVT_SLIDER, OnZclip) |
|---|
| 1765 | slideSizer.Add(Zclip,1,wx.EXPAND|wx.RIGHT) |
|---|
| 1766 | |
|---|
| 1767 | vdwScaleTxt = wx.StaticText(dataDisplay,-1,'van der Waals scale: '+'%.2f'%(drawingData['vdwScale'])) |
|---|
| 1768 | slideSizer.Add(vdwScaleTxt,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1769 | vdwScale = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=int(100*drawingData['vdwScale'])) |
|---|
| 1770 | vdwScale.Bind(wx.EVT_SLIDER, OnVdWScale) |
|---|
| 1771 | slideSizer.Add(vdwScale,1,wx.EXPAND|wx.RIGHT) |
|---|
| 1772 | |
|---|
| 1773 | ellipseProbTxt = wx.StaticText(dataDisplay,-1,'Ellipsoid probability: '+'%d%%'%(drawingData['ellipseProb'])) |
|---|
| 1774 | slideSizer.Add(ellipseProbTxt,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1775 | ellipseProb = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=drawingData['ellipseProb']) |
|---|
| 1776 | ellipseProb.SetRange(1,99) |
|---|
| 1777 | ellipseProb.Bind(wx.EVT_SLIDER, OnEllipseProb) |
|---|
| 1778 | slideSizer.Add(ellipseProb,1,wx.EXPAND|wx.RIGHT) |
|---|
| 1779 | |
|---|
| 1780 | ballScaleTxt = wx.StaticText(dataDisplay,-1,'Ball scale: '+'%.2f'%(drawingData['ballScale'])) |
|---|
| 1781 | slideSizer.Add(ballScaleTxt,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1782 | ballScale = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=int(100*drawingData['ballScale'])) |
|---|
| 1783 | ballScale.Bind(wx.EVT_SLIDER, OnBallScale) |
|---|
| 1784 | slideSizer.Add(ballScale,1,wx.EXPAND|wx.RIGHT) |
|---|
| 1785 | |
|---|
| 1786 | bondRadiusTxt = wx.StaticText(dataDisplay,-1,'Bond radius, A: '+'%.2f'%(drawingData['bondRadius'])) |
|---|
| 1787 | slideSizer.Add(bondRadiusTxt,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1788 | bondRadius = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=int(100*drawingData['bondRadius'])) |
|---|
| 1789 | bondRadius.SetRange(1,25) |
|---|
| 1790 | bondRadius.Bind(wx.EVT_SLIDER, OnBondRadius) |
|---|
| 1791 | slideSizer.Add(bondRadius,1,wx.EXPAND|wx.RIGHT) |
|---|
| 1792 | |
|---|
| 1793 | slopSizer.Add(slideSizer,1,wx.EXPAND|wx.RIGHT) |
|---|
| 1794 | slopSizer.Add((10,5),0) |
|---|
| 1795 | slopSizer.SetMinSize(wx.Size(300,10)) |
|---|
| 1796 | mainSizer.Add(slopSizer,0) |
|---|
| 1797 | mainSizer.Add((5,5),0) |
|---|
| 1798 | |
|---|
| 1799 | flexSizer = wx.FlexGridSizer(5,2,5,0) |
|---|
| 1800 | flexSizer.Add(wx.StaticText(dataDisplay,-1,'View Point: '),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1801 | VP = drawingData['viewPoint'][0] |
|---|
| 1802 | viewPoint = wx.TextCtrl(dataDisplay,value='%.3f, %.3f, %.3f'%(VP[0],VP[1],VP[2]), |
|---|
| 1803 | style=wx.TE_READONLY,size=wx.Size(120,20),name='viewPoint') |
|---|
| 1804 | viewPoint.SetBackgroundColour(VERY_LIGHT_GREY) |
|---|
| 1805 | flexSizer.Add(viewPoint,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1806 | |
|---|
| 1807 | showABC = wx.CheckBox(dataDisplay,-1,label='Show test point?') |
|---|
| 1808 | showABC.Bind(wx.EVT_CHECKBOX, OnShowABC) |
|---|
| 1809 | showABC.SetValue(drawingData['showABC']) |
|---|
| 1810 | flexSizer.Add(showABC,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1811 | |
|---|
| 1812 | unitCellBox = wx.CheckBox(dataDisplay,-1,label='Show unit cell?') |
|---|
| 1813 | unitCellBox.Bind(wx.EVT_CHECKBOX, OnShowUnitCell) |
|---|
| 1814 | unitCellBox.SetValue(drawingData['unitCellBox']) |
|---|
| 1815 | flexSizer.Add(unitCellBox,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1816 | |
|---|
| 1817 | showHydrogen = wx.CheckBox(dataDisplay,-1,label='Show hydrogens?') |
|---|
| 1818 | showHydrogen.Bind(wx.EVT_CHECKBOX, OnShowHyd) |
|---|
| 1819 | showHydrogen.SetValue(drawingData['showHydrogen']) |
|---|
| 1820 | flexSizer.Add(showHydrogen,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1821 | |
|---|
| 1822 | lineSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 1823 | lineSizer.Add(wx.StaticText(dataDisplay,-1,'Background color:'),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1824 | backColor = wcs.ColourSelect(dataDisplay, -1,colour=drawingData['backColor'],size=wx.Size(25,25)) |
|---|
| 1825 | backColor.Bind(wcs.EVT_COLOURSELECT, OnBackColor) |
|---|
| 1826 | lineSizer.Add(backColor,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1827 | flexSizer.Add(lineSizer,0,) |
|---|
| 1828 | |
|---|
| 1829 | flexSizer.Add(wx.StaticText(dataDisplay,-1,'Hydrogen radius, A: '),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1830 | sizeH = wx.TextCtrl(dataDisplay,-1,value='%.2f'%(drawingData['sizeH']),style=wx.TE_PROCESS_ENTER) |
|---|
| 1831 | sizeH.Bind(wx.EVT_TEXT_ENTER,OnSizeHatoms) |
|---|
| 1832 | sizeH.Bind(wx.EVT_KILL_FOCUS,OnSizeHatoms) |
|---|
| 1833 | flexSizer.Add(sizeH,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1834 | |
|---|
| 1835 | flexSizer.Add(wx.StaticText(dataDisplay,-1,'Bond search factor: '),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1836 | radFactor = wx.TextCtrl(dataDisplay,value='%.2f'%(drawingData['radiusFactor']),style=wx.TE_PROCESS_ENTER) |
|---|
| 1837 | radFactor.Bind(wx.EVT_TEXT_ENTER,OnRadFactor) |
|---|
| 1838 | radFactor.Bind(wx.EVT_KILL_FOCUS,OnRadFactor) |
|---|
| 1839 | flexSizer.Add(radFactor,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1840 | mainSizer.Add(flexSizer,0,) |
|---|
| 1841 | |
|---|
| 1842 | dataDisplay.SetSizer(mainSizer) |
|---|
| 1843 | Size = mainSizer.Fit(self.dataFrame) |
|---|
| 1844 | Size[1] += 26 #compensate for status bar |
|---|
| 1845 | dataDisplay.SetSize(Size) |
|---|
| 1846 | self.dataFrame.setSizePosLeft(Size) |
|---|
| 1847 | |
|---|
| 1848 | def UpdateTexture(): |
|---|
| 1849 | generalData = data['General'] |
|---|
| 1850 | SGData = generalData['SGData'] |
|---|
| 1851 | try: |
|---|
| 1852 | textureData = generalData['SH Texture'] |
|---|
| 1853 | except KeyError: #fix old files! |
|---|
| 1854 | textureData = generalData['SH Texture'] = {'Order':0,'Model':'cylindrical', |
|---|
| 1855 | 'Sample omega':[False,0.0],'Sample chi':[False,0.0],'Sample phi':[False,0.0], |
|---|
| 1856 | 'SH Coeff':[False,{}],'SHShow':False,'PFhkl':[0,0,1], |
|---|
| 1857 | 'PFxyz':[0,0,1.],'PlotType':'Pole figure'} |
|---|
| 1858 | if 'SHShow' not in textureData: #another fix |
|---|
| 1859 | textureData.update({'SHShow':False,'PFhkl':[0,0,1],'PFxyz':[0,0,1.],'PlotType':'Pole figure'}) |
|---|
| 1860 | try: #another fix! |
|---|
| 1861 | x = textureData['PlotType'] |
|---|
| 1862 | except KeyError: |
|---|
| 1863 | textureData.update({'PFxyz':[0,0,1.],'PlotType':'Pole figure'}) |
|---|
| 1864 | shModels = ['cylindrical','none','shear - 2/m','rolling - mmm'] |
|---|
| 1865 | SamSym = dict(zip(shModels,['0','-1','2/m','mmm'])) |
|---|
| 1866 | |
|---|
| 1867 | shAngles = ['omega','chi','phi'] |
|---|
| 1868 | |
|---|
| 1869 | def SetSHCoef(): |
|---|
| 1870 | cofNames = G2lat.GenSHCoeff(SGData['SGLaue'],SamSym[textureData['Model']],textureData['Order']) |
|---|
| 1871 | newSHCoef = dict(zip(cofNames,np.zeros(len(cofNames)))) |
|---|
| 1872 | SHCoeff = textureData['SH Coeff'][1] |
|---|
| 1873 | for cofName in SHCoeff: |
|---|
| 1874 | if cofName in cofNames: |
|---|
| 1875 | newSHCoef[cofName] = SHCoeff[cofName] |
|---|
| 1876 | return newSHCoef |
|---|
| 1877 | |
|---|
| 1878 | def OnShOrder(event): |
|---|
| 1879 | Obj = event.GetEventObject() |
|---|
| 1880 | textureData['Order'] = int(Obj.GetValue()) |
|---|
| 1881 | textureData['SH Coeff'][1] = SetSHCoef() |
|---|
| 1882 | UpdateTexture() |
|---|
| 1883 | G2plt.PlotTexture(self,data,newPlot=False) |
|---|
| 1884 | |
|---|
| 1885 | def OnShModel(event): |
|---|
| 1886 | Obj = event.GetEventObject() |
|---|
| 1887 | textureData['Model'] = Obj.GetValue() |
|---|
| 1888 | textureData['SH Coeff'][1] = SetSHCoef() |
|---|
| 1889 | UpdateTexture() |
|---|
| 1890 | G2plt.PlotTexture(self,data,newPlot=False) |
|---|
| 1891 | |
|---|
| 1892 | def OnSHRefine(event): |
|---|
| 1893 | Obj = event.GetEventObject() |
|---|
| 1894 | textureData['SH Coeff'][0] = Obj.GetValue() |
|---|
| 1895 | |
|---|
| 1896 | def OnSHShow(event): |
|---|
| 1897 | Obj = event.GetEventObject() |
|---|
| 1898 | textureData['SHShow'] = Obj.GetValue() |
|---|
| 1899 | UpdateTexture() |
|---|
| 1900 | |
|---|
| 1901 | def OnProjSel(event): |
|---|
| 1902 | Obj = event.GetEventObject() |
|---|
| 1903 | self.Projection = Obj.GetValue() |
|---|
| 1904 | G2plt.PlotTexture(self,data,newPlot=False) |
|---|
| 1905 | |
|---|
| 1906 | def OnColorSel(event): |
|---|
| 1907 | Obj = event.GetEventObject() |
|---|
| 1908 | self.ContourColor = Obj.GetValue() |
|---|
| 1909 | G2plt.PlotTexture(self,data,newPlot=False) |
|---|
| 1910 | |
|---|
| 1911 | def OnAngRef(event): |
|---|
| 1912 | Obj = event.GetEventObject() |
|---|
| 1913 | textureData[angIndx[Obj.GetId()]][0] = Obj.GetValue() |
|---|
| 1914 | |
|---|
| 1915 | def OnAngValue(event): |
|---|
| 1916 | Obj = event.GetEventObject() |
|---|
| 1917 | try: |
|---|
| 1918 | value = float(Obj.GetValue()) |
|---|
| 1919 | except ValueError: |
|---|
| 1920 | value = textureData[valIndx[Obj.GetId()]][1] |
|---|
| 1921 | Obj.SetValue('%8.2f'%(value)) |
|---|
| 1922 | textureData[valIndx[Obj.GetId()]][1] = value |
|---|
| 1923 | |
|---|
| 1924 | def OnODFValue(event): |
|---|
| 1925 | Obj = event.GetEventObject() |
|---|
| 1926 | try: |
|---|
| 1927 | value = float(Obj.GetValue()) |
|---|
| 1928 | except ValueError: |
|---|
| 1929 | value = textureData['SH Coeff'][1][ODFIndx[Obj.GetId()]] |
|---|
| 1930 | Obj.SetValue('%8.3f'%(value)) |
|---|
| 1931 | textureData['SH Coeff'][1][ODFIndx[Obj.GetId()]] = value |
|---|
| 1932 | G2plt.PlotTexture(self,data,newPlot=False) |
|---|
| 1933 | |
|---|
| 1934 | def OnPfType(event): |
|---|
| 1935 | Obj = event.GetEventObject() |
|---|
| 1936 | textureData['PlotType'] = Obj.GetValue() |
|---|
| 1937 | UpdateTexture() |
|---|
| 1938 | G2plt.PlotTexture(self,data) |
|---|
| 1939 | |
|---|
| 1940 | def OnPFValue(event): |
|---|
| 1941 | Obj = event.GetEventObject() |
|---|
| 1942 | Saxis = Obj.GetValue().split() |
|---|
| 1943 | if textureData['PlotType'] in ['Pole figure','Axial pole distribution']: |
|---|
| 1944 | try: |
|---|
| 1945 | hkl = [int(Saxis[i]) for i in range(3)] |
|---|
| 1946 | except (ValueError,IndexError): |
|---|
| 1947 | hkl = textureData['PFhkl'] |
|---|
| 1948 | if not np.any(np.array(hkl)): #can't be all zeros! |
|---|
| 1949 | hkl = textureData['PFhkl'] |
|---|
| 1950 | Obj.SetValue('%d %d %d'%(hkl[0],hkl[1],hkl[2])) |
|---|
| 1951 | textureData['PFhkl'] = hkl |
|---|
| 1952 | else: |
|---|
| 1953 | try: |
|---|
| 1954 | hkl = [float(Saxis[i]) for i in range(3)] |
|---|
| 1955 | except (ValueError,IndexError): |
|---|
| 1956 | hkl = textureData['PFxyz'] |
|---|
| 1957 | if not np.any(np.array(hkl)): #can't be all zeros! |
|---|
| 1958 | hkl = textureData['PFxyz'] |
|---|
| 1959 | Obj.SetValue('%3.1f %3.1f %3.1f'%(xyz[0],xyz[1],xyz[2])) |
|---|
| 1960 | textureData['PFxyz'] = xyz |
|---|
| 1961 | G2plt.PlotTexture(self,data) |
|---|
| 1962 | |
|---|
| 1963 | Texture.DestroyChildren() |
|---|
| 1964 | dataDisplay = wx.Panel(Texture) |
|---|
| 1965 | mainSizer = wx.BoxSizer(wx.VERTICAL) |
|---|
| 1966 | titleSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 1967 | titleSizer.Add(wx.StaticText(dataDisplay,-1,'Spherical harmonics texture data for '+PhaseName+':'),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1968 | titleSizer.Add(wx.StaticText(dataDisplay,-1, |
|---|
| 1969 | ' Texture Index J = %7.3f'%(G2lat.textureIndex(textureData['SH Coeff'][1]))), |
|---|
| 1970 | 0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1971 | mainSizer.Add(titleSizer,0) |
|---|
| 1972 | mainSizer.Add((0,5),0) |
|---|
| 1973 | shSizer = wx.FlexGridSizer(1,6,5,5) |
|---|
| 1974 | shSizer.Add(wx.StaticText(dataDisplay,-1,'Texture model: '),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1975 | shModel = wx.ComboBox(dataDisplay,-1,value=textureData['Model'],choices=shModels, |
|---|
| 1976 | style=wx.CB_READONLY|wx.CB_DROPDOWN) |
|---|
| 1977 | shModel.Bind(wx.EVT_COMBOBOX,OnShModel) |
|---|
| 1978 | shSizer.Add(shModel,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1979 | shSizer.Add(wx.StaticText(dataDisplay,-1,' Harmonic order: '),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1980 | shOrder = wx.ComboBox(dataDisplay,-1,value=str(textureData['Order']),choices=[str(2*i) for i in range(18)], |
|---|
| 1981 | style=wx.CB_READONLY|wx.CB_DROPDOWN) |
|---|
| 1982 | shOrder.Bind(wx.EVT_COMBOBOX,OnShOrder) |
|---|
| 1983 | shSizer.Add(shOrder,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1984 | shRef = wx.CheckBox(dataDisplay,-1,label=' Refine texture?') |
|---|
| 1985 | shRef.SetValue(textureData['SH Coeff'][0]) |
|---|
| 1986 | shRef.Bind(wx.EVT_CHECKBOX, OnSHRefine) |
|---|
| 1987 | shSizer.Add(shRef,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1988 | shShow = wx.CheckBox(dataDisplay,-1,label=' Show coeff.?') |
|---|
| 1989 | shShow.SetValue(textureData['SHShow']) |
|---|
| 1990 | shShow.Bind(wx.EVT_CHECKBOX, OnSHShow) |
|---|
| 1991 | shSizer.Add(shShow,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1992 | mainSizer.Add(shSizer,0,0) |
|---|
| 1993 | mainSizer.Add((0,5),0) |
|---|
| 1994 | PTSizer = wx.FlexGridSizer(2,4,5,5) |
|---|
| 1995 | PTSizer.Add(wx.StaticText(dataDisplay,-1,' Texture plot type: '),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1996 | choices = ['Axial pole distribution','Pole figure','Inverse pole figure'] |
|---|
| 1997 | pfType = wx.ComboBox(dataDisplay,-1,value=str(textureData['PlotType']),choices=choices, |
|---|
| 1998 | style=wx.CB_READONLY|wx.CB_DROPDOWN) |
|---|
| 1999 | pfType.Bind(wx.EVT_COMBOBOX,OnPfType) |
|---|
| 2000 | PTSizer.Add(pfType,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2001 | PTSizer.Add(wx.StaticText(dataDisplay,-1,' Projection type: '),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2002 | projSel = wx.ComboBox(dataDisplay,-1,value=self.Projection,choices=['equal area','stereographic'], |
|---|
| 2003 | style=wx.CB_READONLY|wx.CB_DROPDOWN) |
|---|
| 2004 | projSel.Bind(wx.EVT_COMBOBOX,OnProjSel) |
|---|
| 2005 | PTSizer.Add(projSel,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2006 | if textureData['PlotType'] in ['Pole figure','Axial pole distribution']: |
|---|
| 2007 | PTSizer.Add(wx.StaticText(dataDisplay,-1,' Pole figure HKL: '),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2008 | PH = textureData['PFhkl'] |
|---|
| 2009 | pfVal = wx.TextCtrl(dataDisplay,-1,'%d %d %d'%(PH[0],PH[1],PH[2]),style=wx.TE_PROCESS_ENTER) |
|---|
| 2010 | else: |
|---|
| 2011 | PTSizer.Add(wx.StaticText(dataDisplay,-1,' Inverse pole figure XYZ: '),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2012 | PX = textureData['PFxyz'] |
|---|
| 2013 | pfVal = wx.TextCtrl(dataDisplay,-1,'%3.1f %3.1f %3.1f'%(PX[0],PX[1],PX[2]),style=wx.TE_PROCESS_ENTER) |
|---|
| 2014 | pfVal.Bind(wx.EVT_TEXT_ENTER,OnPFValue) |
|---|
| 2015 | pfVal.Bind(wx.EVT_KILL_FOCUS,OnPFValue) |
|---|
| 2016 | PTSizer.Add(pfVal,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2017 | PTSizer.Add(wx.StaticText(dataDisplay,-1,' Color scheme'),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2018 | choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")] |
|---|
| 2019 | choice.sort() |
|---|
| 2020 | colorSel = wx.ComboBox(dataDisplay,-1,value=self.ContourColor,choices=choice, |
|---|
| 2021 | style=wx.CB_READONLY|wx.CB_DROPDOWN) |
|---|
| 2022 | colorSel.Bind(wx.EVT_COMBOBOX,OnColorSel) |
|---|
| 2023 | PTSizer.Add(colorSel,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2024 | mainSizer.Add(PTSizer,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2025 | mainSizer.Add((0,5),0) |
|---|
| 2026 | if textureData['SHShow']: |
|---|
| 2027 | mainSizer.Add(wx.StaticText(dataDisplay,-1,'Spherical harmonic coefficients: '),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2028 | mainSizer.Add((0,5),0) |
|---|
| 2029 | ODFSizer = wx.FlexGridSizer(2,8,2,2) |
|---|
| 2030 | ODFIndx = {} |
|---|
| 2031 | ODFkeys = textureData['SH Coeff'][1].keys() |
|---|
| 2032 | ODFkeys.sort() |
|---|
| 2033 | for item in ODFkeys: |
|---|
| 2034 | ODFSizer.Add(wx.StaticText(dataDisplay,-1,item),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2035 | ODFval = wx.TextCtrl(dataDisplay,wx.ID_ANY,'%8.3f'%(textureData['SH Coeff'][1][item]),style=wx.TE_PROCESS_ENTER) |
|---|
| 2036 | ODFIndx[ODFval.GetId()] = item |
|---|
| 2037 | ODFval.Bind(wx.EVT_TEXT_ENTER,OnODFValue) |
|---|
| 2038 | ODFval.Bind(wx.EVT_KILL_FOCUS,OnODFValue) |
|---|
| 2039 | ODFSizer.Add(ODFval,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2040 | mainSizer.Add(ODFSizer,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2041 | mainSizer.Add((0,5),0) |
|---|
| 2042 | mainSizer.Add((0,5),0) |
|---|
| 2043 | mainSizer.Add(wx.StaticText(dataDisplay,-1,'Sample orientation angles: '),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2044 | mainSizer.Add((0,5),0) |
|---|
| 2045 | angSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 2046 | angIndx = {} |
|---|
| 2047 | valIndx = {} |
|---|
| 2048 | for item in ['Sample omega','Sample chi','Sample phi']: |
|---|
| 2049 | angRef = wx.CheckBox(dataDisplay,-1,label=item+': ') |
|---|
| 2050 | angRef.SetValue(textureData[item][0]) |
|---|
| 2051 | angIndx[angRef.GetId()] = item |
|---|
| 2052 | angRef.Bind(wx.EVT_CHECKBOX, OnAngRef) |
|---|
| 2053 | angSizer.Add(angRef,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2054 | angVal = wx.TextCtrl(dataDisplay,wx.ID_ANY,'%8.2f'%(textureData[item][1]),style=wx.TE_PROCESS_ENTER) |
|---|
| 2055 | valIndx[angVal.GetId()] = item |
|---|
| 2056 | angVal.Bind(wx.EVT_TEXT_ENTER,OnAngValue) |
|---|
| 2057 | angVal.Bind(wx.EVT_KILL_FOCUS,OnAngValue) |
|---|
| 2058 | angSizer.Add(angVal,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2059 | angSizer.Add((5,0),0) |
|---|
| 2060 | mainSizer.Add(angSizer,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2061 | dataDisplay.SetSizer(mainSizer,True) |
|---|
| 2062 | mainSizer.Fit(self.dataFrame) |
|---|
| 2063 | Size = mainSizer.GetMinSize() |
|---|
| 2064 | Size[0] += 40 |
|---|
| 2065 | Size[1] = max(Size[1],250) + 20 |
|---|
| 2066 | dataDisplay.SetSize(Size) |
|---|
| 2067 | Texture.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1) |
|---|
| 2068 | Size[1] = min(Size[1],450) |
|---|
| 2069 | self.dataFrame.setSizePosLeft(Size) |
|---|
| 2070 | |
|---|
| 2071 | def UpdateDData(): |
|---|
| 2072 | UseList = data['Histograms'] |
|---|
| 2073 | if UseList: |
|---|
| 2074 | self.dataFrame.DataMenu.Enable(G2gd.wxID_DATADELETE,True) |
|---|
| 2075 | self.Refine.Enable(True) |
|---|
| 2076 | else: |
|---|
| 2077 | self.dataFrame.DataMenu.Enable(G2gd.wxID_DATADELETE,False) |
|---|
| 2078 | self.Refine.Enable(False) |
|---|
| 2079 | generalData = data['General'] |
|---|
| 2080 | SGData = generalData['SGData'] |
|---|
| 2081 | keyList = UseList.keys() |
|---|
| 2082 | keyList.sort() |
|---|
| 2083 | Indx = {} |
|---|
| 2084 | |
|---|
| 2085 | def OnShowData(event): |
|---|
| 2086 | Obj = event.GetEventObject() |
|---|
| 2087 | hist = Indx[Obj.GetId()] |
|---|
| 2088 | UseList[hist]['Show'] = Obj.GetValue() |
|---|
| 2089 | UpdateDData() |
|---|
| 2090 | G2plt.PlotStrain(self,data) |
|---|
| 2091 | |
|---|
| 2092 | def OnCopyData(event): |
|---|
| 2093 | #how about HKLF data? This is only for PWDR data |
|---|
| 2094 | Obj = event.GetEventObject() |
|---|
| 2095 | hist = Indx[Obj.GetId()] |
|---|
| 2096 | sourceDict = UseList[hist] |
|---|
| 2097 | copyNames = ['Scale','Pref.Ori.','Size','Mustrain','HStrain','Extinction'] |
|---|
| 2098 | copyDict = {} |
|---|
| 2099 | for name in copyNames: |
|---|
| 2100 | copyDict[name] = sourceDict[name] |
|---|
| 2101 | keyList = ['All',]+UseList.keys() |
|---|
| 2102 | if UseList: |
|---|
| 2103 | copyList = [] |
|---|
| 2104 | dlg = wx.MultiChoiceDialog(self, |
|---|
| 2105 | 'Copy parameters to which histograms?', 'Copy parameters', |
|---|
| 2106 | keyList, wx.CHOICEDLG_STYLE) |
|---|
| 2107 | try: |
|---|
| 2108 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 2109 | result = dlg.GetSelections() |
|---|
| 2110 | for i in result: |
|---|
| 2111 | copyList.append(keyList[i]) |
|---|
| 2112 | if 'All' in copyList: |
|---|
| 2113 | copyList = keyList[1:] |
|---|
| 2114 | for item in copyList: |
|---|
| 2115 | UseList[item].update(copyDict) |
|---|
| 2116 | UpdateDData() |
|---|
| 2117 | finally: |
|---|
| 2118 | dlg.Destroy() |
|---|
| 2119 | |
|---|
| 2120 | def OnScaleRef(event): |
|---|
| 2121 | Obj = event.GetEventObject() |
|---|
| 2122 | UseList[Indx[Obj.GetId()]]['Scale'][1] = Obj.GetValue() |
|---|
| 2123 | |
|---|
| 2124 | def OnScaleVal(event): |
|---|
| 2125 | Obj = event.GetEventObject() |
|---|
| 2126 | try: |
|---|
| 2127 | scale = float(Obj.GetValue()) |
|---|
| 2128 | if scale > 0: |
|---|
| 2129 | UseList[Indx[Obj.GetId()]]['Scale'][0] = scale |
|---|
| 2130 | except ValueError: |
|---|
| 2131 | pass |
|---|
| 2132 | Obj.SetValue("%.4f"%(UseList[Indx[Obj.GetId()]]['Scale'][0])) #reset in case of error |
|---|
| 2133 | |
|---|
| 2134 | def OnSizeType(event): |
|---|
| 2135 | Obj = event.GetEventObject() |
|---|
| 2136 | hist = Indx[Obj.GetId()] |
|---|
| 2137 | UseList[hist]['Size'][0] = Obj.GetValue() |
|---|
| 2138 | UpdateDData() |
|---|
| 2139 | |
|---|
| 2140 | def OnSizeRef(event): |
|---|
| 2141 | Obj = event.GetEventObject() |
|---|
| 2142 | hist,pid = Indx[Obj.GetId()] |
|---|
| 2143 | if UseList[hist]['Size'][0] == 'ellipsoidal': |
|---|
| 2144 | UseList[hist]['Size'][5][pid] = Obj.GetValue() |
|---|
| 2145 | else: |
|---|
| 2146 | UseList[hist]['Size'][2][pid] = Obj.GetValue() |
|---|
| 2147 | |
|---|
| 2148 | def OnSizeVal(event): |
|---|
| 2149 | Obj = event.GetEventObject() |
|---|
| 2150 | hist,pid = Indx[Obj.GetId()] |
|---|
| 2151 | if UseList[hist]['Size'][0] == 'ellipsoidal': |
|---|
| 2152 | try: |
|---|
| 2153 | size = float(Obj.GetValue()) |
|---|
| 2154 | if pid < 3 and size <= 0.01: #10A lower limit! |
|---|
| 2155 | raise ValueError |
|---|
| 2156 | except ValueError: |
|---|
| 2157 | pass |
|---|
| 2158 | else: |
|---|
| 2159 | try: |
|---|
| 2160 | size = float(Obj.GetValue()) |
|---|
| 2161 | if size <= 0.01: #10A lower limit! |
|---|
| 2162 | raise ValueError |
|---|
| 2163 | UseList[hist]['Size'][1][pid] = size |
|---|
| 2164 | except ValueError: |
|---|
| 2165 | pass |
|---|
| 2166 | Obj.SetValue("%.3f"%(UseList[hist]['Size'][1][pid])) #reset in case of error |
|---|
| 2167 | |
|---|
| 2168 | def OnSizeAxis(event): |
|---|
| 2169 | Obj = event.GetEventObject() |
|---|
| 2170 | hist = Indx[Obj.GetId()] |
|---|
| 2171 | Saxis = Obj.GetValue().split() |
|---|
| 2172 | try: |
|---|
| 2173 | hkl = [int(Saxis[i]) for i in range(3)] |
|---|
| 2174 | except (ValueError,IndexError): |
|---|
| 2175 | hkl = UseList[hist]['Size'][3] |
|---|
| 2176 | if not np.any(np.array(hkl)): |
|---|
| 2177 | hkl = UseList[hist]['Size'][3] |
|---|
| 2178 | UseList[hist]['Size'][3] = hkl |
|---|
| 2179 | h,k,l = hkl |
|---|
| 2180 | Obj.SetValue('%3d %3d %3d'%(h,k,l)) |
|---|
| 2181 | |
|---|
| 2182 | def OnStrainType(event): |
|---|
| 2183 | Obj = event.GetEventObject() |
|---|
| 2184 | hist = Indx[Obj.GetId()] |
|---|
| 2185 | UseList[hist]['Mustrain'][0] = Obj.GetValue() |
|---|
| 2186 | UpdateDData() |
|---|
| 2187 | G2plt.PlotStrain(self,data) |
|---|
| 2188 | |
|---|
| 2189 | def OnStrainRef(event): |
|---|
| 2190 | Obj = event.GetEventObject() |
|---|
| 2191 | hist,pid = Indx[Obj.GetId()] |
|---|
| 2192 | if UseList[hist]['Mustrain'][0] == 'generalized': |
|---|
| 2193 | UseList[hist]['Mustrain'][5][pid] = Obj.GetValue() |
|---|
| 2194 | else: |
|---|
| 2195 | UseList[hist]['Mustrain'][2][pid] = Obj.GetValue() |
|---|
| 2196 | |
|---|
| 2197 | def OnStrainVal(event): |
|---|
| 2198 | Snames = G2spc.MustrainNames(SGData) |
|---|
| 2199 | Obj = event.GetEventObject() |
|---|
| 2200 | hist,pid = Indx[Obj.GetId()] |
|---|
| 2201 | try: |
|---|
| 2202 | strain = float(Obj.GetValue()) |
|---|
| 2203 | if UseList[hist]['Mustrain'][0] == 'generalized': |
|---|
| 2204 | if '4' in Snames[pid] and strain < 0: |
|---|
| 2205 | raise ValueError |
|---|
| 2206 | UseList[hist]['Mustrain'][4][pid] = strain |
|---|
| 2207 | else: |
|---|
| 2208 | if strain <= 0: |
|---|
| 2209 | raise ValueError |
|---|
| 2210 | UseList[hist]['Mustrain'][1][pid] = strain |
|---|
| 2211 | except ValueError: |
|---|
| 2212 | pass |
|---|
| 2213 | if UseList[hist]['Mustrain'][0] == 'generalized': |
|---|
| 2214 | Obj.SetValue("%.3f"%(UseList[hist]['Mustrain'][4][pid])) #reset in case of error |
|---|
| 2215 | else: |
|---|
| 2216 | Obj.SetValue("%.1f"%(UseList[hist]['Mustrain'][1][pid])) #reset in case of error |
|---|
| 2217 | G2plt.PlotStrain(self,data) |
|---|
| 2218 | |
|---|
| 2219 | def OnStrainAxis(event): |
|---|
| 2220 | Obj = event.GetEventObject() |
|---|
| 2221 | hist = Indx[Obj.GetId()] |
|---|
| 2222 | Saxis = Obj.GetValue().split() |
|---|
| 2223 | try: |
|---|
| 2224 | hkl = [int(Saxis[i]) for i in range(3)] |
|---|
| 2225 | except (ValueError,IndexError): |
|---|
| 2226 | hkl = UseList[hist]['Mustrain'][3] |
|---|
| 2227 | if not np.any(np.array(hkl)): |
|---|
| 2228 | hkl = UseList[hist]['Mustrain'][3] |
|---|
| 2229 | UseList[hist]['Mustrain'][3] = hkl |
|---|
| 2230 | h,k,l = hkl |
|---|
| 2231 | Obj.SetValue('%3d %3d %3d'%(h,k,l)) |
|---|
| 2232 | G2plt.PlotStrain(self,data) |
|---|
| 2233 | |
|---|
| 2234 | def OnHstrainRef(event): |
|---|
| 2235 | Obj = event.GetEventObject() |
|---|
| 2236 | hist,pid = Indx[Obj.GetId()] |
|---|
| 2237 | UseList[hist]['HStrain'][1][pid] = Obj.GetValue() |
|---|
| 2238 | |
|---|
| 2239 | def OnHstrainVal(event): |
|---|
| 2240 | Snames = G2spc.HStrainNames(SGData) |
|---|
| 2241 | Obj = event.GetEventObject() |
|---|
| 2242 | hist,pid = Indx[Obj.GetId()] |
|---|
| 2243 | try: |
|---|
| 2244 | strain = float(Obj.GetValue()) |
|---|
| 2245 | UseList[hist]['HStrain'][0][pid] = strain |
|---|
| 2246 | except ValueError: |
|---|
| 2247 | pass |
|---|
| 2248 | Obj.SetValue("%.5f"%(UseList[hist]['HStrain'][0][pid])) #reset in case of error |
|---|
| 2249 | |
|---|
| 2250 | def OnPOType(event): |
|---|
| 2251 | Obj = event.GetEventObject() |
|---|
| 2252 | hist = Indx[Obj.GetId()] |
|---|
| 2253 | if 'March' in POType.GetValue(): |
|---|
| 2254 | UseList[hist]['Pref.Ori.'][0] = 'MD' |
|---|
| 2255 | else: |
|---|
| 2256 | UseList[hist]['Pref.Ori.'][0] = 'SH' |
|---|
| 2257 | UpdateDData() |
|---|
| 2258 | |
|---|
| 2259 | def OnPORef(event): |
|---|
| 2260 | Obj = event.GetEventObject() |
|---|
| 2261 | hist = Indx[Obj.GetId()] |
|---|
| 2262 | UseList[hist]['Pref.Ori.'][2] = Obj.GetValue() |
|---|
| 2263 | |
|---|
| 2264 | def OnPOVal(event): |
|---|
| 2265 | Obj = event.GetEventObject() |
|---|
| 2266 | hist = Indx[Obj.GetId()] |
|---|
| 2267 | try: |
|---|
| 2268 | mdVal = float(Obj.GetValue()) |
|---|
| 2269 | if mdVal > 0: |
|---|
| 2270 | UseList[hist]['Pref.Ori.'][1] = mdVal |
|---|
| 2271 | except ValueError: |
|---|
| 2272 | pass |
|---|
| 2273 | Obj.SetValue("%.3f"%(UseList[hist]['Pref.Ori.'][1])) #reset in case of error |
|---|
| 2274 | |
|---|
| 2275 | def OnPOAxis(event): |
|---|
| 2276 | Obj = event.GetEventObject() |
|---|
| 2277 | hist = Indx[Obj.GetId()] |
|---|
| 2278 | Saxis = Obj.GetValue().split() |
|---|
| 2279 | try: |
|---|
| 2280 | hkl = [int(Saxis[i]) for i in range(3)] |
|---|
| 2281 | except (ValueError,IndexError): |
|---|
| 2282 | hkl = UseList[hist]['Pref.Ori.'][3] |
|---|
| 2283 | if not np.any(np.array(hkl)): |
|---|
| 2284 | hkl = UseList[hist]['Pref.Ori.'][3] |
|---|
| 2285 | UseList[hist]['Pref.Ori.'][3] = hkl |
|---|
| 2286 | h,k,l = hkl |
|---|
| 2287 | Obj.SetValue('%3d %3d %3d'%(h,k,l)) |
|---|
| 2288 | |
|---|
| 2289 | def OnPOOrder(event): |
|---|
| 2290 | Obj = event.GetEventObject() |
|---|
| 2291 | hist = Indx[Obj.GetId()] |
|---|
| 2292 | Order = int(Obj.GetValue()) |
|---|
| 2293 | UseList[hist]['Pref.Ori.'][4] = Order |
|---|
| 2294 | UseList[hist]['Pref.Ori.'][5] = SetPOCoef(Order,hist) |
|---|
| 2295 | UpdateDData() |
|---|
| 2296 | |
|---|
| 2297 | def SetPOCoef(Order,hist): |
|---|
| 2298 | cofNames = G2lat.GenSHCoeff(SGData['SGLaue'],'0',Order,False) #cylindrical & no M |
|---|
| 2299 | newPOCoef = dict(zip(cofNames,np.zeros(len(cofNames)))) |
|---|
| 2300 | POCoeff = UseList[hist]['Pref.Ori.'][5] |
|---|
| 2301 | for cofName in POCoeff: |
|---|
| 2302 | if cofName in cofNames: |
|---|
| 2303 | newPOCoef[cofName] = POCoeff[cofName] |
|---|
| 2304 | return newPOCoef |
|---|
| 2305 | |
|---|
| 2306 | def OnExtRef(event): |
|---|
| 2307 | Obj = event.GetEventObject() |
|---|
| 2308 | UseList[Indx[Obj.GetId()]]['Extinction'][1] = Obj.GetValue() |
|---|
| 2309 | |
|---|
| 2310 | def OnExtVal(event): |
|---|
| 2311 | Obj = event.GetEventObject() |
|---|
| 2312 | try: |
|---|
| 2313 | ext = float(Obj.GetValue()) |
|---|
| 2314 | if ext >= 0: |
|---|
| 2315 | UseList[Indx[Obj.GetId()]]['Extinction'][0] = ext |
|---|
| 2316 | except ValueError: |
|---|
| 2317 | pass |
|---|
| 2318 | Obj.SetValue("%.2f"%(UseList[Indx[Obj.GetId()]]['Extinction'][0])) #reset in case of error |
|---|
| 2319 | |
|---|
| 2320 | def checkAxis(axis): |
|---|
| 2321 | if not np.any(np.array(axis)): |
|---|
| 2322 | return False |
|---|
| 2323 | return axis |
|---|
| 2324 | |
|---|
| 2325 | def ScaleSizer(): |
|---|
| 2326 | scaleSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 2327 | scaleRef = wx.CheckBox(dataDisplay,-1,label=' Phase fraction: ') |
|---|
| 2328 | scaleRef.SetValue(UseList[item]['Scale'][1]) |
|---|
| 2329 | Indx[scaleRef.GetId()] = item |
|---|
| 2330 | scaleRef.Bind(wx.EVT_CHECKBOX, OnScaleRef) |
|---|
| 2331 | scaleSizer.Add(scaleRef,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2332 | scaleVal = wx.TextCtrl(dataDisplay,wx.ID_ANY, |
|---|
| 2333 | '%.4f'%(UseList[item]['Scale'][0]),style=wx.TE_PROCESS_ENTER) |
|---|
| 2334 | Indx[scaleVal.GetId()] = item |
|---|
| 2335 | scaleVal.Bind(wx.EVT_TEXT_ENTER,OnScaleVal) |
|---|
| 2336 | scaleVal.Bind(wx.EVT_KILL_FOCUS,OnScaleVal) |
|---|
| 2337 | scaleSizer.Add(scaleVal,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2338 | return scaleSizer |
|---|
| 2339 | |
|---|
| 2340 | def TopSizer(name,choices,parm,OnType): |
|---|
| 2341 | topSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 2342 | topSizer.Add(wx.StaticText(dataDisplay,-1,name),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2343 | sizeType = wx.ComboBox(dataDisplay,wx.ID_ANY,value=UseList[item][parm][0],choices=choices, |
|---|
| 2344 | style=wx.CB_READONLY|wx.CB_DROPDOWN) |
|---|
| 2345 | sizeType.Bind(wx.EVT_COMBOBOX, OnType) |
|---|
| 2346 | Indx[sizeType.GetId()] = item |
|---|
| 2347 | topSizer.Add(sizeType) |
|---|
| 2348 | topSizer.Add((5,0),0) |
|---|
| 2349 | return topSizer |
|---|
| 2350 | |
|---|
| 2351 | def IsoSizer(name,parm,fmt,OnVal,OnRef): |
|---|
| 2352 | isoSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 2353 | sizeRef = wx.CheckBox(dataDisplay,-1,label=name) |
|---|
| 2354 | sizeRef.thisown = False |
|---|
| 2355 | sizeRef.SetValue(UseList[item][parm][2][0]) |
|---|
| 2356 | Indx[sizeRef.GetId()] = [item,0] |
|---|
| 2357 | sizeRef.Bind(wx.EVT_CHECKBOX, OnRef) |
|---|
| 2358 | isoSizer.Add(sizeRef,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2359 | sizeVal = wx.TextCtrl(dataDisplay,wx.ID_ANY, |
|---|
| 2360 | fmt%(UseList[item][parm][1][0]),style=wx.TE_PROCESS_ENTER) |
|---|
| 2361 | Indx[sizeVal.GetId()] = [item,0] |
|---|
| 2362 | sizeVal.Bind(wx.EVT_TEXT_ENTER,OnVal) |
|---|
| 2363 | sizeVal.Bind(wx.EVT_KILL_FOCUS,OnVal) |
|---|
| 2364 | isoSizer.Add(sizeVal,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2365 | return isoSizer |
|---|
| 2366 | |
|---|
| 2367 | def UniSizer(parm,OnAxis): |
|---|
| 2368 | uniSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 2369 | uniSizer.Add(wx.StaticText(dataDisplay,-1,' Unique axis, H K L: '),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2370 | h,k,l = UseList[item][parm][3] |
|---|
| 2371 | Axis = wx.TextCtrl(dataDisplay,-1,'%3d %3d %3d'%(h,k,l),style=wx.TE_PROCESS_ENTER) |
|---|
| 2372 | Indx[Axis.GetId()] = item |
|---|
| 2373 | Axis.Bind(wx.EVT_TEXT_ENTER,OnAxis) |
|---|
| 2374 | Axis.Bind(wx.EVT_KILL_FOCUS,OnAxis) |
|---|
| 2375 | uniSizer.Add(Axis,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2376 | return uniSizer |
|---|
| 2377 | |
|---|
| 2378 | def UniDataSizer(parmName,parm,fmt,OnVal,OnRef): |
|---|
| 2379 | dataSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 2380 | parms = zip([' Equatorial '+parmName,' Axial '+parmName], |
|---|
| 2381 | UseList[item][parm][1],UseList[item][parm][2],range(2)) |
|---|
| 2382 | for Pa,val,ref,id in parms: |
|---|
| 2383 | sizeRef = wx.CheckBox(dataDisplay,-1,label=Pa) |
|---|
| 2384 | sizeRef.thisown = False |
|---|
| 2385 | sizeRef.SetValue(ref) |
|---|
| 2386 | Indx[sizeRef.GetId()] = [item,id] |
|---|
| 2387 | sizeRef.Bind(wx.EVT_CHECKBOX, OnRef) |
|---|
| 2388 | dataSizer.Add(sizeRef,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2389 | sizeVal = wx.TextCtrl(dataDisplay,wx.ID_ANY,fmt%(val),style=wx.TE_PROCESS_ENTER) |
|---|
| 2390 | Indx[sizeVal.GetId()] = [item,id] |
|---|
| 2391 | sizeVal.Bind(wx.EVT_TEXT_ENTER,OnVal) |
|---|
| 2392 | sizeVal.Bind(wx.EVT_KILL_FOCUS,OnVal) |
|---|
| 2393 | dataSizer.Add(sizeVal,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2394 | dataSizer.Add((5,0),0) |
|---|
| 2395 | return dataSizer |
|---|
| 2396 | |
|---|
| 2397 | def EllSizeDataSizer(): |
|---|
| 2398 | parms = zip(['S11','S22','S33','S12','S13','S23'],UseList[item]['Size'][4], |
|---|
| 2399 | UseList[item]['Size'][5],range(6)) |
|---|
| 2400 | dataSizer = wx.FlexGridSizer(2,6,5,5) |
|---|
| 2401 | for Pa,val,ref,id in parms: |
|---|
| 2402 | sizeRef = wx.CheckBox(dataDisplay,-1,label=Pa) |
|---|
| 2403 | sizeRef.thisown = False |
|---|
| 2404 | sizeRef.SetValue(ref) |
|---|
| 2405 | Indx[sizeRef.GetId()] = [item,id] |
|---|
| 2406 | sizeRef.Bind(wx.EVT_CHECKBOX, OnSizeRef) |
|---|
| 2407 | dataSizer.Add(sizeRef,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2408 | sizeVal = wx.TextCtrl(dataDisplay,wx.ID_ANY,'%.3f'%(val),style=wx.TE_PROCESS_ENTER) |
|---|
| 2409 | Indx[sizeVal.GetId()] = [item,id] |
|---|
| 2410 | sizeVal.Bind(wx.EVT_TEXT_ENTER,OnSizeVal) |
|---|
| 2411 | sizeVal.Bind(wx.EVT_KILL_FOCUS,OnSizeVal) |
|---|
| 2412 | dataSizer.Add(sizeVal,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2413 | return dataSizer |
|---|
| 2414 | |
|---|
| 2415 | def GenStrainDataSizer(): |
|---|
| 2416 | Snames = G2spc.MustrainNames(SGData) |
|---|
| 2417 | numb = len(Snames) |
|---|
| 2418 | if len(UseList[item]['Mustrain'][4]) < numb: |
|---|
| 2419 | UseList[item]['Mustrain'][4] = numb*[0.0,] |
|---|
| 2420 | UseList[item]['Mustrain'][5] = numb*[False,] |
|---|
| 2421 | parms = zip(Snames,UseList[item]['Mustrain'][4],UseList[item]['Mustrain'][5],range(numb)) |
|---|
| 2422 | dataSizer = wx.FlexGridSizer(1,6,5,5) |
|---|
| 2423 | for Pa,val,ref,id in parms: |
|---|
| 2424 | strainRef = wx.CheckBox(dataDisplay,-1,label=Pa) |
|---|
| 2425 | strainRef.thisown = False |
|---|
| 2426 | strainRef.SetValue(ref) |
|---|
| 2427 | Indx[strainRef.GetId()] = [item,id] |
|---|
| 2428 | strainRef.Bind(wx.EVT_CHECKBOX, OnStrainRef) |
|---|
| 2429 | dataSizer.Add(strainRef,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2430 | strainVal = wx.TextCtrl(dataDisplay,wx.ID_ANY,'%.5f'%(val),style=wx.TE_PROCESS_ENTER) |
|---|
| 2431 | Indx[strainVal.GetId()] = [item,id] |
|---|
| 2432 | strainVal.Bind(wx.EVT_TEXT_ENTER,OnStrainVal) |
|---|
| 2433 | strainVal.Bind(wx.EVT_KILL_FOCUS,OnStrainVal) |
|---|
| 2434 | dataSizer.Add(strainVal,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2435 | return dataSizer |
|---|
| 2436 | |
|---|
| 2437 | def HstrainSizer(): |
|---|
| 2438 | hstrainSizer = wx.FlexGridSizer(1,6,5,5) |
|---|
| 2439 | Hsnames = G2spc.HStrainNames(SGData) |
|---|
| 2440 | parms = zip(Hsnames,UseList[item]['HStrain'][0],UseList[item]['HStrain'][1],range(len(Hsnames))) |
|---|
| 2441 | for Pa,val,ref,id in parms: |
|---|
| 2442 | hstrainRef = wx.CheckBox(dataDisplay,-1,label=Pa) |
|---|
| 2443 | hstrainRef.thisown = False |
|---|
| 2444 | hstrainRef.SetValue(ref) |
|---|
| 2445 | Indx[hstrainRef.GetId()] = [item,id] |
|---|
| 2446 | hstrainRef.Bind(wx.EVT_CHECKBOX, OnHstrainRef) |
|---|
| 2447 | hstrainSizer.Add(hstrainRef,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2448 | hstrainVal = wx.TextCtrl(dataDisplay,wx.ID_ANY,'%.5f'%(val),style=wx.TE_PROCESS_ENTER) |
|---|
| 2449 | Indx[hstrainVal.GetId()] = [item,id] |
|---|
| 2450 | hstrainVal.Bind(wx.EVT_TEXT_ENTER,OnHstrainVal) |
|---|
| 2451 | hstrainVal.Bind(wx.EVT_KILL_FOCUS,OnHstrainVal) |
|---|
| 2452 | hstrainSizer.Add(hstrainVal,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2453 | return hstrainSizer |
|---|
| 2454 | |
|---|
| 2455 | |
|---|
| 2456 | DData.DestroyChildren() |
|---|
| 2457 | dataDisplay = wx.Panel(DData) |
|---|
| 2458 | mainSizer = wx.BoxSizer(wx.VERTICAL) |
|---|
| 2459 | mainSizer.Add(wx.StaticText(dataDisplay,-1,'Histogram data for '+PhaseName+':'),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2460 | for item in keyList: |
|---|
| 2461 | histData = UseList[item] |
|---|
| 2462 | mainSizer.Add((5,5),0) |
|---|
| 2463 | |
|---|
| 2464 | showSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 2465 | showData = wx.CheckBox(dataDisplay,-1,label=' Show '+item) |
|---|
| 2466 | showData.SetValue(UseList[item]['Show']) |
|---|
| 2467 | Indx[showData.GetId()] = item |
|---|
| 2468 | showData.Bind(wx.EVT_CHECKBOX, OnShowData) |
|---|
| 2469 | showSizer.Add(showData,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2470 | copyData = wx.Button(dataDisplay,-1,label=' Copy?') |
|---|
| 2471 | Indx[copyData.GetId()] = item |
|---|
| 2472 | copyData.Bind(wx.EVT_BUTTON,OnCopyData) |
|---|
| 2473 | showSizer.Add(copyData,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2474 | mainSizer.Add(showSizer,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2475 | mainSizer.Add((0,5),0) |
|---|
| 2476 | |
|---|
| 2477 | if UseList[item]['Show']: |
|---|
| 2478 | mainSizer.Add(ScaleSizer()) |
|---|
| 2479 | mainSizer.Add((0,5),0) |
|---|
| 2480 | |
|---|
| 2481 | if item[:4] == 'PWDR' and UseList[item]['Show']: |
|---|
| 2482 | sizeSizer = wx.BoxSizer(wx.VERTICAL) |
|---|
| 2483 | if UseList[item]['Size'][0] == 'isotropic': |
|---|
| 2484 | isoSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 2485 | isoSizer.Add(TopSizer(' Size model: ',['isotropic','uniaxial','ellipsoidal'], |
|---|
| 2486 | 'Size',OnSizeType),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2487 | isoSizer.Add(IsoSizer(' Cryst. size(\xb5m): ','Size','%.3f', |
|---|
| 2488 | OnSizeVal,OnSizeRef),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2489 | sizeSizer.Add(isoSizer) |
|---|
| 2490 | elif UseList[item]['Size'][0] == 'uniaxial': |
|---|
| 2491 | uniSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 2492 | uniSizer.Add(TopSizer(' Size model: ',['isotropic','uniaxial','ellipsoidal'], |
|---|
| 2493 | 'Size',OnSizeType),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2494 | uniSizer.Add(UniSizer('Size',OnSizeAxis),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2495 | sizeSizer.Add(uniSizer) |
|---|
| 2496 | sizeSizer.Add(UniDataSizer('size(\xb5m): ','Size','%.3f',OnSizeVal,OnSizeRef)) |
|---|
| 2497 | elif UseList[item]['Size'][0] == 'ellipsoidal': |
|---|
| 2498 | ellSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 2499 | ellSizer.Add(TopSizer(' Size model: ',['isotropic','uniaxial','ellipsoidal'], |
|---|
| 2500 | 'Size',OnSizeType),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2501 | ellSizer.Add(wx.StaticText(dataDisplay,-1,' Coefficients(\xb5m): '),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2502 | sizeSizer.Add(ellSizer) |
|---|
| 2503 | sizeSizer.Add(EllSizeDataSizer()) |
|---|
| 2504 | mainSizer.Add(sizeSizer) |
|---|
| 2505 | mainSizer.Add((0,5),0) |
|---|
| 2506 | |
|---|
| 2507 | strainSizer = wx.BoxSizer(wx.VERTICAL) |
|---|
| 2508 | if UseList[item]['Mustrain'][0] == 'isotropic': |
|---|
| 2509 | isoSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 2510 | isoSizer.Add(TopSizer(' Mustrain model: ',['isotropic','uniaxial','generalized',], |
|---|
| 2511 | 'Mustrain',OnStrainType),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2512 | isoSizer.Add(IsoSizer(' microstrain: ','Mustrain','%.1f', |
|---|
| 2513 | OnStrainVal,OnStrainRef),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2514 | strainSizer.Add(isoSizer) |
|---|
| 2515 | elif UseList[item]['Mustrain'][0] == 'uniaxial': |
|---|
| 2516 | uniSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 2517 | uniSizer.Add(TopSizer(' Mustrain model: ',['isotropic','uniaxial','generalized',], |
|---|
| 2518 | 'Mustrain',OnStrainType),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2519 | uniSizer.Add(UniSizer('Mustrain',OnStrainAxis),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2520 | sizeSizer.Add(uniSizer) |
|---|
| 2521 | sizeSizer.Add(UniDataSizer('mustrain: ','Mustrain','%.1f',OnStrainVal,OnStrainRef)) |
|---|
| 2522 | elif UseList[item]['Mustrain'][0] == 'generalized': |
|---|
| 2523 | genSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 2524 | genSizer.Add(TopSizer(' Mustrain model: ',['isotropic','uniaxial','generalized',], |
|---|
| 2525 | 'Mustrain',OnStrainType),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2526 | genSizer.Add(wx.StaticText(dataDisplay,-1,' Coefficients: '),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2527 | strainSizer.Add(genSizer) |
|---|
| 2528 | strainSizer.Add(GenStrainDataSizer()) |
|---|
| 2529 | mainSizer.Add(strainSizer) |
|---|
| 2530 | mainSizer.Add((0,5),0) |
|---|
| 2531 | |
|---|
| 2532 | mainSizer.Add(wx.StaticText(dataDisplay,-1,' Hydrostatic strain:')) |
|---|
| 2533 | mainSizer.Add(HstrainSizer()) |
|---|
| 2534 | |
|---|
| 2535 | #texture 'Pref. Ori.':['MD',1.0,False,[0,0,1],0,[]] last two for 'SH' are SHorder & coeff |
|---|
| 2536 | poSizer = wx.FlexGridSizer(1,6,5,5) |
|---|
| 2537 | POData = UseList[item]['Pref.Ori.'] |
|---|
| 2538 | choice = ['March-Dollase','Spherical harmonics'] |
|---|
| 2539 | POtype = choice[['MD','SH'].index(POData[0])] |
|---|
| 2540 | poSizer.Add(wx.StaticText(dataDisplay,-1,' Preferred orientation model '),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2541 | POType = wx.ComboBox(dataDisplay,wx.ID_ANY,value=POtype,choices=choice, |
|---|
| 2542 | style=wx.CB_READONLY|wx.CB_DROPDOWN) |
|---|
| 2543 | Indx[POType.GetId()] = item |
|---|
| 2544 | POType.Bind(wx.EVT_COMBOBOX, OnPOType) |
|---|
| 2545 | poSizer.Add(POType) |
|---|
| 2546 | if POData[0] == 'MD': |
|---|
| 2547 | mainSizer.Add(poSizer) |
|---|
| 2548 | poSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 2549 | poRef = wx.CheckBox(dataDisplay,-1,label=' March-Dollase ratio: ') |
|---|
| 2550 | poRef.SetValue(POData[2]) |
|---|
| 2551 | Indx[poRef.GetId()] = item |
|---|
| 2552 | poRef.Bind(wx.EVT_CHECKBOX,OnPORef) |
|---|
| 2553 | poSizer.Add(poRef,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2554 | poVal = wx.TextCtrl(dataDisplay,wx.ID_ANY, |
|---|
| 2555 | '%.3f'%(POData[1]),style=wx.TE_PROCESS_ENTER) |
|---|
| 2556 | Indx[poVal.GetId()] = item |
|---|
| 2557 | poVal.Bind(wx.EVT_TEXT_ENTER,OnPOVal) |
|---|
| 2558 | poVal.Bind(wx.EVT_KILL_FOCUS,OnPOVal) |
|---|
| 2559 | poSizer.Add(poVal,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2560 | poSizer.Add(wx.StaticText(dataDisplay,-1,' Unique axis, H K L: '),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2561 | h,k,l =POData[3] |
|---|
| 2562 | poAxis = wx.TextCtrl(dataDisplay,-1,'%3d %3d %3d'%(h,k,l),style=wx.TE_PROCESS_ENTER) |
|---|
| 2563 | Indx[poAxis.GetId()] = item |
|---|
| 2564 | poAxis.Bind(wx.EVT_TEXT_ENTER,OnPOAxis) |
|---|
| 2565 | poAxis.Bind(wx.EVT_KILL_FOCUS,OnPOAxis) |
|---|
| 2566 | poSizer.Add(poAxis,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2567 | mainSizer.Add(poSizer) |
|---|
| 2568 | else: #'SH' |
|---|
| 2569 | poSizer.Add(wx.StaticText(dataDisplay,-1,' Harmonic order: '),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2570 | poOrder = wx.ComboBox(dataDisplay,wx.ID_ANY,value=str(POData[4]),choices=[str(2*i) for i in range(18)], |
|---|
| 2571 | style=wx.CB_READONLY|wx.CB_DROPDOWN) |
|---|
| 2572 | Indx[poOrder.GetId()] = item |
|---|
| 2573 | poOrder.Bind(wx.EVT_COMBOBOX,OnPOOrder) |
|---|
| 2574 | poSizer.Add(poOrder,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2575 | poRef = wx.CheckBox(dataDisplay,-1,label=' Refine? ') |
|---|
| 2576 | poRef.SetValue(POData[2]) |
|---|
| 2577 | Indx[poRef.GetId()] = item |
|---|
| 2578 | poRef.Bind(wx.EVT_CHECKBOX,OnPORef) |
|---|
| 2579 | poSizer.Add(poRef,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2580 | mainSizer.Add(poSizer) |
|---|
| 2581 | if POData[4]: |
|---|
| 2582 | textJ = G2lat.textureIndex(POData[5]) |
|---|
| 2583 | mainSizer.Add(wx.StaticText(dataDisplay,-1,' Spherical harmonic coefficients: '+'Texture index: %.3f'%(textJ)),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2584 | mainSizer.Add((0,5),0) |
|---|
| 2585 | ODFSizer = wx.FlexGridSizer(2,8,2,2) |
|---|
| 2586 | ODFIndx = {} |
|---|
| 2587 | ODFkeys = POData[5].keys() |
|---|
| 2588 | ODFkeys.sort() |
|---|
| 2589 | for odf in ODFkeys: |
|---|
| 2590 | ODFSizer.Add(wx.StaticText(dataDisplay,-1,odf),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2591 | ODFval = wx.TextCtrl(dataDisplay,wx.ID_ANY,'%8.3f'%(POData[5][odf]),style=wx.TE_PROCESS_ENTER) |
|---|
| 2592 | ODFIndx[ODFval.GetId()] = odf |
|---|
| 2593 | # ODFval.Bind(wx.EVT_TEXT_ENTER,OnODFValue) |
|---|
| 2594 | # ODFval.Bind(wx.EVT_KILL_FOCUS,OnODFValue) |
|---|
| 2595 | ODFSizer.Add(ODFval,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2596 | mainSizer.Add(ODFSizer,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2597 | mainSizer.Add((0,5),0) |
|---|
| 2598 | mainSizer.Add((0,5),0) |
|---|
| 2599 | #Extinction 'Extinction':[0.0,False] |
|---|
| 2600 | extSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 2601 | extRef = wx.CheckBox(dataDisplay,-1,label=' Extinction: ') |
|---|
| 2602 | extRef.SetValue(UseList[item]['Extinction'][1]) |
|---|
| 2603 | Indx[extRef.GetId()] = item |
|---|
| 2604 | extRef.Bind(wx.EVT_CHECKBOX, OnExtRef) |
|---|
| 2605 | extSizer.Add(extRef,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2606 | extVal = wx.TextCtrl(dataDisplay,wx.ID_ANY, |
|---|
| 2607 | '%.2f'%(UseList[item]['Extinction'][0]),style=wx.TE_PROCESS_ENTER) |
|---|
| 2608 | Indx[extVal.GetId()] = item |
|---|
| 2609 | extVal.Bind(wx.EVT_TEXT_ENTER,OnExtVal) |
|---|
| 2610 | extVal.Bind(wx.EVT_KILL_FOCUS,OnExtVal) |
|---|
| 2611 | extSizer.Add(extVal,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2612 | mainSizer.Add(extSizer) |
|---|
| 2613 | mainSizer.Add((0,5),0) |
|---|
| 2614 | elif item[:4] == 'HKLF' and UseList[item]['Show']: |
|---|
| 2615 | pass |
|---|
| 2616 | mainSizer.Add((5,5),0) |
|---|
| 2617 | |
|---|
| 2618 | dataDisplay.SetSizer(mainSizer,True) |
|---|
| 2619 | mainSizer.Fit(self.dataFrame) |
|---|
| 2620 | Size = mainSizer.GetMinSize() |
|---|
| 2621 | Size[0] += 40 |
|---|
| 2622 | Size[1] = max(Size[1],250) + 20 |
|---|
| 2623 | dataDisplay.SetSize(Size) |
|---|
| 2624 | DData.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1) |
|---|
| 2625 | Size[1] = min(Size[1],450) |
|---|
| 2626 | self.dataFrame.setSizePosLeft(Size) |
|---|
| 2627 | |
|---|
| 2628 | def OnHklfAdd(event): |
|---|
| 2629 | UseList = data['Histograms'] |
|---|
| 2630 | keyList = UseList.keys() |
|---|
| 2631 | TextList = [] |
|---|
| 2632 | if self.PatternTree.GetCount(): |
|---|
| 2633 | item, cookie = self.PatternTree.GetFirstChild(self.root) |
|---|
| 2634 | while item: |
|---|
| 2635 | name = self.PatternTree.GetItemText(item) |
|---|
| 2636 | if name not in keyList and 'HKLF' in name: |
|---|
| 2637 | TextList.append(name) |
|---|
| 2638 | item, cookie = self.PatternTree.GetNextChild(self.root, cookie) |
|---|
| 2639 | dlg = wx.MultiChoiceDialog(self, 'Which new data to use?', 'Use data', TextList, wx.CHOICEDLG_STYLE) |
|---|
| 2640 | try: |
|---|
| 2641 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 2642 | result = dlg.GetSelections() |
|---|
| 2643 | for i in result: |
|---|
| 2644 | histoName = TextList[i] |
|---|
| 2645 | UseList[histoName] = {'Histogram':histoName,'Show':False,'Scale':[1.0,True], |
|---|
| 2646 | 'Extinction':['Lorentzian','Secondary Type I',{'Eg':[0.0,False]},]} |
|---|
| 2647 | data['Histograms'] = UseList |
|---|
| 2648 | UpdateDData() |
|---|
| 2649 | finally: |
|---|
| 2650 | dlg.Destroy() |
|---|
| 2651 | |
|---|
| 2652 | def OnPwdrAdd(event): |
|---|
| 2653 | generalData = data['General'] |
|---|
| 2654 | SGData = generalData['SGData'] |
|---|
| 2655 | UseList = data['Histograms'] |
|---|
| 2656 | newList = [] |
|---|
| 2657 | NShkl = len(G2spc.MustrainNames(SGData)) |
|---|
| 2658 | NDij = len(G2spc.HStrainNames(SGData)) |
|---|
| 2659 | keyList = UseList.keys() |
|---|
| 2660 | TextList = ['All PWDR'] |
|---|
| 2661 | if self.PatternTree.GetCount(): |
|---|
| 2662 | item, cookie = self.PatternTree.GetFirstChild(self.root) |
|---|
| 2663 | while item: |
|---|
| 2664 | name = self.PatternTree.GetItemText(item) |
|---|
| 2665 | if name not in keyList and 'PWDR' in name: |
|---|
| 2666 | TextList.append(name) |
|---|
| 2667 | item, cookie = self.PatternTree.GetNextChild(self.root, cookie) |
|---|
| 2668 | dlg = wx.MultiChoiceDialog(self, 'Which new data to use?', 'Use data', TextList, wx.CHOICEDLG_STYLE) |
|---|
| 2669 | try: |
|---|
| 2670 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 2671 | result = dlg.GetSelections() |
|---|
| 2672 | for i in result: newList.append(TextList[i]) |
|---|
| 2673 | if 'All PWDR' in newList: |
|---|
| 2674 | newList = TextList[1:] |
|---|
| 2675 | for histoName in newList: |
|---|
| 2676 | pId = G2gd.GetPatternTreeItemId(self,self.root,histoName) |
|---|
| 2677 | UseList[histoName] = {'Histogram':histoName,'Show':False, |
|---|
| 2678 | 'Scale':[1.0,False],'Pref.Ori.':['MD',1.0,False,[0,0,1],0,{}], |
|---|
| 2679 | 'Size':['isotropic',[4.,4.,],[False,False],[0,0,1],6*[0.0,],6*[False,]], |
|---|
| 2680 | 'Mustrain':['isotropic',[1000.0,1000.0],[False,False],[0,0,1], |
|---|
| 2681 | NShkl*[0.01,],NShkl*[False,]], |
|---|
| 2682 | 'HStrain':[NDij*[0.0,],NDij*[False,]], |
|---|
| 2683 | 'Extinction':[0.0,False]} |
|---|
| 2684 | refList = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,pId,'Reflection Lists')) |
|---|
| 2685 | refList[generalData['Name']] = [] |
|---|
| 2686 | data['Histograms'] = UseList |
|---|
| 2687 | UpdateDData() |
|---|
| 2688 | finally: |
|---|
| 2689 | dlg.Destroy() |
|---|
| 2690 | |
|---|
| 2691 | def OnDataDelete(event): |
|---|
| 2692 | UseList = data['Histograms'] |
|---|
| 2693 | keyList = ['All',]+UseList.keys() |
|---|
| 2694 | keyList.sort() |
|---|
| 2695 | DelList = [] |
|---|
| 2696 | if UseList: |
|---|
| 2697 | DelList = [] |
|---|
| 2698 | dlg = wx.MultiChoiceDialog(self, |
|---|
| 2699 | 'Which histogram to delete from this phase?', 'Delete histogram', |
|---|
| 2700 | keyList, wx.CHOICEDLG_STYLE) |
|---|
| 2701 | try: |
|---|
| 2702 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 2703 | result = dlg.GetSelections() |
|---|
| 2704 | for i in result: |
|---|
| 2705 | DelList.append(keyList[i]) |
|---|
| 2706 | if 'All' in DelList: |
|---|
| 2707 | DelList = keyList[1:] |
|---|
| 2708 | for i in DelList: |
|---|
| 2709 | del UseList[i] |
|---|
| 2710 | UpdateDData() |
|---|
| 2711 | finally: |
|---|
| 2712 | dlg.Destroy() |
|---|
| 2713 | |
|---|
| 2714 | def FillPawleyReflectionsGrid(): |
|---|
| 2715 | |
|---|
| 2716 | def KeyEditPawleyGrid(event): |
|---|
| 2717 | colList = self.PawleyRefl.GetSelectedCols() |
|---|
| 2718 | PawleyPeaks = data['Pawley ref'] |
|---|
| 2719 | if event.GetKeyCode() == wx.WXK_RETURN: |
|---|
| 2720 | event.Skip(True) |
|---|
| 2721 | elif event.GetKeyCode() == wx.WXK_CONTROL: |
|---|
| 2722 | event.Skip(True) |
|---|
| 2723 | elif event.GetKeyCode() == wx.WXK_SHIFT: |
|---|
| 2724 | event.Skip(True) |
|---|
| 2725 | elif colList: |
|---|
| 2726 | self.PawleyRefl.ClearSelection() |
|---|
| 2727 | key = event.GetKeyCode() |
|---|
| 2728 | for col in colList: |
|---|
| 2729 | if PawleyTable.GetTypeName(0,col) == wg.GRID_VALUE_BOOL: |
|---|
| 2730 | if key == 89: #'Y' |
|---|
| 2731 | for row in range(PawleyTable.GetNumberRows()): PawleyPeaks[row][col]=True |
|---|
| 2732 | elif key == 78: #'N' |
|---|
| 2733 | for row in range(PawleyTable.GetNumberRows()): PawleyPeaks[row][col]=False |
|---|
| 2734 | FillPawleyReflectionsGrid() |
|---|
| 2735 | |
|---|
| 2736 | if 'Pawley ref' in data: |
|---|
| 2737 | PawleyPeaks = data['Pawley ref'] |
|---|
| 2738 | rowLabels = [] |
|---|
| 2739 | for i in range(len(PawleyPeaks)): rowLabels.append(str(i)) |
|---|
| 2740 | colLabels = ['h','k','l','mul','d','refine','Fsq(hkl)','sig(Fsq)'] |
|---|
| 2741 | Types = 4*[wg.GRID_VALUE_LONG,]+[wg.GRID_VALUE_FLOAT+':10,4',wg.GRID_VALUE_BOOL,]+ \ |
|---|
| 2742 | 2*[wg.GRID_VALUE_FLOAT+':10,2',] |
|---|
| 2743 | PawleyTable = G2gd.Table(PawleyPeaks,rowLabels=rowLabels,colLabels=colLabels,types=Types) |
|---|
| 2744 | self.PawleyRefl.SetTable(PawleyTable, True) |
|---|
| 2745 | self.PawleyRefl.Bind(wx.EVT_KEY_DOWN, KeyEditPawleyGrid) |
|---|
| 2746 | self.PawleyRefl.SetMargins(0,0) |
|---|
| 2747 | self.PawleyRefl.AutoSizeColumns(False) |
|---|
| 2748 | self.dataFrame.setSizePosLeft([500,300]) |
|---|
| 2749 | |
|---|
| 2750 | def OnPawleyLoad(event): |
|---|
| 2751 | generalData = data['General'] |
|---|
| 2752 | dmin = generalData['Pawley dmin'] |
|---|
| 2753 | cell = generalData['Cell'][1:7] |
|---|
| 2754 | A = G2lat.cell2A(cell) |
|---|
| 2755 | SGData = generalData['SGData'] |
|---|
| 2756 | HKLd = np.array(G2lat.GenHLaue(dmin,SGData,A)) |
|---|
| 2757 | PawleyPeaks = [] |
|---|
| 2758 | wx.BeginBusyCursor() |
|---|
| 2759 | try: |
|---|
| 2760 | for h,k,l,d in HKLd: |
|---|
| 2761 | ext,mul = G2spc.GenHKLf([h,k,l],SGData)[:2] |
|---|
| 2762 | if not ext: |
|---|
| 2763 | PawleyPeaks.append([h,k,l,mul,d,False,100.0,1.0]) |
|---|
| 2764 | finally: |
|---|
| 2765 | wx.EndBusyCursor() |
|---|
| 2766 | data['Pawley ref'] = PawleyPeaks |
|---|
| 2767 | FillPawleyReflectionsGrid() |
|---|
| 2768 | |
|---|
| 2769 | def OnPawleyEstimate(event): |
|---|
| 2770 | try: |
|---|
| 2771 | Refs = data['Pawley ref'] |
|---|
| 2772 | Histograms = data['Histograms'] |
|---|
| 2773 | except KeyError: |
|---|
| 2774 | print '**** Error - no histograms defined for this phase ****' |
|---|
| 2775 | return |
|---|
| 2776 | HistoNames = Histograms.keys() |
|---|
| 2777 | PatternId = G2gd.GetPatternTreeItemId(self,self.root,HistoNames[0]) |
|---|
| 2778 | xdata = self.PatternTree.GetItemPyData(PatternId)[1] |
|---|
| 2779 | Inst = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PatternId,'Instrument Parameters')) |
|---|
| 2780 | Inst = dict(zip(Inst[3],Inst[1])) |
|---|
| 2781 | Sample = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,PatternId,'Sample Parameters')) |
|---|
| 2782 | if 'Lam' in Inst: |
|---|
| 2783 | wave = Inst['Lam'] |
|---|
| 2784 | else: |
|---|
| 2785 | wave = Inst['Lam1'] |
|---|
| 2786 | |
|---|
| 2787 | posCorr = Inst['Zero'] |
|---|
| 2788 | print Sample |
|---|
| 2789 | const = 9.e-2/(np.pi*Sample['Gonio. radius']) #shifts in microns |
|---|
| 2790 | |
|---|
| 2791 | for ref in Refs: |
|---|
| 2792 | pos = 2.0*asind(wave/(2.0*ref[4])) |
|---|
| 2793 | if 'Bragg' in Sample['Type']: |
|---|
| 2794 | pos -= const*(4.*Sample['Shift'][0]*cosd(pos/2.0)+ \ |
|---|
| 2795 | Sample['Transparency'][0]*sind(pos)*100.0) #trans(=1/mueff) in cm |
|---|
| 2796 | else: #Debye-Scherrer - simple but maybe not right |
|---|
| 2797 | pos -= const*(Sample['DisplaceX'][0]*cosd(pos)+Sample['DisplaceY'][0]*sind(pos)) |
|---|
| 2798 | indx = np.searchsorted(xdata[0],pos) |
|---|
| 2799 | try: |
|---|
| 2800 | ref[6] = xdata[1][indx] |
|---|
| 2801 | print ref[:7],indx,pos |
|---|
| 2802 | except IndexError: |
|---|
| 2803 | pass |
|---|
| 2804 | FillPawleyReflectionsGrid() |
|---|
| 2805 | |
|---|
| 2806 | def OnPawleyDelete(event): |
|---|
| 2807 | dlg = wx.MessageDialog(self,'Do you really want to delete Pawley reflections?','Delete', |
|---|
| 2808 | wx.YES_NO | wx.ICON_QUESTION) |
|---|
| 2809 | try: |
|---|
| 2810 | result = dlg.ShowModal() |
|---|
| 2811 | finally: |
|---|
| 2812 | dlg.Destroy() |
|---|
| 2813 | if result == wx.ID_YES: |
|---|
| 2814 | data['Pawley ref'] = [] |
|---|
| 2815 | FillPawleyReflectionsGrid() |
|---|
| 2816 | |
|---|
| 2817 | def OnTextureClear(event): |
|---|
| 2818 | event.Skip() |
|---|
| 2819 | |
|---|
| 2820 | def OnPageChanged(event): |
|---|
| 2821 | page = event.GetSelection() |
|---|
| 2822 | text = self.dataDisplay.GetPageText(page) |
|---|
| 2823 | if text == 'Atoms': |
|---|
| 2824 | self.dataFrame.SetMenuBar(self.dataFrame.AtomsMenu) |
|---|
| 2825 | self.dataFrame.Bind(wx.EVT_MENU, OnAtomAdd, id=G2gd.wxID_ATOMSEDITADD) |
|---|
| 2826 | self.dataFrame.Bind(wx.EVT_MENU, OnAtomTestAdd, id=G2gd.wxID_ATOMSTESTADD) |
|---|
| 2827 | self.dataFrame.Bind(wx.EVT_MENU, OnAtomInsert, id=G2gd.wxID_ATOMSEDITINSERT) |
|---|
| 2828 | self.dataFrame.Bind(wx.EVT_MENU, OnAtomTestInsert, id=G2gd.wxID_ATONTESTINSERT) |
|---|
| 2829 | self.dataFrame.Bind(wx.EVT_MENU, AtomDelete, id=G2gd.wxID_ATOMSEDITDELETE) |
|---|
| 2830 | self.dataFrame.Bind(wx.EVT_MENU, AtomRefine, id=G2gd.wxID_ATOMSREFINE) |
|---|
| 2831 | self.dataFrame.Bind(wx.EVT_MENU, AtomModify, id=G2gd.wxID_ATOMSMODIFY) |
|---|
| 2832 | self.dataFrame.Bind(wx.EVT_MENU, AtomTransform, id=G2gd.wxID_ATOMSTRANSFORM) |
|---|
| 2833 | self.dataFrame.Bind(wx.EVT_MENU, OnReloadDrawAtoms, id=G2gd.wxID_RELOADDRAWATOMS) |
|---|
| 2834 | FillAtomsGrid() |
|---|
| 2835 | elif text == 'General': |
|---|
| 2836 | UpdateGeneral() |
|---|
| 2837 | self.dataFrame.SetMenuBar(self.dataFrame.BlankMenu) |
|---|
| 2838 | elif text == 'Data': |
|---|
| 2839 | self.dataFrame.SetMenuBar(self.dataFrame.DataMenu) |
|---|
| 2840 | self.dataFrame.Bind(wx.EVT_MENU, OnPwdrAdd, id=G2gd.wxID_PWDRADD) |
|---|
| 2841 | self.dataFrame.Bind(wx.EVT_MENU, OnHklfAdd, id=G2gd.wxID_HKLFADD) |
|---|
| 2842 | self.dataFrame.Bind(wx.EVT_MENU, OnDataDelete, id=G2gd.wxID_DATADELETE) |
|---|
| 2843 | UpdateDData() |
|---|
| 2844 | G2plt.PlotStrain(self,data) |
|---|
| 2845 | elif text == 'Draw Options': |
|---|
| 2846 | self.dataFrame.SetMenuBar(self.dataFrame.BlankMenu) |
|---|
| 2847 | UpdateDrawOptions() |
|---|
| 2848 | G2plt.PlotStructure(self,data) |
|---|
| 2849 | elif text == 'Draw Atoms': |
|---|
| 2850 | self.dataFrame.SetMenuBar(self.dataFrame.DrawAtomsMenu) |
|---|
| 2851 | self.dataFrame.Bind(wx.EVT_MENU, DrawAtomStyle, id=G2gd.wxID_DRAWATOMSTYLE) |
|---|
| 2852 | self.dataFrame.Bind(wx.EVT_MENU, DrawAtomLabel, id=G2gd.wxID_DRAWATOMLABEL) |
|---|
| 2853 | self.dataFrame.Bind(wx.EVT_MENU, DrawAtomColor, id=G2gd.wxID_DRAWATOMCOLOR) |
|---|
| 2854 | self.dataFrame.Bind(wx.EVT_MENU, ResetAtomColors, id=G2gd.wxID_DRAWATOMRESETCOLOR) |
|---|
| 2855 | self.dataFrame.Bind(wx.EVT_MENU, SetViewPoint, id=G2gd.wxID_DRAWVIEWPOINT) |
|---|
| 2856 | self.dataFrame.Bind(wx.EVT_MENU, AddSymEquiv, id=G2gd.wxID_DRAWADDEQUIV) |
|---|
| 2857 | self.dataFrame.Bind(wx.EVT_MENU, TransformSymEquiv, id=G2gd.wxID_DRAWTRANSFORM) |
|---|
| 2858 | self.dataFrame.Bind(wx.EVT_MENU, FillCoordSphere, id=G2gd.wxID_DRAWFILLCOORD) |
|---|
| 2859 | self.dataFrame.Bind(wx.EVT_MENU, FillUnitCell, id=G2gd.wxID_DRAWFILLCELL) |
|---|
| 2860 | self.dataFrame.Bind(wx.EVT_MENU, DrawAtomsDelete, id=G2gd.wxID_DRAWDELETE) |
|---|
| 2861 | UpdateDrawAtoms() |
|---|
| 2862 | G2plt.PlotStructure(self,data) |
|---|
| 2863 | elif text == 'Pawley reflections': |
|---|
| 2864 | self.dataFrame.SetMenuBar(self.dataFrame.PawleyMenu) |
|---|
| 2865 | self.dataFrame.Bind(wx.EVT_MENU, OnPawleyLoad, id=G2gd.wxID_PAWLEYLOAD) |
|---|
| 2866 | self.dataFrame.Bind(wx.EVT_MENU, OnPawleyEstimate, id=G2gd.wxID_PAWLEYESTIMATE) |
|---|
| 2867 | self.dataFrame.Bind(wx.EVT_MENU, OnPawleyDelete, id=G2gd.wxID_PAWLEYDELETE) |
|---|
| 2868 | FillPawleyReflectionsGrid() |
|---|
| 2869 | elif text == 'Texture': |
|---|
| 2870 | self.dataFrame.SetMenuBar(self.dataFrame.TextureMenu) |
|---|
| 2871 | self.dataFrame.Bind(wx.EVT_MENU, OnTextureClear, id=G2gd.wxID_CLEARTEXTURE) |
|---|
| 2872 | UpdateTexture() |
|---|
| 2873 | G2plt.PlotTexture(self,data,Start=True) |
|---|
| 2874 | else: |
|---|
| 2875 | self.dataFrame.SetMenuBar(self.dataFrame.BlankMenu) |
|---|
| 2876 | event.Skip() |
|---|
| 2877 | |
|---|
| 2878 | General = wx.Window(self.dataDisplay) |
|---|
| 2879 | self.dataDisplay.AddPage(General,'General') |
|---|
| 2880 | SetupGeneral() |
|---|
| 2881 | GeneralData = data['General'] |
|---|
| 2882 | UpdateGeneral() |
|---|
| 2883 | |
|---|
| 2884 | if GeneralData['Type'] == 'Pawley': |
|---|
| 2885 | DData = wx.ScrolledWindow(self.dataDisplay) |
|---|
| 2886 | self.dataDisplay.AddPage(DData,'Data') |
|---|
| 2887 | self.PawleyRefl = G2gd.GSGrid(self.dataDisplay) |
|---|
| 2888 | self.dataDisplay.AddPage(self.PawleyRefl,'Pawley reflections') |
|---|
| 2889 | else: |
|---|
| 2890 | DData = wx.ScrolledWindow(self.dataDisplay) |
|---|
| 2891 | self.dataDisplay.AddPage(DData,'Data') |
|---|
| 2892 | Texture = wx.ScrolledWindow(self.dataDisplay) |
|---|
| 2893 | self.dataDisplay.AddPage(Texture,'Texture') |
|---|
| 2894 | Atoms = G2gd.GSGrid(self.dataDisplay) |
|---|
| 2895 | self.dataDisplay.AddPage(Atoms,'Atoms') |
|---|
| 2896 | drawOptions = wx.Window(self.dataDisplay) |
|---|
| 2897 | self.dataDisplay.AddPage(drawOptions,'Draw Options') |
|---|
| 2898 | drawAtoms = G2gd.GSGrid(self.dataDisplay) |
|---|
| 2899 | self.dataDisplay.AddPage(drawAtoms,'Draw Atoms') |
|---|
| 2900 | |
|---|
| 2901 | self.dataDisplay.Bind(wx.EVT_NOTEBOOK_PAGE_CHANGED, OnPageChanged) |
|---|
| 2902 | self.dataDisplay.SetSelection(oldPage) |
|---|
| 2903 | |
|---|
| 2904 | |
|---|
