| 1 | #GSASII - phase data display routines |
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| 2 | ########### SVN repository information ################### |
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| 3 | # $Date: 2011-01-26 15:38:41 +0000 (Wed, 26 Jan 2011) $ |
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| 4 | # $Author: vondreele $ |
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| 5 | # $Revision: 242 $ |
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| 6 | # $URL: trunk/GSASIIphsGUI.py $ |
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| 7 | # $Id: GSASIIphsGUI.py 242 2011-01-26 15:38:41Z 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 | |
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| 200 | def OnPhaseType(event): |
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| 201 | if not generalData['AtomTypes']: #can change only if no atoms! |
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| 202 | generalData['Type'] = TypeTxt.GetValue() |
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| 203 | dataDisplay.Destroy() #needed to clear away bad cellSizer, etc. |
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| 204 | UpdateGeneral() |
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| 205 | if generalData['Type'] == 'Pawley': |
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| 206 | if self.dataDisplay.FindPage('Atoms'): |
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| 207 | self.dataDisplay.DeletePage(self.dataDisplay.FindPage('Atoms')) |
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| 208 | self.dataDisplay.DeletePage(self.dataDisplay.FindPage('Draw Options')) |
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| 209 | self.dataDisplay.DeletePage(self.dataDisplay.FindPage('Draw Atoms')) |
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| 210 | self.dataDisplay.AdvanceSelection() |
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| 211 | if not self.dataDisplay.FindPage('Pawley reflections'): |
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| 212 | self.dataDisplay.AddPage(G2gd.GSGrid(self.dataDisplay),'Pawley reflections') |
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| 213 | else: |
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| 214 | TypeTxt.SetValue(generalData['Type']) |
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| 215 | |
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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 | if ObjId == 0: |
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| 268 | cell[1] = cell[2] = value |
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| 269 | Obj.SetValue("%.5f"%(cell[1])) |
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| 270 | else: |
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| 271 | cell[3] = value |
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| 272 | Obj.SetValue("%.5f"%(cell[3])) |
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| 273 | elif laue in ['mmm']: |
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| 274 | cell[ObjId+1] = value |
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| 275 | Obj.SetValue("%.5f"%(cell[ObjId+1])) |
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| 276 | elif laue in ['2/m'+'a']: |
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| 277 | if ObjId != 3: |
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| 278 | cell[ObjId+1] = value |
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| 279 | Obj.SetValue("%.5f"%(cell[ObjId+1])) |
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| 280 | else: |
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| 281 | cell[4] = value |
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| 282 | Obj.SetValue("%.3f"%(cell[4])) |
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| 283 | elif laue in ['2/m'+'b']: |
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| 284 | if ObjId != 3: |
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| 285 | cell[ObjId+1] = value |
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| 286 | Obj.SetValue("%.5f"%(cell[ObjId+1])) |
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| 287 | else: |
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| 288 | cell[5] = value |
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| 289 | Obj.SetValue("%.3f"%(cell[5])) |
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| 290 | elif laue in ['2/m'+'c']: |
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| 291 | if ObjId != 3: |
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| 292 | cell[ObjId+1] = value |
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| 293 | Obj.SetValue("%.5f"%(cell[ObjId+1])) |
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| 294 | else: |
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| 295 | cell[6] = value |
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| 296 | Obj.SetValue("%.3f"%(cell[6])) |
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| 297 | else: |
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| 298 | cell[ObjId+1] = value |
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| 299 | if ObjId < 3: |
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| 300 | Obj.SetValue("%.5f"%(cell[1+ObjId])) |
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| 301 | else: |
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| 302 | Obj.SetValue("%.3f"%(cell[1+ObjId])) |
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| 303 | cell[7] = G2lat.calc_V(G2lat.cell2A(cell[1:7])) |
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| 304 | volVal.SetValue("%.3f"%(cell[7])) |
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| 305 | generalData['Cell'] = cell |
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| 306 | dataDisplay.Destroy() #needed to clear away bad cellSizer, etc. |
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| 307 | UpdateGeneral() |
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| 308 | |
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| 309 | def OnPawleyVal(event): |
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| 310 | try: |
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| 311 | dmin = float(pawlVal.GetValue()) |
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| 312 | if 0.25 <= dmin <= 10.: |
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| 313 | generalData['Pawley dmin'] = dmin |
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| 314 | except ValueError: |
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| 315 | pass |
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| 316 | pawlVal.SetValue("%.2f"%(generalData['Pawley dmin'])) #reset in case of error |
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| 317 | |
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| 318 | cellGUIlist = [[['m3','m3m'],4,zip([" Unit cell: a = "," Vol = "],["%.5f","%.3f"],[True,False],[0,0])], |
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| 319 | [['3R','3mR'],6,zip([" a = "," alpha = "," Vol = "],["%.5f","%.3f","%.3f"],[True,True,False],[0,2,0])], |
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| 320 | [['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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| 321 | [['mmm'],8,zip([" a = "," b = "," c = "," Vol = "],["%.5f","%.5f","%.5f","%.3f"], |
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| 322 | [True,True,True,False],[0,1,2,0])], |
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| 323 | [['2/m'+'a'],10,zip([" a = "," b = "," c = "," alpha = "," Vol = "], |
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| 324 | ["%.5f","%.5f","%.5f","%.3f","%.3f"],[True,True,True,True,False],[0,1,2,4,0])], |
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| 325 | [['2/m'+'b'],10,zip([" a = "," b = "," c = "," beta = "," Vol = "], |
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| 326 | ["%.5f","%.5f","%.5f","%.3f","%.3f"],[True,True,True,True,False],[0,1,2,4,0])], |
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| 327 | [['2/m'+'c'],10,zip([" a = "," b = "," c = "," gamma = "," Vol = "], |
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| 328 | ["%.5f","%.5f","%.5f","%.3f","%.3f"],[True,True,True,True,False],[0,1,2,4,0])], |
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| 329 | [['-1'],8,zip([" a = "," b = "," c = "," Vol = "," alpha = "," beta = "," gamma = "], |
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| 330 | ["%.5f","%.5f","%.5f","%.3f","%.3f","%.3f","%.3f"], |
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| 331 | [True,True,True,False,True,True,True],[0,1,2,0,3,4,5])]] |
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| 332 | |
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| 333 | General.DestroyChildren() |
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| 334 | dataDisplay = wx.Panel(General) |
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| 335 | mainSizer = wx.BoxSizer(wx.VERTICAL) |
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| 336 | mainSizer.Add((5,5),0) |
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| 337 | mainSizer.Add(wx.StaticText(dataDisplay,-1,'General phase data:'),0,wx.ALIGN_CENTER_VERTICAL) |
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| 338 | mainSizer.Add((5,5),0) |
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| 339 | nameSizer = wx.BoxSizer(wx.HORIZONTAL) |
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| 340 | nameSizer.Add(wx.StaticText(dataDisplay,-1,' Phase name: '),0,wx.ALIGN_CENTER_VERTICAL) |
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| 341 | NameTxt = wx.TextCtrl(dataDisplay,-1,value=generalData['Name'],style=wx.TE_PROCESS_ENTER) |
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| 342 | NameTxt.Bind(wx.EVT_TEXT_ENTER,OnPhaseName) |
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| 343 | NameTxt.Bind(wx.EVT_KILL_FOCUS,OnPhaseName) |
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| 344 | nameSizer.Add(NameTxt,0,wx.ALIGN_CENTER_VERTICAL) |
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| 345 | nameSizer.Add(wx.StaticText(dataDisplay,-1,' Phase type: '),0,wx.ALIGN_CENTER_VERTICAL) |
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| 346 | TypeTxt = wx.ComboBox(dataDisplay,-1,value=generalData['Type'],choices=phaseTypes, |
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| 347 | style=wx.CB_READONLY|wx.CB_DROPDOWN) |
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| 348 | TypeTxt.Bind(wx.EVT_COMBOBOX, OnPhaseType) |
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| 349 | nameSizer.Add(TypeTxt,0,wx.ALIGN_CENTER_VERTICAL) |
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| 350 | nameSizer.Add(wx.StaticText(dataDisplay,-1,' Space group: '),0,wx.ALIGN_CENTER_VERTICAL) |
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| 351 | SGTxt = wx.TextCtrl(dataDisplay,-1,value=generalData['SGData']['SpGrp'],style=wx.TE_PROCESS_ENTER) |
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| 352 | SGTxt.Bind(wx.EVT_TEXT_ENTER,OnSpaceGroup) |
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| 353 | nameSizer.Add(SGTxt,0,wx.ALIGN_CENTER_VERTICAL) |
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| 354 | mainSizer.Add(nameSizer,0) |
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| 355 | mainSizer.Add((5,5),0) |
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| 356 | cell = generalData['Cell'] |
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| 357 | laue = generalData['SGData']['SGLaue'] |
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| 358 | if laue == '2/m': |
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| 359 | laue += generalData['SGData']['SGUniq'] |
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| 360 | for cellGUI in cellGUIlist: |
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| 361 | if laue in cellGUI[0]: |
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| 362 | useGUI = cellGUI |
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| 363 | cellList = [] |
|---|
| 364 | cellSizer = wx.FlexGridSizer(2,useGUI[1]+1,5,5) |
|---|
| 365 | cellRef = wx.CheckBox(dataDisplay,label='Refine unit cell:') |
|---|
| 366 | cellSizer.Add(cellRef,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 367 | cellRef.Bind(wx.EVT_CHECKBOX, OnCellRef) |
|---|
| 368 | cellRef.SetValue(cell[0]) |
|---|
| 369 | for txt,fmt,ifEdit,Id in useGUI[2]: |
|---|
| 370 | cellSizer.Add(wx.StaticText(dataDisplay,label=txt),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 371 | if ifEdit: #a,b,c,etc. |
|---|
| 372 | cellVal = wx.TextCtrl(dataDisplay,value=(fmt%(cell[Id+1])), |
|---|
| 373 | style=wx.TE_PROCESS_ENTER) |
|---|
| 374 | cellVal.Bind(wx.EVT_TEXT_ENTER,OnCellChange) |
|---|
| 375 | cellVal.Bind(wx.EVT_KILL_FOCUS,OnCellChange) |
|---|
| 376 | cellSizer.Add(cellVal,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 377 | cellList.append(cellVal.GetId()) |
|---|
| 378 | else: #volume |
|---|
| 379 | volVal = wx.TextCtrl(dataDisplay,value=(fmt%(cell[7])),style=wx.TE_READONLY) |
|---|
| 380 | volVal.SetBackgroundColour(VERY_LIGHT_GREY) |
|---|
| 381 | cellSizer.Add(volVal,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 382 | mainSizer.Add(cellSizer,0) |
|---|
| 383 | mainSizer.Add((5,5),0) |
|---|
| 384 | |
|---|
| 385 | if len(generalData['AtomTypes']): |
|---|
| 386 | mass = 0. |
|---|
| 387 | for i,elem in enumerate(generalData['AtomTypes']): |
|---|
| 388 | mass += generalData['NoAtoms'][elem]*generalData['AtomMass'][i] |
|---|
| 389 | denSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 390 | denSizer.Add(wx.StaticText(dataDisplay,-1,' Density: '),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 391 | Volume = generalData['Cell'][7] |
|---|
| 392 | density = mass/(0.6022137*Volume) |
|---|
| 393 | denTxt = wx.TextCtrl(dataDisplay,-1,'%.3f'%(density),style=wx.TE_READONLY) |
|---|
| 394 | denTxt.SetBackgroundColour(VERY_LIGHT_GREY) |
|---|
| 395 | denSizer.Add(denTxt,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 396 | if generalData['Type'] == 'macromolecular' and mass > 0.0: |
|---|
| 397 | denSizer.Add(wx.StaticText(dataDisplay,-1,' Matthews coeff.: '), |
|---|
| 398 | 0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 399 | mattTxt = wx.TextCtrl(dataDisplay,-1,'%.3f'%(Volume/mass),style=wx.TE_READONLY) |
|---|
| 400 | mattTxt.SetBackgroundColour(VERY_LIGHT_GREY) |
|---|
| 401 | denSizer.Add(mattTxt,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 402 | mainSizer.Add(denSizer) |
|---|
| 403 | mainSizer.Add((5,5),0) |
|---|
| 404 | |
|---|
| 405 | elemSizer = wx.FlexGridSizer(7,len(generalData['AtomTypes'])+1,1,1) |
|---|
| 406 | elemSizer.Add(wx.StaticText(dataDisplay,label='Elements'),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 407 | for elem in generalData['AtomTypes']: |
|---|
| 408 | typTxt = wx.TextCtrl(dataDisplay,value=elem,style=wx.TE_READONLY) |
|---|
| 409 | typTxt.SetBackgroundColour(VERY_LIGHT_GREY) |
|---|
| 410 | elemSizer.Add(typTxt,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 411 | elemSizer.Add(wx.StaticText(dataDisplay,label='No. per cell'),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 412 | for elem in generalData['AtomTypes']: |
|---|
| 413 | numbTxt = wx.TextCtrl(dataDisplay,value='%.1f'%(generalData['NoAtoms'][elem]), |
|---|
| 414 | style=wx.TE_READONLY) |
|---|
| 415 | numbTxt.SetBackgroundColour(VERY_LIGHT_GREY) |
|---|
| 416 | elemSizer.Add(numbTxt,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 417 | elemSizer.Add(wx.StaticText(dataDisplay,label='Atom weight'),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 418 | for wt in generalData['AtomMass']: |
|---|
| 419 | wtTxt = wx.TextCtrl(dataDisplay,value='%.3f'%(wt),style=wx.TE_READONLY) |
|---|
| 420 | wtTxt.SetBackgroundColour(VERY_LIGHT_GREY) |
|---|
| 421 | elemSizer.Add(wtTxt,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 422 | elemSizer.Add(wx.StaticText(dataDisplay,label='Bond radii'),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 423 | for rad in generalData['BondRadii']: |
|---|
| 424 | bondRadii = wx.TextCtrl(dataDisplay,value='%.2f'%(rad),style=wx.TE_READONLY) |
|---|
| 425 | bondRadii.SetBackgroundColour(VERY_LIGHT_GREY) |
|---|
| 426 | elemSizer.Add(bondRadii,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 427 | elemSizer.Add(wx.StaticText(dataDisplay,label='Angle radii'),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 428 | for rad in generalData['AngleRadii']: |
|---|
| 429 | elemTxt = wx.TextCtrl(dataDisplay,value='%.2f'%(rad),style=wx.TE_READONLY) |
|---|
| 430 | elemTxt.SetBackgroundColour(VERY_LIGHT_GREY) |
|---|
| 431 | elemSizer.Add(elemTxt,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 432 | elemSizer.Add(wx.StaticText(dataDisplay,label='van der Waals radii'),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 433 | for rad in generalData['vdWRadii']: |
|---|
| 434 | elemTxt = wx.TextCtrl(dataDisplay,value='%.2f'%(rad),style=wx.TE_READONLY) |
|---|
| 435 | elemTxt.SetBackgroundColour(VERY_LIGHT_GREY) |
|---|
| 436 | elemSizer.Add(elemTxt,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 437 | elemSizer.Add(wx.StaticText(dataDisplay,label='Default color'),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 438 | for color in generalData['Color']: |
|---|
| 439 | colorTxt = wx.TextCtrl(dataDisplay,value='',style=wx.TE_READONLY) |
|---|
| 440 | colorTxt.SetBackgroundColour(color) |
|---|
| 441 | elemSizer.Add(colorTxt,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 442 | mainSizer.Add(elemSizer) |
|---|
| 443 | |
|---|
| 444 | elif generalData['Type'] == 'Pawley': |
|---|
| 445 | pawlSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 446 | pawlSizer.Add(wx.StaticText(dataDisplay,label=' Pawley dmin: '),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 447 | pawlVal = wx.TextCtrl(dataDisplay,value='%.2f'%(generalData['Pawley dmin']),style=wx.TE_PROCESS_ENTER) |
|---|
| 448 | pawlVal.Bind(wx.EVT_TEXT_ENTER,OnPawleyVal) |
|---|
| 449 | pawlVal.Bind(wx.EVT_KILL_FOCUS,OnPawleyVal) |
|---|
| 450 | pawlSizer.Add(pawlVal,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 451 | mainSizer.Add(pawlSizer) |
|---|
| 452 | |
|---|
| 453 | dataDisplay.SetSizer(mainSizer) |
|---|
| 454 | Size = mainSizer.Fit(self.dataFrame) |
|---|
| 455 | Size[1] += 26 #compensate for status bar |
|---|
| 456 | dataDisplay.SetSize(Size) |
|---|
| 457 | self.dataFrame.setSizePosLeft(Size) |
|---|
| 458 | |
|---|
| 459 | def FillAtomsGrid(): |
|---|
| 460 | |
|---|
| 461 | self.dataFrame.setSizePosLeft([700,300]) |
|---|
| 462 | generalData = data['General'] |
|---|
| 463 | atomData = data['Atoms'] |
|---|
| 464 | Items = [G2gd.wxID_ATOMSEDITINSERT, G2gd.wxID_ATOMSEDITDELETE, G2gd.wxID_ATOMSREFINE, |
|---|
| 465 | G2gd.wxID_ATOMSMODIFY, G2gd.wxID_ATOMSTRANSFORM, G2gd.wxID_ATONTESTINSERT] |
|---|
| 466 | if atomData: |
|---|
| 467 | for item in Items: |
|---|
| 468 | self.dataFrame.AtomsMenu.Enable(item,True) |
|---|
| 469 | else: |
|---|
| 470 | for item in Items: |
|---|
| 471 | self.dataFrame.AtomsMenu.Enable(item,False) |
|---|
| 472 | |
|---|
| 473 | AAchoice = ": ,ALA,ARG,ASN,ASP,CYS,GLN,GLU,GLY,HIS,ILE,LEU,LYS,MET,PHE,PRO,SER,THR,TRP,TYR,VAL,MSE,HOH,UNK" |
|---|
| 474 | Types = [wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,wg.GRID_VALUE_CHOICE+": ,X,XU,U,F,FX,FXU,FU", |
|---|
| 475 | wg.GRID_VALUE_FLOAT+':10,5',wg.GRID_VALUE_FLOAT+':10,5',wg.GRID_VALUE_FLOAT+':10,5',wg.GRID_VALUE_FLOAT+':10,4', #x,y,z,frac |
|---|
| 476 | wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,wg.GRID_VALUE_CHOICE+":I,A",] |
|---|
| 477 | Types += 7*[wg.GRID_VALUE_FLOAT+':10,4',] |
|---|
| 478 | colLabels = ['Name','Type','refine','x','y','z','frac','site sym','mult','I/A','Uiso','U11','U22','U33','U12','U13','U23'] |
|---|
| 479 | if generalData['Type'] == 'magnetic': |
|---|
| 480 | colLabels += ['Mx','My','Mz'] |
|---|
| 481 | Types[2] = wg.GRID_VALUE_CHOICE+": ,X,XU,U,M,MX,MXU,MU,F,FX,FXU,FU,FM,FMX,FMU," |
|---|
| 482 | Types += [ |
|---|
| 483 | wg.GRID_VALUE_FLOAT+':10,4',wg.GRID_VALUE_FLOAT+':10,4',wg.GRID_VALUE_FLOAT+':10,4'] |
|---|
| 484 | elif generalData['Type'] == 'macromolecular': |
|---|
| 485 | colLabels = ['res no','residue','chain'] + colLabels |
|---|
| 486 | Types = [wg.GRID_VALUE_STRING, |
|---|
| 487 | wg.GRID_VALUE_CHOICE+AAchoice, |
|---|
| 488 | wg.GRID_VALUE_STRING] + Types |
|---|
| 489 | elif generalData['Type'] == 'modulated': |
|---|
| 490 | Types += [] |
|---|
| 491 | colLabels += [] |
|---|
| 492 | |
|---|
| 493 | def RefreshAtomGrid(event): |
|---|
| 494 | |
|---|
| 495 | r,c = event.GetRow(),event.GetCol() |
|---|
| 496 | if r < 0 and c < 0: |
|---|
| 497 | for row in range(Atoms.GetNumberRows()): |
|---|
| 498 | Atoms.SelectRow(row,True) |
|---|
| 499 | if r < 0: #double click on col label! Change all atoms! |
|---|
| 500 | sel = -1 |
|---|
| 501 | noSkip = True |
|---|
| 502 | if Atoms.GetColLabelValue(c) == 'refine': |
|---|
| 503 | Type = generalData['Type'] |
|---|
| 504 | if Type in ['nuclear','macromolecular']: |
|---|
| 505 | choice = ['F - site fraction','X - coordinates','U - thermal parameters'] |
|---|
| 506 | elif Type in ['magnetic',]: |
|---|
| 507 | choice = ['F - site fraction','X - coordinates','U - thermal parameters','M - magnetic moment'] |
|---|
| 508 | dlg = wx.MultiChoiceDialog(self,'Select','Refinement controls',choice) |
|---|
| 509 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 510 | sel = dlg.GetSelections() |
|---|
| 511 | parms = '' |
|---|
| 512 | for x in sel: |
|---|
| 513 | parms += choice[x][0] |
|---|
| 514 | dlg.Destroy() |
|---|
| 515 | elif Atoms.GetColLabelValue(c) == 'I/A': |
|---|
| 516 | choice = ['Isotropic','Anisotropic'] |
|---|
| 517 | dlg = wx.SingleChoiceDialog(self,'Select','Thermal Motion',choice) |
|---|
| 518 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 519 | sel = dlg.GetSelection() |
|---|
| 520 | parms = choice[sel][0] |
|---|
| 521 | dlg.Destroy() |
|---|
| 522 | elif Atoms.GetColLabelValue(c) == 'Type': |
|---|
| 523 | choice = generalData['AtomTypes'] |
|---|
| 524 | dlg = wx.SingleChoiceDialog(self,'Select','Atom types',choice) |
|---|
| 525 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 526 | sel = dlg.GetSelection() |
|---|
| 527 | parms = choice[sel] |
|---|
| 528 | noSkip = False |
|---|
| 529 | Atoms.ClearSelection() |
|---|
| 530 | for row in range(Atoms.GetNumberRows()): |
|---|
| 531 | if parms == atomData[row][c]: |
|---|
| 532 | Atoms.SelectRow(row,True) |
|---|
| 533 | elif Atoms.GetColLabelValue(c) == 'residue': |
|---|
| 534 | choice = [] |
|---|
| 535 | for r in range(Atoms.GetNumberRows()): |
|---|
| 536 | if str(atomData[r][c]) not in choice: |
|---|
| 537 | choice.append(str(atomData[r][c])) |
|---|
| 538 | choice.sort() |
|---|
| 539 | dlg = wx.SingleChoiceDialog(self,'Select','Residue',choice) |
|---|
| 540 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 541 | sel = dlg.GetSelection() |
|---|
| 542 | parms = choice[sel] |
|---|
| 543 | noSkip = False |
|---|
| 544 | Atoms.ClearSelection() |
|---|
| 545 | for row in range(Atoms.GetNumberRows()): |
|---|
| 546 | if parms == atomData[row][c]: |
|---|
| 547 | Atoms.SelectRow(row,True) |
|---|
| 548 | elif Atoms.GetColLabelValue(c) == 'res no': |
|---|
| 549 | choice = [] |
|---|
| 550 | for r in range(Atoms.GetNumberRows()): |
|---|
| 551 | if str(atomData[r][c]) not in choice: |
|---|
| 552 | choice.append(str(atomData[r][c])) |
|---|
| 553 | dlg = wx.SingleChoiceDialog(self,'Select','Residue no.',choice) |
|---|
| 554 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 555 | sel = dlg.GetSelection() |
|---|
| 556 | parms = choice[sel] |
|---|
| 557 | noSkip = False |
|---|
| 558 | Atoms.ClearSelection() |
|---|
| 559 | for row in range(Atoms.GetNumberRows()): |
|---|
| 560 | if int(parms) == atomData[row][c]: |
|---|
| 561 | Atoms.SelectRow(row,True) |
|---|
| 562 | elif Atoms.GetColLabelValue(c) == 'chain': |
|---|
| 563 | choice = [] |
|---|
| 564 | for r in range(Atoms.GetNumberRows()): |
|---|
| 565 | if atomData[r][c] not in choice: |
|---|
| 566 | choice.append(atomData[r][c]) |
|---|
| 567 | dlg = wx.SingleChoiceDialog(self,'Select','Chain',choice) |
|---|
| 568 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 569 | sel = dlg.GetSelection() |
|---|
| 570 | parms = choice[sel] |
|---|
| 571 | noSkip = False |
|---|
| 572 | Atoms.ClearSelection() |
|---|
| 573 | for row in range(Atoms.GetNumberRows()): |
|---|
| 574 | if parms == atomData[row][c]: |
|---|
| 575 | Atoms.SelectRow(row,True) |
|---|
| 576 | dlg.Destroy() |
|---|
| 577 | elif Atoms.GetColLabelValue(c) == 'Uiso': #this needs to ask for value |
|---|
| 578 | pass #& then change all 'I' atoms |
|---|
| 579 | if sel >= 0 and noSkip: |
|---|
| 580 | ui = colLabels.index('U11') |
|---|
| 581 | us = colLabels.index('Uiso') |
|---|
| 582 | ss = colLabels.index('site sym') |
|---|
| 583 | for r in range(Atoms.GetNumberRows()): |
|---|
| 584 | ID = atomData[r][-1] |
|---|
| 585 | if parms != atomData[r][c] and Atoms.GetColLabelValue(c) == 'I/A': |
|---|
| 586 | if parms == 'A': #'I' --> 'A' |
|---|
| 587 | Uiso = float(Atoms.GetCellValue(r,us)) |
|---|
| 588 | sytsym = atomData[r][ss] |
|---|
| 589 | CSI = G2spc.GetCSuinel(sytsym) |
|---|
| 590 | atomData[r][ui:ui+6] = Uiso*np.array(CSI[3]) |
|---|
| 591 | atomData[r][us] = 0.0 |
|---|
| 592 | Atoms.SetCellStyle(r,us,VERY_LIGHT_GREY,True) |
|---|
| 593 | for i in range(6): |
|---|
| 594 | ci = ui+i |
|---|
| 595 | Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True) |
|---|
| 596 | if CSI[2][i]: |
|---|
| 597 | Atoms.SetCellStyle(r,ci,WHITE,False) |
|---|
| 598 | else: #'A' --> 'I' |
|---|
| 599 | Uij = atomData[r][ui:ui+6] |
|---|
| 600 | Uiso = (Uij[0]+Uij[1]+Uij[2])/3.0 |
|---|
| 601 | atomData[r][us] = Uiso |
|---|
| 602 | Atoms.SetCellStyle(r,us,WHITE,False) |
|---|
| 603 | for i in range(6): |
|---|
| 604 | ci = ui+i |
|---|
| 605 | atomData[r][ci] = 0.0 |
|---|
| 606 | Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True) |
|---|
| 607 | atomData[r][c] = parms |
|---|
| 608 | if 'Atoms' in data['Drawing']: |
|---|
| 609 | DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID) |
|---|
| 610 | FillAtomsGrid() |
|---|
| 611 | |
|---|
| 612 | def ChangeAtomCell(event): |
|---|
| 613 | |
|---|
| 614 | def chkUij(Uij,CSI): |
|---|
| 615 | return Uij |
|---|
| 616 | |
|---|
| 617 | r,c = event.GetRow(),event.GetCol() |
|---|
| 618 | if r >= 0 and c >= 0: |
|---|
| 619 | ID = atomData[r][-1] |
|---|
| 620 | if Atoms.GetColLabelValue(c) in ['x','y','z']: |
|---|
| 621 | ci = colLabels.index('x') |
|---|
| 622 | XYZ = atomData[r][ci:ci+3] |
|---|
| 623 | if None in XYZ: |
|---|
| 624 | XYZ = [0,0,0] |
|---|
| 625 | SScol = colLabels.index('site sym') |
|---|
| 626 | Mulcol = colLabels.index('mult') |
|---|
| 627 | E,SGData = G2spc.SpcGroup(generalData['SGData']['SpGrp']) |
|---|
| 628 | Sytsym,Mult = G2spc.SytSym(XYZ,SGData) |
|---|
| 629 | atomData[r][SScol] = Sytsym |
|---|
| 630 | atomData[r][Mulcol] = Mult |
|---|
| 631 | if atomData[r][colLabels.index('I/A')] == 'A': |
|---|
| 632 | ui = colLabels.index('U11') |
|---|
| 633 | CSI = G2spc.GetCSuinel(Sytsym) |
|---|
| 634 | atomData[r][ui:ui+6] = chkUij(atomData[r][ui:ui+6],Sytsym) |
|---|
| 635 | for i in range(6): |
|---|
| 636 | ci = i+ui |
|---|
| 637 | Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True) |
|---|
| 638 | if CSI[2][i]: |
|---|
| 639 | Atoms.SetCellStyle(r,ci,WHITE,False) |
|---|
| 640 | SetupGeneral() |
|---|
| 641 | elif Atoms.GetColLabelValue(c) == 'I/A': #note use of text color to make it vanish! |
|---|
| 642 | if atomData[r][c] == 'I': |
|---|
| 643 | Uij = atomData[r][c+2:c+8] |
|---|
| 644 | atomData[r][c+1] = (Uij[0]+Uij[1]+Uij[2])/3.0 |
|---|
| 645 | Atoms.SetCellStyle(r,c+1,WHITE,False) |
|---|
| 646 | Atoms.SetCellTextColour(r,c+1,BLACK) |
|---|
| 647 | for i in range(6): |
|---|
| 648 | ci = i+colLabels.index('U11') |
|---|
| 649 | Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True) |
|---|
| 650 | Atoms.SetCellTextColour(r,ci,VERY_LIGHT_GREY) |
|---|
| 651 | atomData[r][ci] = 0.0 |
|---|
| 652 | else: |
|---|
| 653 | value = atomData[r][c+1] |
|---|
| 654 | CSI = G2spc.GetCSuinel(atomData[r][colLabels.index('site sym')]) |
|---|
| 655 | atomData[r][c+1] = 0.0 |
|---|
| 656 | Atoms.SetCellStyle(r,c+1,VERY_LIGHT_GREY,True) |
|---|
| 657 | Atoms.SetCellTextColour(r,c+1,VERY_LIGHT_GREY) |
|---|
| 658 | for i in range(6): |
|---|
| 659 | ci = i+colLabels.index('U11') |
|---|
| 660 | atomData[r][ci] = value*CSI[3][i] |
|---|
| 661 | Atoms.SetCellStyle(r,ci,VERY_LIGHT_GREY,True) |
|---|
| 662 | Atoms.SetCellTextColour(r,ci,BLACK) |
|---|
| 663 | if CSI[2][i]: |
|---|
| 664 | Atoms.SetCellStyle(r,ci,WHITE,False) |
|---|
| 665 | elif Atoms.GetColLabelValue(c) in ['U11','U22','U33','U12','U13','U23']: |
|---|
| 666 | value = atomData[r][c] |
|---|
| 667 | CSI = G2spc.GetCSuinel(atomData[r][colLabels.index('site sym')]) |
|---|
| 668 | iUij = CSI[0][c-colLabels.index('U11')] |
|---|
| 669 | for i in range(6): |
|---|
| 670 | if iUij == CSI[0][i]: |
|---|
| 671 | atomData[r][i+colLabels.index('U11')] = value*CSI[1][i] |
|---|
| 672 | if 'Atoms' in data['Drawing']: |
|---|
| 673 | DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID) |
|---|
| 674 | FindBonds() |
|---|
| 675 | |
|---|
| 676 | def AtomTypeSelect(event): |
|---|
| 677 | r,c = event.GetRow(),event.GetCol() |
|---|
| 678 | if Atoms.GetColLabelValue(c) == 'Type': |
|---|
| 679 | PE = G2elem.PickElement(self) |
|---|
| 680 | if PE.ShowModal() == wx.ID_OK: |
|---|
| 681 | atomData[r][c] = PE.Elem.strip() |
|---|
| 682 | name = atomData[r][c] |
|---|
| 683 | if len(name) in [2,4]: |
|---|
| 684 | atomData[r][c-1] = name[:2]+'(%d)'%(r+1) |
|---|
| 685 | else: |
|---|
| 686 | atomData[r][c-1] = name[:1]+'(%d)'%(r+1) |
|---|
| 687 | PE.Destroy() |
|---|
| 688 | SetupGeneral() |
|---|
| 689 | FillAtomsGrid() |
|---|
| 690 | value = Atoms.GetCellValue(r,c) |
|---|
| 691 | atomData[r][c] = value |
|---|
| 692 | ID = atomData[r][-1] |
|---|
| 693 | if 'Atoms' in data['Drawing']: |
|---|
| 694 | DrawAtomsReplaceByID(data['Drawing'],atomData[r],ID) |
|---|
| 695 | else: |
|---|
| 696 | event.Skip() |
|---|
| 697 | |
|---|
| 698 | def RowSelect(event): |
|---|
| 699 | r,c = event.GetRow(),event.GetCol() |
|---|
| 700 | if r < 0 and c < 0: |
|---|
| 701 | if Atoms.IsSelection(): |
|---|
| 702 | Atoms.ClearSelection() |
|---|
| 703 | elif c < 0: #only row clicks |
|---|
| 704 | if event.ControlDown(): |
|---|
| 705 | if r in Atoms.GetSelectedRows(): |
|---|
| 706 | Atoms.DeselectRow(r) |
|---|
| 707 | else: |
|---|
| 708 | Atoms.SelectRow(r,True) |
|---|
| 709 | elif event.ShiftDown(): |
|---|
| 710 | for row in range(r+1): |
|---|
| 711 | Atoms.SelectRow(row,True) |
|---|
| 712 | else: |
|---|
| 713 | Atoms.ClearSelection() |
|---|
| 714 | Atoms.SelectRow(r,True) |
|---|
| 715 | |
|---|
| 716 | def ChangeSelection(event): |
|---|
| 717 | r,c = event.GetRow(),event.GetCol() |
|---|
| 718 | if r < 0 and c < 0: |
|---|
| 719 | Atoms.ClearSelection() |
|---|
| 720 | if c < 0: |
|---|
| 721 | if r in Atoms.GetSelectedRows(): |
|---|
| 722 | Atoms.DeselectRow(r) |
|---|
| 723 | else: |
|---|
| 724 | Atoms.SelectRow(r,True) |
|---|
| 725 | if r < 0: |
|---|
| 726 | if c in Atoms.GetSelectedCols(): |
|---|
| 727 | Atoms.DeselectCol(c) |
|---|
| 728 | else: |
|---|
| 729 | Atoms.SelectCol(c,True) |
|---|
| 730 | |
|---|
| 731 | table = [] |
|---|
| 732 | rowLabels = [] |
|---|
| 733 | for i,atom in enumerate(atomData): |
|---|
| 734 | table.append(atom) |
|---|
| 735 | rowLabels.append(str(i+1)) |
|---|
| 736 | atomTable = G2gd.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types) |
|---|
| 737 | Atoms.SetTable(atomTable, True) |
|---|
| 738 | Atoms.Bind(wg.EVT_GRID_CELL_CHANGE, ChangeAtomCell) |
|---|
| 739 | Atoms.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, AtomTypeSelect) |
|---|
| 740 | Atoms.Bind(wg.EVT_GRID_LABEL_LEFT_DCLICK, RefreshAtomGrid) |
|---|
| 741 | Atoms.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, RowSelect) |
|---|
| 742 | Atoms.Bind(wg.EVT_GRID_LABEL_RIGHT_CLICK, ChangeSelection) |
|---|
| 743 | Atoms.SetMargins(0,0) |
|---|
| 744 | Atoms.AutoSizeColumns(False) |
|---|
| 745 | colType = colLabels.index('Type') |
|---|
| 746 | colSS = colLabels.index('site sym') |
|---|
| 747 | colIA = colLabels.index('I/A') |
|---|
| 748 | colU11 = colLabels.index('U11') |
|---|
| 749 | colUiso = colLabels.index('Uiso') |
|---|
| 750 | for i in range(colU11-1,colU11+6): |
|---|
| 751 | Atoms.SetColSize(i,50) |
|---|
| 752 | for row in range(Atoms.GetNumberRows()): |
|---|
| 753 | Atoms.SetReadOnly(row,colType,True) |
|---|
| 754 | Atoms.SetReadOnly(row,colSS,True) #site sym |
|---|
| 755 | Atoms.SetReadOnly(row,colSS+1,True) #Mult |
|---|
| 756 | if Atoms.GetCellValue(row,colIA) == 'A': |
|---|
| 757 | CSI = G2spc.GetCSuinel(atomData[row][colLabels.index('site sym')]) |
|---|
| 758 | Atoms.SetCellStyle(row,colUiso,VERY_LIGHT_GREY,True) |
|---|
| 759 | Atoms.SetCellTextColour(row,colUiso,VERY_LIGHT_GREY) |
|---|
| 760 | for i in range(6): |
|---|
| 761 | ci = colU11+i |
|---|
| 762 | Atoms.SetCellTextColour(row,ci,BLACK) |
|---|
| 763 | Atoms.SetCellStyle(row,ci,VERY_LIGHT_GREY,True) |
|---|
| 764 | if CSI[2][i]: |
|---|
| 765 | Atoms.SetCellStyle(row,ci,WHITE,False) |
|---|
| 766 | else: |
|---|
| 767 | Atoms.SetCellStyle(row,colUiso,WHITE,False) |
|---|
| 768 | Atoms.SetCellTextColour(row,colUiso,BLACK) |
|---|
| 769 | for i in range(6): |
|---|
| 770 | ci = colU11+i |
|---|
| 771 | Atoms.SetCellStyle(row,ci,VERY_LIGHT_GREY,True) |
|---|
| 772 | Atoms.SetCellTextColour(row,ci,VERY_LIGHT_GREY) |
|---|
| 773 | |
|---|
| 774 | def OnAtomAdd(event): |
|---|
| 775 | AtomAdd(0,0,0) |
|---|
| 776 | FillAtomsGrid() |
|---|
| 777 | event.StopPropagation() |
|---|
| 778 | |
|---|
| 779 | def OnAtomTestAdd(event): |
|---|
| 780 | try: |
|---|
| 781 | drawData = data['Drawing'] |
|---|
| 782 | x,y,z = drawData['testPos'][0] |
|---|
| 783 | AtomAdd(x,y,z) |
|---|
| 784 | except: |
|---|
| 785 | AtomAdd(0,0,0) |
|---|
| 786 | FillAtomsGrid() |
|---|
| 787 | event.StopPropagation() |
|---|
| 788 | |
|---|
| 789 | def AtomAdd(x,y,z): |
|---|
| 790 | atomData = data['Atoms'] |
|---|
| 791 | generalData = data['General'] |
|---|
| 792 | Ncol = Atoms.GetNumberCols() |
|---|
| 793 | atId = ran.randint(0,sys.maxint) |
|---|
| 794 | E,SGData = G2spc.SpcGroup(generalData['SGData']['SpGrp']) |
|---|
| 795 | Sytsym,Mult = G2spc.SytSym([x,y,z],SGData) |
|---|
| 796 | if generalData['Type'] == 'macromolecular': |
|---|
| 797 | atomData.append([0,'UNK','','UNK','H','',x,y,z,1,Sytsym,Mult,'I',0.10,0,0,0,0,0,0,atId]) |
|---|
| 798 | elif generalData['Type'] == 'nuclear': |
|---|
| 799 | atomData.append(['UNK','H','',x,y,z,1,Sytsym,Mult,'I',0.01,0,0,0,0,0,0,atId]) |
|---|
| 800 | elif generalData['Type'] == 'magnetic': |
|---|
| 801 | atomData.append(['UNK','H','',x,y,z,1,Sytsym,Mult,0,'I',0.01,0,0,0,0,0,0,0,0,0,atId]) |
|---|
| 802 | SetupGeneral() |
|---|
| 803 | if 'Atoms' in data['Drawing']: |
|---|
| 804 | DrawAtomAdd(data['Drawing'],atomData[-1]) |
|---|
| 805 | G2plt.PlotStructure(self,data) |
|---|
| 806 | |
|---|
| 807 | def OnAtomInsert(event): |
|---|
| 808 | AtomInsert(0,0,0) |
|---|
| 809 | FillAtomsGrid() |
|---|
| 810 | event.StopPropagation() |
|---|
| 811 | |
|---|
| 812 | def OnAtomTestInsert(event): |
|---|
| 813 | if 'Drawing' in data: |
|---|
| 814 | drawData = data['Drawing'] |
|---|
| 815 | x,y,z = drawData['testPos'][0] |
|---|
| 816 | AtomAdd(x,y,z) |
|---|
| 817 | FillAtomsGrid() |
|---|
| 818 | event.StopPropagation() |
|---|
| 819 | |
|---|
| 820 | def AtomInsert(x,y,z): |
|---|
| 821 | indx = Atoms.GetSelectedRows() |
|---|
| 822 | if indx: |
|---|
| 823 | indx = indx[0] |
|---|
| 824 | atomData = data['Atoms'] |
|---|
| 825 | generalData = data['General'] |
|---|
| 826 | Ncol = Atoms.GetNumberCols() |
|---|
| 827 | E,SGData = G2spc.SpcGroup(generalData['SGData']['SpGrp']) |
|---|
| 828 | Sytsym,Mult = G2spc.SytSym([0,0,0],SGData) |
|---|
| 829 | atId = ran.randint(0,sys.maxint) |
|---|
| 830 | if generalData['Type'] == 'macromolecular': |
|---|
| 831 | atomData.insert(indx,[0,'UNK','','UNK','UNK','',x,y,z,1,Sytsym,Mult,'I',0.10,0,0,0,0,0,0,atId]) |
|---|
| 832 | elif generalData['Type'] == 'nuclear': |
|---|
| 833 | atomData.insert(indx,['UNK','UNK','',x,y,z,1,Sytsym,Mult,'I',0.01,0,0,0,0,0,0,atId]) |
|---|
| 834 | elif generalData['Type'] == 'magnetic': |
|---|
| 835 | 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]) |
|---|
| 836 | SetupGeneral() |
|---|
| 837 | |
|---|
| 838 | def AtomDelete(event): |
|---|
| 839 | indx = Atoms.GetSelectedRows() |
|---|
| 840 | IDs = [] |
|---|
| 841 | if indx: |
|---|
| 842 | atomData = data['Atoms'] |
|---|
| 843 | indx.reverse() |
|---|
| 844 | for ind in indx: |
|---|
| 845 | atom = atomData[ind] |
|---|
| 846 | IDs.append(atom[-1]) |
|---|
| 847 | del atomData[ind] |
|---|
| 848 | if 'Atoms' in data['Drawing']: |
|---|
| 849 | DrawAtomsDeleteByIDs(IDs) |
|---|
| 850 | FillAtomsGrid() |
|---|
| 851 | G2plt.PlotStructure(self,data) |
|---|
| 852 | event.StopPropagation() |
|---|
| 853 | |
|---|
| 854 | def AtomRefine(event): |
|---|
| 855 | colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())] |
|---|
| 856 | c = colLabels.index('refine') |
|---|
| 857 | indx = Atoms.GetSelectedRows() |
|---|
| 858 | if indx: |
|---|
| 859 | atomData = data['Atoms'] |
|---|
| 860 | generalData = data['General'] |
|---|
| 861 | Type = generalData['Type'] |
|---|
| 862 | if Type in ['nuclear','macromolecular']: |
|---|
| 863 | choice = ['F - site fraction','X - coordinates','U - thermal parameters'] |
|---|
| 864 | elif Type == 'magnetic': |
|---|
| 865 | choice = ['F - site fraction','X - coordinates','U - thermal parameters','M - magnetic moment'] |
|---|
| 866 | dlg = wx.MultiChoiceDialog(self,'Select','Refinement controls',choice) |
|---|
| 867 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 868 | sel = dlg.GetSelections() |
|---|
| 869 | parms = '' |
|---|
| 870 | for x in sel: |
|---|
| 871 | parms += choice[x][0] |
|---|
| 872 | for r in indx: |
|---|
| 873 | atomData[r][c] = parms |
|---|
| 874 | Atoms.ForceRefresh() |
|---|
| 875 | dlg.Destroy() |
|---|
| 876 | |
|---|
| 877 | def AtomModify(event): #intent to implement global modifications (+,-,*,/, etc.)? |
|---|
| 878 | indx = Atoms.GetSelectedRows() |
|---|
| 879 | if indx: |
|---|
| 880 | atomData = data['Atoms'] |
|---|
| 881 | generalData = data['General'] |
|---|
| 882 | |
|---|
| 883 | def AtomTransform(event): |
|---|
| 884 | indx = Atoms.GetSelectedRows() |
|---|
| 885 | if indx: |
|---|
| 886 | colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())] |
|---|
| 887 | cx = colLabels.index('x') |
|---|
| 888 | cuia = colLabels.index('I/A') |
|---|
| 889 | cuij = colLabels.index('U11') |
|---|
| 890 | css = colLabels.index('site sym') |
|---|
| 891 | atomData = data['Atoms'] |
|---|
| 892 | generalData = data['General'] |
|---|
| 893 | SGData = generalData['SGData'] |
|---|
| 894 | dlg = SymOpDialog(self,SGData,True) |
|---|
| 895 | try: |
|---|
| 896 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 897 | Inv,Cent,Opr,Cell,New = dlg.GetSelection() |
|---|
| 898 | Cell = np.array(Cell) |
|---|
| 899 | cent = SGData['SGCen'][Cent] |
|---|
| 900 | M,T = SGData['SGOps'][Opr] |
|---|
| 901 | for ind in indx: |
|---|
| 902 | XYZ = np.array(atomData[ind][cx:cx+3]) |
|---|
| 903 | XYZ = np.inner(M,XYZ)+T |
|---|
| 904 | if Inv: |
|---|
| 905 | XYZ = -XYZ |
|---|
| 906 | XYZ = XYZ+cent+Cell |
|---|
| 907 | if New: |
|---|
| 908 | atom = copy.copy(atomData[ind]) |
|---|
| 909 | else: |
|---|
| 910 | atom = atomData[ind] |
|---|
| 911 | atom[cx:cx+3] = XYZ |
|---|
| 912 | atom[css:css+2] = G2spc.SytSym(XYZ,SGData) |
|---|
| 913 | if atom[cuia] == 'A': |
|---|
| 914 | Uij = atom[cuij:cuij+6] |
|---|
| 915 | U = G2spc.Uij2U(Uij) |
|---|
| 916 | U = np.inner(np.inner(M,U),M) |
|---|
| 917 | Uij = G2spc.U2Uij(U) |
|---|
| 918 | atom[cuij:cuij+6] = Uij |
|---|
| 919 | if New: |
|---|
| 920 | atomData.append(atom) |
|---|
| 921 | finally: |
|---|
| 922 | dlg.Destroy() |
|---|
| 923 | Atoms.ClearSelection() |
|---|
| 924 | if New: |
|---|
| 925 | FillAtomsGrid() |
|---|
| 926 | else: |
|---|
| 927 | Atoms.ForceRefresh() |
|---|
| 928 | |
|---|
| 929 | #Structure drawing GUI stuff |
|---|
| 930 | |
|---|
| 931 | def SetupDrawingData(): |
|---|
| 932 | generalData = data['General'] |
|---|
| 933 | atomData = data['Atoms'] |
|---|
| 934 | AA3letter = ['ALA','ARG','ASN','ASP','CYS','GLN','GLU','GLY','HIS','ILE', |
|---|
| 935 | 'LEU','LYS','MET','PHE','PRO','SER','THR','TRP','TYR','VAL','MSE','HOH','WAT','UNK'] |
|---|
| 936 | AA1letter = ['A','R','N','D','C','Q','E','G','H','I', |
|---|
| 937 | 'L','K','M','F','P','S','T','W','Y','V','M',' ',' ',' '] |
|---|
| 938 | defaultDrawing = {'viewPoint':[[0.5,0.5,0.5],[]],'showHydrogen':True,'backColor':[0,0,0],'depthFog':False, |
|---|
| 939 | 'Zclip':50.0,'cameraPos':50.,'radiusFactor':0.85, |
|---|
| 940 | 'bondRadius':0.1,'ballScale':0.33,'vdwScale':0.67,'ellipseProb':50,'sizeH':0.50, |
|---|
| 941 | 'unitCellBox':False,'showABC':True,'selectedAtoms':[], |
|---|
| 942 | 'Rotation':[0.0,0.0,0.0,[]],'bondList':{},'testPos':[[-.1,-.1,-.1],[0.0,0.0,0.0],[0,0]]} |
|---|
| 943 | try: |
|---|
| 944 | drawingData = data['Drawing'] |
|---|
| 945 | except KeyError: |
|---|
| 946 | data['Drawing'] = {} |
|---|
| 947 | drawingData = data['Drawing'] |
|---|
| 948 | if not drawingData: #fill with defaults if empty |
|---|
| 949 | drawingData = copy.copy(defaultDrawing) |
|---|
| 950 | drawingData['Atoms'] = [] |
|---|
| 951 | cx,ct,cs = [0,0,0] |
|---|
| 952 | if generalData['Type'] == 'nuclear': |
|---|
| 953 | cx,ct,cs = [2,1,6] #x, type & style |
|---|
| 954 | elif generalData['Type'] == 'macromolecular': |
|---|
| 955 | cx,ct,cs = [5,4,9] #x, type & style |
|---|
| 956 | elif generalData['Type'] == 'magnetic': |
|---|
| 957 | cx,ct,cs = [2,1,6] #x, type & style |
|---|
| 958 | # elif generalData['Type'] == 'modulated': |
|---|
| 959 | # ????? for future |
|---|
| 960 | if not drawingData['Atoms']: |
|---|
| 961 | for atom in atomData: |
|---|
| 962 | DrawAtomAdd(drawingData,atom) |
|---|
| 963 | drawingData['atomPtrs'] = [cx,ct,cs] |
|---|
| 964 | data['Drawing'] = drawingData |
|---|
| 965 | |
|---|
| 966 | def MakeDrawAtom(atom,oldatom=None): |
|---|
| 967 | AA3letter = ['ALA','ARG','ASN','ASP','CYS','GLN','GLU','GLY','HIS','ILE', |
|---|
| 968 | 'LEU','LYS','MET','PHE','PRO','SER','THR','TRP','TYR','VAL','MSE','HOH','WAT','UNK'] |
|---|
| 969 | AA1letter = ['A','R','N','D','C','Q','E','G','H','I', |
|---|
| 970 | 'L','K','M','F','P','S','T','W','Y','V','M',' ',' ',' '] |
|---|
| 971 | generalData = data['General'] |
|---|
| 972 | SGData = generalData['SGData'] |
|---|
| 973 | if generalData['Type'] == 'nuclear': |
|---|
| 974 | if oldatom: |
|---|
| 975 | opr = oldatom[5] |
|---|
| 976 | if atom[9] == 'A': |
|---|
| 977 | X,U = G2spc.ApplyStringOps(opr,SGData,atom[3:6],atom[11:17]) |
|---|
| 978 | atomInfo = [atom[:2]+list(X)+oldatom[5:9]+atom[9:11]+list(U)+oldatom[17:]][0] |
|---|
| 979 | else: |
|---|
| 980 | X = G2spc.ApplyStringOps(opr,SGData,atom[3:6]) |
|---|
| 981 | atomInfo = [atom[:2]+list(X)+oldatom[5:9]+atom[9:]+[oldatom[-1]]][0] |
|---|
| 982 | else: |
|---|
| 983 | atomInfo = [atom[:2]+atom[3:6]+['1',]+['vdW balls',]+ |
|---|
| 984 | ['',]+[[255,255,255],]+atom[9:]+[[],[]]][0] |
|---|
| 985 | ct,cs = [1,8] #type & color |
|---|
| 986 | elif generalData['Type'] == 'macromolecular': |
|---|
| 987 | try: |
|---|
| 988 | oneLetter = AA3letter.index(atom[1]) |
|---|
| 989 | except ValueError: |
|---|
| 990 | oneLetter = -1 |
|---|
| 991 | atomInfo = [[atom[1].strip()+atom[0],]+ |
|---|
| 992 | [AA1letter[oneLetter]+atom[0],]+atom[2:5]+ |
|---|
| 993 | atom[6:9]+['1',]+['sticks',]+['',]+[[255,255,255],]+atom[12:]+[[],[]]][0] |
|---|
| 994 | ct,cs = [4,11] #type & color |
|---|
| 995 | elif generalData['Type'] == 'magnetic': |
|---|
| 996 | if oldatom: |
|---|
| 997 | atomInfo = [atom[:2]+oldatom[3:]][0] |
|---|
| 998 | else: |
|---|
| 999 | atomInfo = [atom[:2]+atom[3:6]+['vdW balls',]+['',]+atom[9:]+[[],[]]][0] |
|---|
| 1000 | ct,cs = [1,8] #type & color |
|---|
| 1001 | # elif generalData['Type'] == 'modulated': |
|---|
| 1002 | # ????? for future |
|---|
| 1003 | atNum = generalData['AtomTypes'].index(atom[ct]) |
|---|
| 1004 | atomInfo[cs] = list(generalData['Color'][atNum]) |
|---|
| 1005 | return atomInfo |
|---|
| 1006 | |
|---|
| 1007 | def DrawAtomAdd(drawingData,atom): |
|---|
| 1008 | drawingData['Atoms'].append(MakeDrawAtom(atom)) |
|---|
| 1009 | |
|---|
| 1010 | def DrawAtomsReplaceByID(drawingData,atom,ID): |
|---|
| 1011 | IDs = [ID,] |
|---|
| 1012 | atomData = drawingData['Atoms'] |
|---|
| 1013 | indx = FindAtomIndexByIDs(atomData,IDs) |
|---|
| 1014 | for ind in indx: |
|---|
| 1015 | atomData[ind] = MakeDrawAtom(atom,atomData[ind]) |
|---|
| 1016 | |
|---|
| 1017 | def UpdateDrawAtoms(): |
|---|
| 1018 | generalData = data['General'] |
|---|
| 1019 | SetupDrawingData() |
|---|
| 1020 | drawingData = data['Drawing'] |
|---|
| 1021 | cx,ct,cs = drawingData['atomPtrs'] |
|---|
| 1022 | atomData = drawingData['Atoms'] |
|---|
| 1023 | Types = [wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING, |
|---|
| 1024 | wg.GRID_VALUE_FLOAT+':10,5',wg.GRID_VALUE_FLOAT+':10,5',wg.GRID_VALUE_FLOAT+':10,5', #x,y,z |
|---|
| 1025 | wg.GRID_VALUE_STRING,wg.GRID_VALUE_CHOICE+": ,lines,vdW balls,sticks,balls & sticks,ellipsoids,polyhedra", |
|---|
| 1026 | wg.GRID_VALUE_CHOICE+": ,type,name,number",wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,] |
|---|
| 1027 | styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids','polyhedra'] |
|---|
| 1028 | labelChoice = [' ','type','name','number'] |
|---|
| 1029 | colLabels = ['Name','Type','x','y','z','Sym Op','Style','Label','Color','I/A'] |
|---|
| 1030 | if generalData['Type'] == 'macromolecular': |
|---|
| 1031 | colLabels = ['Residue','1-letter','Chain'] + colLabels |
|---|
| 1032 | Types = [wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING]+Types |
|---|
| 1033 | Types[8] = wg.GRID_VALUE_CHOICE+": ,lines,vdW balls,sticks,balls & sticks,ellipsoids,backbone,ribbons,schematic" |
|---|
| 1034 | styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids','backbone','ribbons','schematic'] |
|---|
| 1035 | labelChoice = [' ','type','name','number','residue','1-letter','chain'] |
|---|
| 1036 | Types[9] = wg.GRID_VALUE_CHOICE+": ,type,name,number,residue,1-letter,chain" |
|---|
| 1037 | # elif generalData['Type'] == 'modulated': |
|---|
| 1038 | # Types += [] |
|---|
| 1039 | # colLabels += [] |
|---|
| 1040 | |
|---|
| 1041 | def RefreshAtomGrid(event): |
|---|
| 1042 | |
|---|
| 1043 | def SetChoice(name,c,n=0): |
|---|
| 1044 | choice = [] |
|---|
| 1045 | for r in range(len(atomData)): |
|---|
| 1046 | if n: |
|---|
| 1047 | srchStr = str(atomData[r][c][:n]) |
|---|
| 1048 | else: |
|---|
| 1049 | srchStr = str(atomData[r][c]) |
|---|
| 1050 | if srchStr not in choice: |
|---|
| 1051 | if n: |
|---|
| 1052 | choice.append(str(atomData[r][c][:n])) |
|---|
| 1053 | else: |
|---|
| 1054 | choice.append(str(atomData[r][c])) |
|---|
| 1055 | choice.sort() |
|---|
| 1056 | |
|---|
| 1057 | dlg = wx.MultiChoiceDialog(self,'Select',name,choice) |
|---|
| 1058 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1059 | sel = dlg.GetSelections() |
|---|
| 1060 | parms = [] |
|---|
| 1061 | for x in sel: |
|---|
| 1062 | parms.append(choice[x]) |
|---|
| 1063 | noSkip = False |
|---|
| 1064 | drawAtoms.ClearSelection() |
|---|
| 1065 | drawingData['selectedAtoms'] = [] |
|---|
| 1066 | for row in range(len(atomData)): |
|---|
| 1067 | test = atomData[row][c] |
|---|
| 1068 | if n: |
|---|
| 1069 | test = test[:n] |
|---|
| 1070 | if test in parms: |
|---|
| 1071 | drawAtoms.SelectRow(row,True) |
|---|
| 1072 | drawingData['selectedAtoms'].append(row) |
|---|
| 1073 | G2plt.PlotStructure(self,data) |
|---|
| 1074 | dlg.Destroy() |
|---|
| 1075 | |
|---|
| 1076 | r,c = event.GetRow(),event.GetCol() |
|---|
| 1077 | if r < 0 and c < 0: |
|---|
| 1078 | for row in range(drawAtoms.GetNumberRows()): |
|---|
| 1079 | drawingData['selectedAtoms'].append(row) |
|---|
| 1080 | drawAtoms.SelectRow(row,True) |
|---|
| 1081 | elif r < 0: #dclick on col label |
|---|
| 1082 | sel = -1 |
|---|
| 1083 | Parms = False |
|---|
| 1084 | noSkip = True |
|---|
| 1085 | if drawAtoms.GetColLabelValue(c) == 'Style': |
|---|
| 1086 | dlg = wx.SingleChoiceDialog(self,'Select','Atom drawing style',styleChoice) |
|---|
| 1087 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1088 | sel = dlg.GetSelection() |
|---|
| 1089 | parms = styleChoice[sel] |
|---|
| 1090 | for r in range(len(atomData)): |
|---|
| 1091 | atomData[r][c] = parms |
|---|
| 1092 | drawAtoms.SetCellValue(r,c,parms) |
|---|
| 1093 | FindBonds() |
|---|
| 1094 | G2plt.PlotStructure(self,data) |
|---|
| 1095 | dlg.Destroy() |
|---|
| 1096 | elif drawAtoms.GetColLabelValue(c) == 'Label': |
|---|
| 1097 | dlg = wx.SingleChoiceDialog(self,'Select','Atom labelling style',labelChoice) |
|---|
| 1098 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1099 | sel = dlg.GetSelection() |
|---|
| 1100 | parms = labelChoice[sel] |
|---|
| 1101 | for r in range(len(atomData)): |
|---|
| 1102 | atomData[r][c] = parms |
|---|
| 1103 | drawAtoms.SetCellValue(r,c,parms) |
|---|
| 1104 | dlg.Destroy() |
|---|
| 1105 | elif drawAtoms.GetColLabelValue(c) == 'Color': |
|---|
| 1106 | dlg = wx.ColourDialog(self) |
|---|
| 1107 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1108 | color = dlg.GetColourData().GetColour() |
|---|
| 1109 | attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop! |
|---|
| 1110 | attr.SetReadOnly(True) |
|---|
| 1111 | attr.SetBackgroundColour(color) |
|---|
| 1112 | for r in range(len(atomData)): |
|---|
| 1113 | atomData[r][c] = color |
|---|
| 1114 | drawingData['Atoms'][r][c] = color |
|---|
| 1115 | drawAtoms.SetAttr(r,c,attr) |
|---|
| 1116 | UpdateDrawAtoms() |
|---|
| 1117 | dlg.Destroy() |
|---|
| 1118 | elif drawAtoms.GetColLabelValue(c) == 'Residue': |
|---|
| 1119 | SetChoice('Residue',c,3) |
|---|
| 1120 | elif drawAtoms.GetColLabelValue(c) == '1-letter': |
|---|
| 1121 | SetChoice('1-letter',c,1) |
|---|
| 1122 | elif drawAtoms.GetColLabelValue(c) == 'Chain': |
|---|
| 1123 | SetChoice('Chain',c) |
|---|
| 1124 | elif drawAtoms.GetColLabelValue(c) == 'Name': |
|---|
| 1125 | SetChoice('Name',c) |
|---|
| 1126 | elif drawAtoms.GetColLabelValue(c) == 'Sym Op': |
|---|
| 1127 | SetChoice('Name',c) |
|---|
| 1128 | elif drawAtoms.GetColLabelValue(c) == 'Type': |
|---|
| 1129 | SetChoice('Type',c) |
|---|
| 1130 | elif drawAtoms.GetColLabelValue(c) in ['x','y','z','I/A']: |
|---|
| 1131 | drawAtoms.ClearSelection() |
|---|
| 1132 | else: |
|---|
| 1133 | if drawAtoms.GetColLabelValue(c) in ['Style','Label']: |
|---|
| 1134 | atomData[r][c] = drawAtoms.GetCellValue(r,c) |
|---|
| 1135 | FindBonds() |
|---|
| 1136 | elif drawAtoms.GetColLabelValue(c) == 'Color': |
|---|
| 1137 | color = atomData[r][c] |
|---|
| 1138 | colors = wx.ColourData() |
|---|
| 1139 | colors.SetChooseFull(True) |
|---|
| 1140 | colors.SetCustomColour(0,color) |
|---|
| 1141 | colors.SetColour(color) |
|---|
| 1142 | dlg = wx.ColourDialog(self,colors) |
|---|
| 1143 | dlg.GetColourData().SetCustomColour(0,color) |
|---|
| 1144 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1145 | color = dlg.GetColourData().GetColour() |
|---|
| 1146 | attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop! |
|---|
| 1147 | attr.SetReadOnly(True) |
|---|
| 1148 | attr.SetBackgroundColour(color) |
|---|
| 1149 | atomData[r][c] = color |
|---|
| 1150 | drawingData['Atoms'][r][c] = color |
|---|
| 1151 | drawAtoms.SetAttr(i,cs+2,attr) |
|---|
| 1152 | dlg.Destroy() |
|---|
| 1153 | event.StopPropagation() |
|---|
| 1154 | UpdateDrawAtoms() |
|---|
| 1155 | G2plt.PlotStructure(self,data) |
|---|
| 1156 | |
|---|
| 1157 | def RowSelect(event): |
|---|
| 1158 | r,c = event.GetRow(),event.GetCol() |
|---|
| 1159 | if r < 0 and c < 0: |
|---|
| 1160 | if drawAtoms.IsSelection(): |
|---|
| 1161 | drawAtoms.ClearSelection() |
|---|
| 1162 | elif c < 0: #only row clicks |
|---|
| 1163 | if event.ControlDown(): |
|---|
| 1164 | if r in drawAtoms.GetSelectedRows(): |
|---|
| 1165 | drawAtoms.DeselectRow(r) |
|---|
| 1166 | else: |
|---|
| 1167 | drawAtoms.SelectRow(r,True) |
|---|
| 1168 | elif event.ShiftDown(): |
|---|
| 1169 | for row in range(r+1): |
|---|
| 1170 | drawAtoms.SelectRow(row,True) |
|---|
| 1171 | else: |
|---|
| 1172 | drawAtoms.ClearSelection() |
|---|
| 1173 | drawAtoms.SelectRow(r,True) |
|---|
| 1174 | drawingData['selectedAtoms'] = [] |
|---|
| 1175 | drawingData['selectedAtoms'] = drawAtoms.GetSelectedRows() |
|---|
| 1176 | G2plt.PlotStructure(self,data) |
|---|
| 1177 | |
|---|
| 1178 | table = [] |
|---|
| 1179 | rowLabels = [] |
|---|
| 1180 | for i,atom in enumerate(drawingData['Atoms']): |
|---|
| 1181 | table.append(atom[:colLabels.index('I/A')+1]) |
|---|
| 1182 | rowLabels.append(str(i+1)) |
|---|
| 1183 | |
|---|
| 1184 | atomTable = G2gd.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types) |
|---|
| 1185 | drawAtoms.SetTable(atomTable, True) |
|---|
| 1186 | drawAtoms.SetMargins(0,0) |
|---|
| 1187 | drawAtoms.AutoSizeColumns(True) |
|---|
| 1188 | drawAtoms.SetColSize(colLabels.index('Style'),80) |
|---|
| 1189 | drawAtoms.SetColSize(colLabels.index('Color'),50) |
|---|
| 1190 | drawAtoms.Bind(wg.EVT_GRID_CELL_CHANGE, RefreshAtomGrid) |
|---|
| 1191 | drawAtoms.Bind(wg.EVT_GRID_LABEL_LEFT_DCLICK, RefreshAtomGrid) |
|---|
| 1192 | drawAtoms.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, RefreshAtomGrid) |
|---|
| 1193 | drawAtoms.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, RowSelect) |
|---|
| 1194 | for i,atom in enumerate(drawingData['Atoms']): |
|---|
| 1195 | attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop! |
|---|
| 1196 | attr.SetReadOnly(True) |
|---|
| 1197 | attr.SetBackgroundColour(atom[cs+2]) |
|---|
| 1198 | drawAtoms.SetAttr(i,cs+2,attr) |
|---|
| 1199 | drawAtoms.SetCellValue(i,cs+2,'') |
|---|
| 1200 | indx = drawingData['selectedAtoms'] |
|---|
| 1201 | if indx: |
|---|
| 1202 | for r in range(len(atomData)): |
|---|
| 1203 | if r in indx: |
|---|
| 1204 | drawAtoms.SelectRow(r) |
|---|
| 1205 | for c in range(len(colLabels)): |
|---|
| 1206 | attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop! |
|---|
| 1207 | attr.SetReadOnly(True) |
|---|
| 1208 | attr.SetBackgroundColour(VERY_LIGHT_GREY) |
|---|
| 1209 | if colLabels[c] not in ['Style','Label','Color']: |
|---|
| 1210 | drawAtoms.SetColAttr(c,attr) |
|---|
| 1211 | self.dataFrame.setSizePosLeft([600,300]) |
|---|
| 1212 | |
|---|
| 1213 | FindBonds() |
|---|
| 1214 | drawAtoms.ClearSelection() |
|---|
| 1215 | G2plt.PlotStructure(self,data) |
|---|
| 1216 | |
|---|
| 1217 | def DrawAtomStyle(event): |
|---|
| 1218 | indx = drawAtoms.GetSelectedRows() |
|---|
| 1219 | if indx: |
|---|
| 1220 | generalData = data['General'] |
|---|
| 1221 | atomData = data['Drawing']['Atoms'] |
|---|
| 1222 | cx,ct,cs = data['Drawing']['atomPtrs'] |
|---|
| 1223 | styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids','polyhedra'] |
|---|
| 1224 | if generalData['Type'] == 'macromolecular': |
|---|
| 1225 | styleChoice = [' ','lines','vdW balls','sticks','balls & sticks','ellipsoids', |
|---|
| 1226 | 'backbone','ribbons','schematic'] |
|---|
| 1227 | dlg = wx.SingleChoiceDialog(self,'Select','Atom drawing style',styleChoice) |
|---|
| 1228 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1229 | sel = dlg.GetSelection() |
|---|
| 1230 | parms = styleChoice[sel] |
|---|
| 1231 | for r in indx: |
|---|
| 1232 | atomData[r][cs] = parms |
|---|
| 1233 | drawAtoms.SetCellValue(r,cs,parms) |
|---|
| 1234 | dlg.Destroy() |
|---|
| 1235 | FindBonds() |
|---|
| 1236 | drawAtoms.ClearSelection() |
|---|
| 1237 | G2plt.PlotStructure(self,data) |
|---|
| 1238 | |
|---|
| 1239 | def DrawAtomLabel(event): |
|---|
| 1240 | indx = drawAtoms.GetSelectedRows() |
|---|
| 1241 | if indx: |
|---|
| 1242 | generalData = data['General'] |
|---|
| 1243 | atomData = data['Drawing']['Atoms'] |
|---|
| 1244 | cx,ct,cs = data['Drawing']['atomPtrs'] |
|---|
| 1245 | styleChoice = [' ','type','name','number'] |
|---|
| 1246 | if generalData['Type'] == 'macromolecular': |
|---|
| 1247 | styleChoice = [' ','type','name','number','residue','1-letter','chain'] |
|---|
| 1248 | dlg = wx.SingleChoiceDialog(self,'Select','Atom label style',styleChoice) |
|---|
| 1249 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1250 | sel = dlg.GetSelection() |
|---|
| 1251 | parms = styleChoice[sel] |
|---|
| 1252 | for r in indx: |
|---|
| 1253 | atomData[r][cs+1] = parms |
|---|
| 1254 | drawAtoms.SetCellValue(r,cs+1,parms) |
|---|
| 1255 | dlg.Destroy() |
|---|
| 1256 | drawAtoms.ClearSelection() |
|---|
| 1257 | G2plt.PlotStructure(self,data) |
|---|
| 1258 | |
|---|
| 1259 | def DrawAtomColor(event): |
|---|
| 1260 | |
|---|
| 1261 | indx = drawAtoms.GetSelectedRows() |
|---|
| 1262 | if indx: |
|---|
| 1263 | if len(indx) > 1: |
|---|
| 1264 | self.dataFrame.SetStatusText('Select Custom Color, change color, Add to Custom Colors, then OK') |
|---|
| 1265 | else: |
|---|
| 1266 | self.dataFrame.SetStatusText('Change color, Add to Custom Colors, then OK') |
|---|
| 1267 | generalData = data['General'] |
|---|
| 1268 | atomData = data['Drawing']['Atoms'] |
|---|
| 1269 | cx,ct,cs = data['Drawing']['atomPtrs'] |
|---|
| 1270 | atmColors = [] |
|---|
| 1271 | atmTypes = [] |
|---|
| 1272 | for r in indx: |
|---|
| 1273 | if atomData[r][cs+2] not in atmColors: |
|---|
| 1274 | atmColors.append(atomData[r][cs+2]) |
|---|
| 1275 | atmTypes.append(atomData[r][ct]) |
|---|
| 1276 | if len(atmColors) > 16: |
|---|
| 1277 | break |
|---|
| 1278 | colors = wx.ColourData() |
|---|
| 1279 | colors.SetChooseFull(True) |
|---|
| 1280 | for i,color in enumerate(atmColors): |
|---|
| 1281 | colors.SetCustomColour(i,color) |
|---|
| 1282 | dlg = wx.ColourDialog(self,colors) |
|---|
| 1283 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1284 | for i in range(len(atmColors)): |
|---|
| 1285 | atmColors[i] = dlg.GetColourData().GetCustomColour(i) |
|---|
| 1286 | colorDict = dict(zip(atmTypes,atmColors)) |
|---|
| 1287 | for r in indx: |
|---|
| 1288 | color = colorDict[atomData[r][ct]] |
|---|
| 1289 | atomData[r][cs+2] = color |
|---|
| 1290 | attr = wg.GridCellAttr() #needs to be here - gets lost if outside loop! |
|---|
| 1291 | attr.SetBackgroundColour(color) |
|---|
| 1292 | drawAtoms.SetAttr(r,cs+2,attr) |
|---|
| 1293 | data['Drawing']['Atoms'][r][cs+2] = color |
|---|
| 1294 | drawAtoms.ClearSelection() |
|---|
| 1295 | dlg.Destroy() |
|---|
| 1296 | self.dataFrame.SetStatusText('') |
|---|
| 1297 | |
|---|
| 1298 | def ResetAtomColors(event): |
|---|
| 1299 | generalData = data['General'] |
|---|
| 1300 | atomData = data['Drawing']['Atoms'] |
|---|
| 1301 | cx,ct,cs = data['Drawing']['atomPtrs'] |
|---|
| 1302 | for atom in atomData: |
|---|
| 1303 | atNum = generalData['AtomTypes'].index(atom[ct]) |
|---|
| 1304 | atom[cs+2] = list(generalData['Color'][atNum]) |
|---|
| 1305 | UpdateDrawAtoms() |
|---|
| 1306 | drawAtoms.ClearSelection() |
|---|
| 1307 | G2plt.PlotStructure(self,data) |
|---|
| 1308 | |
|---|
| 1309 | def SetViewPoint(event): |
|---|
| 1310 | indx = drawAtoms.GetSelectedRows() |
|---|
| 1311 | if indx: |
|---|
| 1312 | atomData = data['Drawing']['Atoms'] |
|---|
| 1313 | cx = data['Drawing']['atomPtrs'][0] |
|---|
| 1314 | data['Drawing']['viewPoint'] = [atomData[indx[0]][cx:cx+3],[indx[0],0]] |
|---|
| 1315 | drawAtoms.ClearSelection() #do I really want to do this? |
|---|
| 1316 | G2plt.PlotStructure(self,data) |
|---|
| 1317 | |
|---|
| 1318 | def noDuplicate(xyz,atomData): #be careful where this is used - it's slow |
|---|
| 1319 | cx = data['Drawing']['atomPtrs'][0] |
|---|
| 1320 | if True in [np.allclose(np.array(xyz),np.array(atom[cx:cx+3]),atol=0.0002) for atom in atomData]: |
|---|
| 1321 | return False |
|---|
| 1322 | else: |
|---|
| 1323 | return True |
|---|
| 1324 | |
|---|
| 1325 | def AddSymEquiv(event): |
|---|
| 1326 | indx = drawAtoms.GetSelectedRows() |
|---|
| 1327 | indx.sort() |
|---|
| 1328 | if indx: |
|---|
| 1329 | colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())] |
|---|
| 1330 | cx = colLabels.index('x') |
|---|
| 1331 | cuia = colLabels.index('I/A') |
|---|
| 1332 | cuij = cuia+2 |
|---|
| 1333 | atomData = data['Drawing']['Atoms'] |
|---|
| 1334 | generalData = data['General'] |
|---|
| 1335 | SGData = generalData['SGData'] |
|---|
| 1336 | dlg = SymOpDialog(self,SGData,False) |
|---|
| 1337 | try: |
|---|
| 1338 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1339 | Inv,Cent,Opr,Cell,New = dlg.GetSelection() |
|---|
| 1340 | Cell = np.array(Cell) |
|---|
| 1341 | cent = SGData['SGCen'][Cent] |
|---|
| 1342 | M,T = SGData['SGOps'][Opr] |
|---|
| 1343 | for ind in indx: |
|---|
| 1344 | XYZ = np.array(atomData[ind][cx:cx+3]) |
|---|
| 1345 | XYZ = np.inner(M,XYZ)+T |
|---|
| 1346 | if Inv: |
|---|
| 1347 | XYZ = -XYZ |
|---|
| 1348 | XYZ = XYZ+cent+Cell |
|---|
| 1349 | if noDuplicate(XYZ,atomData): |
|---|
| 1350 | atom = copy.copy(atomData[ind]) |
|---|
| 1351 | atom[cx:cx+3] = XYZ |
|---|
| 1352 | atomOp = atom[cx+3] |
|---|
| 1353 | newOp = str(((Opr+1)+100*Cent)*(1-2*Inv))+'+'+ \ |
|---|
| 1354 | str(int(Cell[0]))+','+str(int(Cell[1]))+','+str(int(Cell[2])) |
|---|
| 1355 | atom[cx+3] = G2spc.StringOpsProd(atomOp,newOp,SGData) |
|---|
| 1356 | if atom[cuia] == 'A': |
|---|
| 1357 | Uij = atom[cuij:cuij+6] |
|---|
| 1358 | U = G2spc.Uij2U(Uij) |
|---|
| 1359 | U = np.inner(np.inner(M,U),M) |
|---|
| 1360 | Uij = G2spc.U2Uij(U) |
|---|
| 1361 | atom[cuij:cuij+6] = Uij |
|---|
| 1362 | atomData.append(atom) |
|---|
| 1363 | finally: |
|---|
| 1364 | dlg.Destroy() |
|---|
| 1365 | UpdateDrawAtoms() |
|---|
| 1366 | drawAtoms.ClearSelection() |
|---|
| 1367 | G2plt.PlotStructure(self,data) |
|---|
| 1368 | |
|---|
| 1369 | def TransformSymEquiv(event): |
|---|
| 1370 | indx = drawAtoms.GetSelectedRows() |
|---|
| 1371 | indx.sort() |
|---|
| 1372 | if indx: |
|---|
| 1373 | atomData = data['Drawing']['Atoms'] |
|---|
| 1374 | colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())] |
|---|
| 1375 | cx = colLabels.index('x') |
|---|
| 1376 | cuia = colLabels.index('I/A') |
|---|
| 1377 | cuij = cuia+2 |
|---|
| 1378 | atomData = data['Drawing']['Atoms'] |
|---|
| 1379 | generalData = data['General'] |
|---|
| 1380 | SGData = generalData['SGData'] |
|---|
| 1381 | dlg = SymOpDialog(self,SGData,False) |
|---|
| 1382 | try: |
|---|
| 1383 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1384 | Inv,Cent,Opr,Cell,New = dlg.GetSelection() |
|---|
| 1385 | Cell = np.array(Cell) |
|---|
| 1386 | cent = SGData['SGCen'][Cent] |
|---|
| 1387 | M,T = SGData['SGOps'][Opr] |
|---|
| 1388 | for ind in indx: |
|---|
| 1389 | XYZ = np.array(atomData[ind][cx:cx+3]) |
|---|
| 1390 | XYZ = np.inner(M,XYZ)+T |
|---|
| 1391 | if Inv: |
|---|
| 1392 | XYZ = -XYZ |
|---|
| 1393 | XYZ = XYZ+cent+Cell |
|---|
| 1394 | atom = atomData[ind] |
|---|
| 1395 | atom[cx:cx+3] = XYZ |
|---|
| 1396 | atomOp = atom[cx+3] |
|---|
| 1397 | newOp = str(((Opr+1)+100*Cent)*(1-2*Inv))+'+'+ \ |
|---|
| 1398 | str(int(Cell[0]))+','+str(int(Cell[1]))+','+str(int(Cell[2])) |
|---|
| 1399 | atom[cx+3] = G2spc.StringOpsProd(atomOp,newOp,SGData) |
|---|
| 1400 | if atom[cuia] == 'A': |
|---|
| 1401 | Uij = atom[cuij:cuij+6] |
|---|
| 1402 | U = G2spc.Uij2U(Uij) |
|---|
| 1403 | U = np.inner(np.inner(M,U),M) |
|---|
| 1404 | Uij = G2spc.U2Uij(U) |
|---|
| 1405 | atom[cuij:cuij+6] = Uij |
|---|
| 1406 | data['Drawing']['Atoms'] = atomData |
|---|
| 1407 | finally: |
|---|
| 1408 | dlg.Destroy() |
|---|
| 1409 | UpdateDrawAtoms() |
|---|
| 1410 | drawAtoms.ClearSelection() |
|---|
| 1411 | G2plt.PlotStructure(self,data) |
|---|
| 1412 | |
|---|
| 1413 | def FillCoordSphere(event): |
|---|
| 1414 | generalData = data['General'] |
|---|
| 1415 | Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7]) |
|---|
| 1416 | radii = generalData['BondRadii'] |
|---|
| 1417 | atomTypes = generalData['AtomTypes'] |
|---|
| 1418 | try: |
|---|
| 1419 | indH = atomTypes.index('H') |
|---|
| 1420 | radii[indH] = 0.5 |
|---|
| 1421 | except: |
|---|
| 1422 | pass |
|---|
| 1423 | indx = drawAtoms.GetSelectedRows() |
|---|
| 1424 | if indx: |
|---|
| 1425 | indx.sort() |
|---|
| 1426 | atomData = data['Drawing']['Atoms'] |
|---|
| 1427 | numAtoms = len(atomData) |
|---|
| 1428 | cx,ct,cs = data['Drawing']['atomPtrs'] |
|---|
| 1429 | generalData = data['General'] |
|---|
| 1430 | SGData = generalData['SGData'] |
|---|
| 1431 | cellArray = G2lat.CellBlock(1) |
|---|
| 1432 | for ind in indx: |
|---|
| 1433 | atomA = atomData[ind] |
|---|
| 1434 | xyzA = np.array(atomA[cx:cx+3]) |
|---|
| 1435 | indA = atomTypes.index(atomA[ct]) |
|---|
| 1436 | for atomB in atomData[:numAtoms]: |
|---|
| 1437 | indB = atomTypes.index(atomB[ct]) |
|---|
| 1438 | sumR = radii[indA]+radii[indB] |
|---|
| 1439 | xyzB = np.array(atomB[cx:cx+3]) |
|---|
| 1440 | for xyz in cellArray+xyzB: |
|---|
| 1441 | dist = np.sqrt(np.sum(np.inner(Amat,xyz-xyzA)**2)) |
|---|
| 1442 | if 0 < dist <= data['Drawing']['radiusFactor']*sumR: |
|---|
| 1443 | if noDuplicate(xyz,atomData): |
|---|
| 1444 | oprB = atomB[cx+3] |
|---|
| 1445 | C = xyz-xyzB |
|---|
| 1446 | newOp = '1+'+str(int(round(C[0])))+','+str(int(round(C[1])))+','+str(int(round(C[2]))) |
|---|
| 1447 | newAtom = atomB[:] |
|---|
| 1448 | newAtom[cx:cx+3] = xyz |
|---|
| 1449 | newAtom[cx+3] = G2spc.StringOpsProd(oprB,newOp,SGData) |
|---|
| 1450 | atomData.append(newAtom) |
|---|
| 1451 | data['Drawing']['Atoms'] = atomData |
|---|
| 1452 | UpdateDrawAtoms() |
|---|
| 1453 | drawAtoms.ClearSelection() |
|---|
| 1454 | G2plt.PlotStructure(self,data) |
|---|
| 1455 | |
|---|
| 1456 | def FillUnitCell(event): |
|---|
| 1457 | indx = drawAtoms.GetSelectedRows() |
|---|
| 1458 | indx.sort() |
|---|
| 1459 | if indx: |
|---|
| 1460 | atomData = data['Drawing']['Atoms'] |
|---|
| 1461 | colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())] |
|---|
| 1462 | cx = colLabels.index('x') |
|---|
| 1463 | cuia = colLabels.index('I/A') |
|---|
| 1464 | cuij = cuia+2 |
|---|
| 1465 | generalData = data['General'] |
|---|
| 1466 | SGData = generalData['SGData'] |
|---|
| 1467 | for ind in indx: |
|---|
| 1468 | atom = atomData[ind] |
|---|
| 1469 | XYZ = np.array(atom[cx:cx+3]) |
|---|
| 1470 | if atom[cuia] == 'A': |
|---|
| 1471 | Uij = atom[cuij:cuij+6] |
|---|
| 1472 | result = G2spc.GenAtom(XYZ,SGData,False,Uij) |
|---|
| 1473 | for item in result: |
|---|
| 1474 | atom = copy.copy(atomData[ind]) |
|---|
| 1475 | atom[cx:cx+3] = item[0] |
|---|
| 1476 | atom[cx+3] = str(item[2])+'+' \ |
|---|
| 1477 | +str(item[3][0])+','+str(item[3][1])+','+str(item[3][2]) |
|---|
| 1478 | atom[cuij:cuij+6] = item[1] |
|---|
| 1479 | Opp = G2spc.Opposite(item[0]) |
|---|
| 1480 | for xyz in Opp: |
|---|
| 1481 | if noDuplicate(xyz,atomData): |
|---|
| 1482 | cell = np.asarray(np.rint(xyz-atom[cx:cx+3]),dtype=np.int32) |
|---|
| 1483 | cell = '1'+'+'+ \ |
|---|
| 1484 | str(cell[0])+','+str(cell[1])+','+str(cell[2]) |
|---|
| 1485 | atom[cx:cx+3] = xyz |
|---|
| 1486 | atom[cx+3] = G2spc.StringOpsProd(cell,atom[cx+3],SGData) |
|---|
| 1487 | atomData.append(atom[:]) |
|---|
| 1488 | else: |
|---|
| 1489 | result = G2spc.GenAtom(XYZ,SGData,False) |
|---|
| 1490 | for item in result: |
|---|
| 1491 | atom = copy.copy(atomData[ind]) |
|---|
| 1492 | atom[cx:cx+3] = item[0] |
|---|
| 1493 | atom[cx+3] = str(item[1])+'+' \ |
|---|
| 1494 | +str(item[2][0])+','+str(item[2][1])+','+str(item[2][2]) |
|---|
| 1495 | Opp = G2spc.Opposite(item[0]) |
|---|
| 1496 | for xyz in Opp: |
|---|
| 1497 | if noDuplicate(xyz,atomData): |
|---|
| 1498 | cell = np.asarray(np.rint(xyz-atom[cx:cx+3]),dtype=np.int32) |
|---|
| 1499 | cell = '1'+'+'+ \ |
|---|
| 1500 | str(cell[0])+','+str(cell[1])+','+str(cell[2]) |
|---|
| 1501 | atom[cx:cx+3] = xyz |
|---|
| 1502 | atom[cx+3] = G2spc.StringOpsProd(cell,atom[cx+3],SGData) |
|---|
| 1503 | atomData.append(atom[:]) |
|---|
| 1504 | data['Drawing']['Atoms'] = atomData |
|---|
| 1505 | UpdateDrawAtoms() |
|---|
| 1506 | drawAtoms.ClearSelection() |
|---|
| 1507 | G2plt.PlotStructure(self,data) |
|---|
| 1508 | |
|---|
| 1509 | def FindBondsToo(): #works but slow for large structures - keep as reference |
|---|
| 1510 | cx,ct,cs = data['Drawing']['atomPtrs'] |
|---|
| 1511 | atomData = data['Drawing']['Atoms'] |
|---|
| 1512 | generalData = data['General'] |
|---|
| 1513 | Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7]) |
|---|
| 1514 | radii = generalData['BondRadii'] |
|---|
| 1515 | atomTypes = generalData['AtomTypes'] |
|---|
| 1516 | try: |
|---|
| 1517 | indH = atomTypes.index('H') |
|---|
| 1518 | radii[indH] = 0.5 |
|---|
| 1519 | except: |
|---|
| 1520 | pass |
|---|
| 1521 | for atom in atomData: |
|---|
| 1522 | atom[-1] = [] |
|---|
| 1523 | Atoms = [] |
|---|
| 1524 | for i,atom in enumerate(atomData): |
|---|
| 1525 | Atoms.append([i,np.array(atom[cx:cx+3]),atom[cs],radii[atomTypes.index(atom[ct])]]) |
|---|
| 1526 | for atomA in Atoms: |
|---|
| 1527 | if atomA[2] in ['lines','sticks','ellipsoids','balls & sticks','polyhedra']: |
|---|
| 1528 | for atomB in Atoms: |
|---|
| 1529 | Dx = atomB[1]-atomA[1] |
|---|
| 1530 | DX = np.inner(Amat,Dx) |
|---|
| 1531 | dist = np.sqrt(np.sum(DX**2)) |
|---|
| 1532 | sumR = atomA[3]+atomB[3] |
|---|
| 1533 | if 0.5 < dist <= 0.85*sumR: |
|---|
| 1534 | i = atomA[0] |
|---|
| 1535 | if atomA[2] == 'polyhedra': |
|---|
| 1536 | atomData[i][-1].append(DX) |
|---|
| 1537 | elif atomB[1] != 'polyhedra': |
|---|
| 1538 | j = atomB[0] |
|---|
| 1539 | atomData[i][-1].append(Dx*atomA[3]/sumR) |
|---|
| 1540 | atomData[j][-1].append(-Dx*atomB[3]/sumR) |
|---|
| 1541 | |
|---|
| 1542 | def FindBonds(): #uses numpy & masks - very fast even for proteins! |
|---|
| 1543 | import numpy.ma as ma |
|---|
| 1544 | cx,ct,cs = data['Drawing']['atomPtrs'] |
|---|
| 1545 | hydro = data['Drawing']['showHydrogen'] |
|---|
| 1546 | atomData = data['Drawing']['Atoms'] |
|---|
| 1547 | generalData = data['General'] |
|---|
| 1548 | Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7]) |
|---|
| 1549 | radii = generalData['BondRadii'] |
|---|
| 1550 | atomTypes = generalData['AtomTypes'] |
|---|
| 1551 | try: |
|---|
| 1552 | indH = atomTypes.index('H') |
|---|
| 1553 | radii[indH] = 0.5 |
|---|
| 1554 | except: |
|---|
| 1555 | pass |
|---|
| 1556 | for atom in atomData: |
|---|
| 1557 | atom[-2] = [] #clear out old bonds/polyhedra |
|---|
| 1558 | atom[-1] = [] |
|---|
| 1559 | Indx = range(len(atomData)) |
|---|
| 1560 | Atoms = [] |
|---|
| 1561 | Styles = [] |
|---|
| 1562 | Radii = [] |
|---|
| 1563 | for atom in atomData: |
|---|
| 1564 | Atoms.append(np.array(atom[cx:cx+3])) |
|---|
| 1565 | Styles.append(atom[cs]) |
|---|
| 1566 | try: |
|---|
| 1567 | if not hydro and atom[ct] == 'H': |
|---|
| 1568 | Radii.append(0.0) |
|---|
| 1569 | else: |
|---|
| 1570 | Radii.append(radii[atomTypes.index(atom[ct])]) |
|---|
| 1571 | except ValueError: #changed atom type! |
|---|
| 1572 | Radii.append(0.20) |
|---|
| 1573 | Atoms = np.array(Atoms) |
|---|
| 1574 | Radii = np.array(Radii) |
|---|
| 1575 | IASR = zip(Indx,Atoms,Styles,Radii) |
|---|
| 1576 | for atomA in IASR: |
|---|
| 1577 | if atomA[2] in ['lines','sticks','ellipsoids','balls & sticks','polyhedra']: |
|---|
| 1578 | Dx = Atoms-atomA[1] |
|---|
| 1579 | 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 |
|---|
| 1580 | sumR = atomA[3]+Radii |
|---|
| 1581 | IndB = ma.nonzero(ma.masked_greater(dist-data['Drawing']['radiusFactor']*sumR,0.)) #get indices of bonded atoms |
|---|
| 1582 | i = atomA[0] |
|---|
| 1583 | for j in IndB[0]: |
|---|
| 1584 | if Styles[i] == 'polyhedra': |
|---|
| 1585 | atomData[i][-2].append(np.inner(Amat,Dx[j])) |
|---|
| 1586 | elif Styles[j] != 'polyhedra' and j > i: |
|---|
| 1587 | atomData[i][-2].append(Dx[j]*Radii[i]/sumR[j]) |
|---|
| 1588 | atomData[j][-2].append(-Dx[j]*Radii[j]/sumR[j]) |
|---|
| 1589 | if Styles[i] == 'polyhedra': |
|---|
| 1590 | Bonds = atomData[i][-2] |
|---|
| 1591 | Faces = [] |
|---|
| 1592 | if len(Bonds) > 2: |
|---|
| 1593 | FaceGen = G2lat.uniqueCombinations(Bonds,3) #N.B. this is a generator |
|---|
| 1594 | for face in FaceGen: |
|---|
| 1595 | vol = nl.det(face) |
|---|
| 1596 | if abs(vol) > 1. or len(Bonds) == 3: |
|---|
| 1597 | if vol < 0.: |
|---|
| 1598 | face = [face[0],face[2],face[1]] |
|---|
| 1599 | face = np.array(face) |
|---|
| 1600 | if not np.array([np.array(nl.det(face-bond))+0.0001 < 0 for bond in Bonds]).any(): |
|---|
| 1601 | norm = np.cross(face[1]-face[0],face[2]-face[0]) |
|---|
| 1602 | norm /= np.sqrt(np.sum(norm**2)) |
|---|
| 1603 | Faces.append([face,norm]) |
|---|
| 1604 | atomData[i][-1] = Faces |
|---|
| 1605 | |
|---|
| 1606 | def DrawAtomsDelete(event): |
|---|
| 1607 | indx = drawAtoms.GetSelectedRows() |
|---|
| 1608 | indx.sort() |
|---|
| 1609 | if indx: |
|---|
| 1610 | atomData = data['Drawing']['Atoms'] |
|---|
| 1611 | indx.reverse() |
|---|
| 1612 | for ind in indx: |
|---|
| 1613 | del atomData[ind] |
|---|
| 1614 | UpdateDrawAtoms() |
|---|
| 1615 | drawAtoms.ClearSelection() |
|---|
| 1616 | G2plt.PlotStructure(self,data) |
|---|
| 1617 | event.StopPropagation() |
|---|
| 1618 | |
|---|
| 1619 | def OnReloadDrawAtoms(event): |
|---|
| 1620 | data['Drawing']['Atoms'] = [] |
|---|
| 1621 | UpdateDrawAtoms() |
|---|
| 1622 | drawAtoms.ClearSelection() |
|---|
| 1623 | G2plt.PlotStructure(self,data) |
|---|
| 1624 | event.StopPropagation() |
|---|
| 1625 | |
|---|
| 1626 | def FindAtomIndexByIDs(atomData,IDs): |
|---|
| 1627 | indx = [] |
|---|
| 1628 | for i,atom in enumerate(atomData): |
|---|
| 1629 | if atom[-2] in IDs: |
|---|
| 1630 | indx.append(i) |
|---|
| 1631 | return indx |
|---|
| 1632 | |
|---|
| 1633 | def DrawAtomsDeleteByIDs(IDs): |
|---|
| 1634 | atomData = data['Drawing']['Atoms'] |
|---|
| 1635 | indx = FindAtomIndexByIDs(atomData,IDs) |
|---|
| 1636 | indx.reverse() |
|---|
| 1637 | for ind in indx: |
|---|
| 1638 | del atomData[ind] |
|---|
| 1639 | |
|---|
| 1640 | def ChangeDrawAtomsByIDs(colName,IDs,value): |
|---|
| 1641 | atomData = data['Drawing']['Atoms'] |
|---|
| 1642 | cx,ct,cs = data['Drawing']['atomPtrs'] |
|---|
| 1643 | if colName == 'Name': |
|---|
| 1644 | col = ct-1 |
|---|
| 1645 | elif colName == 'Type': |
|---|
| 1646 | col = ct |
|---|
| 1647 | elif colName == 'I/A': |
|---|
| 1648 | col = cs |
|---|
| 1649 | indx = FindAtomIndexByIDs(atomData,IDs) |
|---|
| 1650 | for ind in indx: |
|---|
| 1651 | atomData[ind][col] = value |
|---|
| 1652 | |
|---|
| 1653 | def UpdateDrawOptions(): |
|---|
| 1654 | import copy |
|---|
| 1655 | import wx.lib.colourselect as wcs |
|---|
| 1656 | generalData = data['General'] |
|---|
| 1657 | SetupDrawingData() |
|---|
| 1658 | drawingData = data['Drawing'] |
|---|
| 1659 | if generalData['Type'] == 'nuclear': |
|---|
| 1660 | pickChoice = ['Atoms','Bonds','Torsions','Planes'] |
|---|
| 1661 | elif generalData['Type'] == 'macromolecular': |
|---|
| 1662 | pickChoice = ['Atoms','Residues','Chains','Bonds','Torsions','Planes','phi/psi'] |
|---|
| 1663 | |
|---|
| 1664 | def OnZclip(event): |
|---|
| 1665 | drawingData['Zclip'] = Zclip.GetValue() |
|---|
| 1666 | ZclipTxt.SetLabel('Z clipping: '+'%.2fA'%(drawingData['Zclip']*drawingData['cameraPos']/100.)) |
|---|
| 1667 | G2plt.PlotStructure(self,data) |
|---|
| 1668 | |
|---|
| 1669 | def OnCameraPos(event): |
|---|
| 1670 | drawingData['cameraPos'] = cameraPos.GetValue() |
|---|
| 1671 | cameraPosTxt.SetLabel('Camera Distance: '+'%.2f'%(drawingData['cameraPos'])) |
|---|
| 1672 | ZclipTxt.SetLabel('Z clipping: '+'%.2fA'%(drawingData['Zclip']*drawingData['cameraPos']/100.)) |
|---|
| 1673 | G2plt.PlotStructure(self,data) |
|---|
| 1674 | |
|---|
| 1675 | def OnBackColor(event): |
|---|
| 1676 | drawingData['backColor'] = event.GetValue() |
|---|
| 1677 | G2plt.PlotStructure(self,data) |
|---|
| 1678 | |
|---|
| 1679 | def OnBallScale(event): |
|---|
| 1680 | drawingData['ballScale'] = ballScale.GetValue()/100. |
|---|
| 1681 | ballScaleTxt.SetLabel('Ball scale: '+'%.2f'%(drawingData['ballScale'])) |
|---|
| 1682 | G2plt.PlotStructure(self,data) |
|---|
| 1683 | |
|---|
| 1684 | def OnVdWScale(event): |
|---|
| 1685 | drawingData['vdwScale'] = vdwScale.GetValue()/100. |
|---|
| 1686 | vdwScaleTxt.SetLabel('van der Waals scale: '+'%.2f'%(drawingData['vdwScale'])) |
|---|
| 1687 | G2plt.PlotStructure(self,data) |
|---|
| 1688 | |
|---|
| 1689 | def OnEllipseProb(event): |
|---|
| 1690 | drawingData['ellipseProb'] = ellipseProb.GetValue() |
|---|
| 1691 | ellipseProbTxt.SetLabel('Ellipsoid probability: '+'%d%%'%(drawingData['ellipseProb'])) |
|---|
| 1692 | G2plt.PlotStructure(self,data) |
|---|
| 1693 | |
|---|
| 1694 | def OnBondRadius(event): |
|---|
| 1695 | drawingData['bondRadius'] = bondRadius.GetValue()/100. |
|---|
| 1696 | bondRadiusTxt.SetLabel('Bond radius, A: '+'%.2f'%(drawingData['bondRadius'])) |
|---|
| 1697 | G2plt.PlotStructure(self,data) |
|---|
| 1698 | |
|---|
| 1699 | def OnShowABC(event): |
|---|
| 1700 | drawingData['showABC'] = showABC.GetValue() |
|---|
| 1701 | G2plt.PlotStructure(self,data) |
|---|
| 1702 | |
|---|
| 1703 | def OnShowUnitCell(event): |
|---|
| 1704 | drawingData['unitCellBox'] = unitCellBox.GetValue() |
|---|
| 1705 | G2plt.PlotStructure(self,data) |
|---|
| 1706 | |
|---|
| 1707 | def OnShowHyd(event): |
|---|
| 1708 | drawingData['showHydrogen'] = showHydrogen.GetValue() |
|---|
| 1709 | FindBonds() |
|---|
| 1710 | G2plt.PlotStructure(self,data) |
|---|
| 1711 | |
|---|
| 1712 | def OnSizeHatoms(event): |
|---|
| 1713 | try: |
|---|
| 1714 | value = max(0.1,min(1.2,float(sizeH.GetValue()))) |
|---|
| 1715 | except ValueError: |
|---|
| 1716 | value = 0.5 |
|---|
| 1717 | drawingData['sizeH'] = value |
|---|
| 1718 | sizeH.SetValue("%.2f"%(value)) |
|---|
| 1719 | G2plt.PlotStructure(self,data) |
|---|
| 1720 | |
|---|
| 1721 | def OnRadFactor(event): |
|---|
| 1722 | try: |
|---|
| 1723 | value = max(0.1,min(1.2,float(radFactor.GetValue()))) |
|---|
| 1724 | except ValueError: |
|---|
| 1725 | value = 0.85 |
|---|
| 1726 | drawingData['radiusFactor'] = value |
|---|
| 1727 | radFactor.SetValue("%.2f"%(value)) |
|---|
| 1728 | FindBonds() |
|---|
| 1729 | G2plt.PlotStructure(self,data) |
|---|
| 1730 | |
|---|
| 1731 | |
|---|
| 1732 | |
|---|
| 1733 | |
|---|
| 1734 | dataDisplay = wx.Panel(drawOptions) |
|---|
| 1735 | mainSizer = wx.BoxSizer(wx.VERTICAL) |
|---|
| 1736 | mainSizer.Add((5,5),0) |
|---|
| 1737 | mainSizer.Add(wx.StaticText(dataDisplay,-1,'Drawing controls:'),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1738 | mainSizer.Add((5,5),0) |
|---|
| 1739 | |
|---|
| 1740 | slopSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 1741 | slideSizer = wx.FlexGridSizer(6,2) |
|---|
| 1742 | slideSizer.AddGrowableCol(1,1) |
|---|
| 1743 | |
|---|
| 1744 | cameraPosTxt = wx.StaticText(dataDisplay,-1, |
|---|
| 1745 | 'Camera Distance: '+'%.2f'%(drawingData['cameraPos']),name='cameraPos') |
|---|
| 1746 | slideSizer.Add(cameraPosTxt,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1747 | cameraPos = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=drawingData['cameraPos'],name='cameraSlider') |
|---|
| 1748 | cameraPos.SetRange(10,500) |
|---|
| 1749 | cameraPos.Bind(wx.EVT_SLIDER, OnCameraPos) |
|---|
| 1750 | slideSizer.Add(cameraPos,1,wx.EXPAND|wx.RIGHT) |
|---|
| 1751 | |
|---|
| 1752 | ZclipTxt = wx.StaticText(dataDisplay,-1,'Z clipping: '+'%.2fA'%(drawingData['Zclip']*drawingData['cameraPos']/100.)) |
|---|
| 1753 | slideSizer.Add(ZclipTxt,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1754 | Zclip = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=drawingData['Zclip']) |
|---|
| 1755 | Zclip.SetRange(1,99) |
|---|
| 1756 | Zclip.Bind(wx.EVT_SLIDER, OnZclip) |
|---|
| 1757 | slideSizer.Add(Zclip,1,wx.EXPAND|wx.RIGHT) |
|---|
| 1758 | |
|---|
| 1759 | vdwScaleTxt = wx.StaticText(dataDisplay,-1,'van der Waals scale: '+'%.2f'%(drawingData['vdwScale'])) |
|---|
| 1760 | slideSizer.Add(vdwScaleTxt,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1761 | vdwScale = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=int(100*drawingData['vdwScale'])) |
|---|
| 1762 | vdwScale.Bind(wx.EVT_SLIDER, OnVdWScale) |
|---|
| 1763 | slideSizer.Add(vdwScale,1,wx.EXPAND|wx.RIGHT) |
|---|
| 1764 | |
|---|
| 1765 | ellipseProbTxt = wx.StaticText(dataDisplay,-1,'Ellipsoid probability: '+'%d%%'%(drawingData['ellipseProb'])) |
|---|
| 1766 | slideSizer.Add(ellipseProbTxt,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1767 | ellipseProb = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=drawingData['ellipseProb']) |
|---|
| 1768 | ellipseProb.SetRange(1,99) |
|---|
| 1769 | ellipseProb.Bind(wx.EVT_SLIDER, OnEllipseProb) |
|---|
| 1770 | slideSizer.Add(ellipseProb,1,wx.EXPAND|wx.RIGHT) |
|---|
| 1771 | |
|---|
| 1772 | ballScaleTxt = wx.StaticText(dataDisplay,-1,'Ball scale: '+'%.2f'%(drawingData['ballScale'])) |
|---|
| 1773 | slideSizer.Add(ballScaleTxt,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1774 | ballScale = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=int(100*drawingData['ballScale'])) |
|---|
| 1775 | ballScale.Bind(wx.EVT_SLIDER, OnBallScale) |
|---|
| 1776 | slideSizer.Add(ballScale,1,wx.EXPAND|wx.RIGHT) |
|---|
| 1777 | |
|---|
| 1778 | bondRadiusTxt = wx.StaticText(dataDisplay,-1,'Bond radius, A: '+'%.2f'%(drawingData['bondRadius'])) |
|---|
| 1779 | slideSizer.Add(bondRadiusTxt,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1780 | bondRadius = wx.Slider(dataDisplay,style=wx.SL_HORIZONTAL,value=int(100*drawingData['bondRadius'])) |
|---|
| 1781 | bondRadius.SetRange(1,25) |
|---|
| 1782 | bondRadius.Bind(wx.EVT_SLIDER, OnBondRadius) |
|---|
| 1783 | slideSizer.Add(bondRadius,1,wx.EXPAND|wx.RIGHT) |
|---|
| 1784 | |
|---|
| 1785 | slopSizer.Add(slideSizer,1,wx.EXPAND|wx.RIGHT) |
|---|
| 1786 | slopSizer.Add((10,5),0) |
|---|
| 1787 | slopSizer.SetMinSize(wx.Size(300,10)) |
|---|
| 1788 | mainSizer.Add(slopSizer,0) |
|---|
| 1789 | mainSizer.Add((5,5),0) |
|---|
| 1790 | |
|---|
| 1791 | flexSizer = wx.FlexGridSizer(5,2,5,0) |
|---|
| 1792 | flexSizer.Add(wx.StaticText(dataDisplay,-1,'View Point: '),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1793 | VP = drawingData['viewPoint'][0] |
|---|
| 1794 | viewPoint = wx.TextCtrl(dataDisplay,value='%.3f, %.3f, %.3f'%(VP[0],VP[1],VP[2]), |
|---|
| 1795 | style=wx.TE_READONLY,size=wx.Size(120,20),name='viewPoint') |
|---|
| 1796 | viewPoint.SetBackgroundColour(VERY_LIGHT_GREY) |
|---|
| 1797 | flexSizer.Add(viewPoint,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1798 | |
|---|
| 1799 | showABC = wx.CheckBox(dataDisplay,-1,label='Show test point?') |
|---|
| 1800 | showABC.Bind(wx.EVT_CHECKBOX, OnShowABC) |
|---|
| 1801 | showABC.SetValue(drawingData['showABC']) |
|---|
| 1802 | flexSizer.Add(showABC,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1803 | |
|---|
| 1804 | unitCellBox = wx.CheckBox(dataDisplay,-1,label='Show unit cell?') |
|---|
| 1805 | unitCellBox.Bind(wx.EVT_CHECKBOX, OnShowUnitCell) |
|---|
| 1806 | unitCellBox.SetValue(drawingData['unitCellBox']) |
|---|
| 1807 | flexSizer.Add(unitCellBox,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1808 | |
|---|
| 1809 | showHydrogen = wx.CheckBox(dataDisplay,-1,label='Show hydrogens?') |
|---|
| 1810 | showHydrogen.Bind(wx.EVT_CHECKBOX, OnShowHyd) |
|---|
| 1811 | showHydrogen.SetValue(drawingData['showHydrogen']) |
|---|
| 1812 | flexSizer.Add(showHydrogen,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1813 | |
|---|
| 1814 | lineSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 1815 | lineSizer.Add(wx.StaticText(dataDisplay,-1,'Background color:'),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1816 | backColor = wcs.ColourSelect(dataDisplay, -1,colour=drawingData['backColor'],size=wx.Size(25,25)) |
|---|
| 1817 | backColor.Bind(wcs.EVT_COLOURSELECT, OnBackColor) |
|---|
| 1818 | lineSizer.Add(backColor,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1819 | flexSizer.Add(lineSizer,0,) |
|---|
| 1820 | |
|---|
| 1821 | flexSizer.Add(wx.StaticText(dataDisplay,-1,'Hydrogen radius, A: '),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1822 | sizeH = wx.TextCtrl(dataDisplay,-1,value='%.2f'%(drawingData['sizeH']),style=wx.TE_PROCESS_ENTER) |
|---|
| 1823 | sizeH.Bind(wx.EVT_TEXT_ENTER,OnSizeHatoms) |
|---|
| 1824 | sizeH.Bind(wx.EVT_KILL_FOCUS,OnSizeHatoms) |
|---|
| 1825 | flexSizer.Add(sizeH,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1826 | |
|---|
| 1827 | flexSizer.Add(wx.StaticText(dataDisplay,-1,'Bond search factor: '),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1828 | radFactor = wx.TextCtrl(dataDisplay,value='%.2f'%(drawingData['radiusFactor']),style=wx.TE_PROCESS_ENTER) |
|---|
| 1829 | radFactor.Bind(wx.EVT_TEXT_ENTER,OnRadFactor) |
|---|
| 1830 | radFactor.Bind(wx.EVT_KILL_FOCUS,OnRadFactor) |
|---|
| 1831 | flexSizer.Add(radFactor,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1832 | mainSizer.Add(flexSizer,0,) |
|---|
| 1833 | |
|---|
| 1834 | dataDisplay.SetSizer(mainSizer) |
|---|
| 1835 | Size = mainSizer.Fit(self.dataFrame) |
|---|
| 1836 | Size[1] += 26 #compensate for status bar |
|---|
| 1837 | dataDisplay.SetSize(Size) |
|---|
| 1838 | self.dataFrame.setSizePosLeft(Size) |
|---|
| 1839 | |
|---|
| 1840 | def UpdateDData(): |
|---|
| 1841 | UseList = data['Histograms'] |
|---|
| 1842 | if UseList: |
|---|
| 1843 | self.dataFrame.DataMenu.Enable(G2gd.wxID_DATADELETE,True) |
|---|
| 1844 | else: |
|---|
| 1845 | self.dataFrame.DataMenu.Enable(G2gd.wxID_DATADELETE,False) |
|---|
| 1846 | generalData = data['General'] |
|---|
| 1847 | SGData = generalData['SGData'] |
|---|
| 1848 | keyList = UseList.keys() |
|---|
| 1849 | keyList.sort() |
|---|
| 1850 | Indx = {} |
|---|
| 1851 | |
|---|
| 1852 | def OnShowData(event): |
|---|
| 1853 | Obj = event.GetEventObject() |
|---|
| 1854 | hist = Indx[Obj.GetId()] |
|---|
| 1855 | UseList[hist]['Show'] = Obj.GetValue() |
|---|
| 1856 | UpdateDData() |
|---|
| 1857 | |
|---|
| 1858 | def OnScaleRef(event): |
|---|
| 1859 | Obj = event.GetEventObject() |
|---|
| 1860 | UseList[Indx[Obj.GetId()]]['Scale'][1] = Obj.GetValue() |
|---|
| 1861 | |
|---|
| 1862 | def OnScaleVal(event): |
|---|
| 1863 | Obj = event.GetEventObject() |
|---|
| 1864 | try: |
|---|
| 1865 | scale = float(Obj.GetValue()) |
|---|
| 1866 | if scale > 0: |
|---|
| 1867 | UseList[Indx[Obj.GetId()]]['Scale'][0] = scale |
|---|
| 1868 | except ValueError: |
|---|
| 1869 | pass |
|---|
| 1870 | Obj.SetValue("%.4f"%(UseList[Indx[Obj.GetId()]]['Scale'][0])) #reset in case of error |
|---|
| 1871 | |
|---|
| 1872 | def OnCutoffVal(event): |
|---|
| 1873 | Obj = event.GetEventObject() |
|---|
| 1874 | try: |
|---|
| 1875 | cutoff = float(Obj.GetValue()) |
|---|
| 1876 | if cutoff > 0: |
|---|
| 1877 | UseList[Indx[Obj.GetId()]]['Cutoff'] = cutoff |
|---|
| 1878 | except ValueError: |
|---|
| 1879 | pass |
|---|
| 1880 | Obj.SetValue("%.3f"%(UseList[Indx[Obj.GetId()]]['Cutoff'])) #reset in case of error |
|---|
| 1881 | |
|---|
| 1882 | def OnSizeType(event): |
|---|
| 1883 | Obj = event.GetEventObject() |
|---|
| 1884 | hist = Indx[Obj.GetId()] |
|---|
| 1885 | UseList[hist]['Size'][0] = Obj.GetValue() |
|---|
| 1886 | UpdateDData() |
|---|
| 1887 | |
|---|
| 1888 | def OnSizeRef(event): |
|---|
| 1889 | Obj = event.GetEventObject() |
|---|
| 1890 | hist,pid = Indx[Obj.GetId()] |
|---|
| 1891 | UseList[hist]['Size'][2][pid] = Obj.GetValue() |
|---|
| 1892 | |
|---|
| 1893 | def OnSizeVal(event): |
|---|
| 1894 | Obj = event.GetEventObject() |
|---|
| 1895 | hist,pid = Indx[Obj.GetId()] |
|---|
| 1896 | try: |
|---|
| 1897 | size = float(Obj.GetValue()) |
|---|
| 1898 | if pid == 0 and size <= 0: |
|---|
| 1899 | raise ValueError |
|---|
| 1900 | elif pid == 1 and size <= -UseList[hist]['Size'][1][0]: |
|---|
| 1901 | raise ValueError |
|---|
| 1902 | UseList[hist]['Size'][1][pid] = size |
|---|
| 1903 | except ValueError: |
|---|
| 1904 | pass |
|---|
| 1905 | Obj.SetValue("%.1f"%(UseList[hist]['Size'][1][pid])) #reset in case of error |
|---|
| 1906 | |
|---|
| 1907 | def OnSizeAxis(event): |
|---|
| 1908 | Obj = event.GetEventObject() |
|---|
| 1909 | hist = Indx[Obj.GetId()] |
|---|
| 1910 | Saxis = Obj.GetValue().split() |
|---|
| 1911 | try: |
|---|
| 1912 | hkl = [int(Saxis[i]) for i in range(3)] |
|---|
| 1913 | except (ValueError,IndexError): |
|---|
| 1914 | hkl = UseList[hist]['Size'][3] |
|---|
| 1915 | if not np.any(np.array(hkl)): |
|---|
| 1916 | hkl = UseList[hist]['Size'][3] |
|---|
| 1917 | UseList[hist]['Size'][3] = hkl |
|---|
| 1918 | h,k,l = hkl |
|---|
| 1919 | Obj.SetValue('%3d %3d %3d'%(h,k,l)) |
|---|
| 1920 | |
|---|
| 1921 | def OnStrainType(event): |
|---|
| 1922 | Obj = event.GetEventObject() |
|---|
| 1923 | hist = Indx[Obj.GetId()] |
|---|
| 1924 | UseList[hist]['Mustrain'][0] = Obj.GetValue() |
|---|
| 1925 | G2plt.PlotStrain(self,data) |
|---|
| 1926 | UpdateDData() |
|---|
| 1927 | |
|---|
| 1928 | def OnStrainRef(event): |
|---|
| 1929 | Obj = event.GetEventObject() |
|---|
| 1930 | hist,pid = Indx[Obj.GetId()] |
|---|
| 1931 | if UseList[hist]['Mustrain'][0] == 'generalized': |
|---|
| 1932 | UseList[hist]['Mustrain'][5][pid] = Obj.GetValue() |
|---|
| 1933 | else: |
|---|
| 1934 | UseList[hist]['Mustrain'][2][pid] = Obj.GetValue() |
|---|
| 1935 | |
|---|
| 1936 | def OnStrainVal(event): |
|---|
| 1937 | Snames = G2spc.MustrainNames(SGData) |
|---|
| 1938 | Obj = event.GetEventObject() |
|---|
| 1939 | hist,pid = Indx[Obj.GetId()] |
|---|
| 1940 | try: |
|---|
| 1941 | strain = float(Obj.GetValue()) |
|---|
| 1942 | if UseList[hist]['Mustrain'][0] == 'generalized': |
|---|
| 1943 | if '4' in Snames[pid] and strain < 0: |
|---|
| 1944 | raise ValueError |
|---|
| 1945 | UseList[hist]['Mustrain'][4][pid] = strain |
|---|
| 1946 | else: |
|---|
| 1947 | if pid == 0 and strain < 0: |
|---|
| 1948 | raise ValueError |
|---|
| 1949 | elif pid == 1 and strain < -UseList[hist]['Mustrain'][1][0]: |
|---|
| 1950 | raise ValueError |
|---|
| 1951 | UseList[hist]['Mustrain'][1][pid] = strain |
|---|
| 1952 | except ValueError: |
|---|
| 1953 | pass |
|---|
| 1954 | if UseList[hist]['Mustrain'][0] == 'generalized': |
|---|
| 1955 | Obj.SetValue("%.5f"%(UseList[hist]['Mustrain'][4][pid])) #reset in case of error |
|---|
| 1956 | else: |
|---|
| 1957 | Obj.SetValue("%.5f"%(UseList[hist]['Mustrain'][1][pid])) #reset in case of error |
|---|
| 1958 | G2plt.PlotStrain(self,data) |
|---|
| 1959 | |
|---|
| 1960 | def OnStrainAxis(event): |
|---|
| 1961 | Obj = event.GetEventObject() |
|---|
| 1962 | hist = Indx[Obj.GetId()] |
|---|
| 1963 | Saxis = Obj.GetValue().split() |
|---|
| 1964 | try: |
|---|
| 1965 | hkl = [int(Saxis[i]) for i in range(3)] |
|---|
| 1966 | except (ValueError,IndexError): |
|---|
| 1967 | hkl = UseList[hist]['Mustrain'][3] |
|---|
| 1968 | if not np.any(np.array(hkl)): |
|---|
| 1969 | hkl = UseList[hist]['Mustrain'][3] |
|---|
| 1970 | UseList[hist]['Mustrain'][3] = hkl |
|---|
| 1971 | h,k,l = hkl |
|---|
| 1972 | Obj.SetValue('%3d %3d %3d'%(h,k,l)) |
|---|
| 1973 | G2plt.PlotStrain(self,data) |
|---|
| 1974 | |
|---|
| 1975 | def OnMDRef(event): |
|---|
| 1976 | Obj = event.GetEventObject() |
|---|
| 1977 | hist = Indx[Obj.GetId()] |
|---|
| 1978 | UseList[hist]['MDtexture'][1] = Obj.GetValue() |
|---|
| 1979 | |
|---|
| 1980 | def OnMDVal(event): |
|---|
| 1981 | Obj = event.GetEventObject() |
|---|
| 1982 | hist = Indx[Obj.GetId()] |
|---|
| 1983 | try: |
|---|
| 1984 | mdVal = float(Obj.GetValue()) |
|---|
| 1985 | if mdVal > 0: |
|---|
| 1986 | UseList[hist]['MDtexture'][0] = mdVal |
|---|
| 1987 | except ValueError: |
|---|
| 1988 | pass |
|---|
| 1989 | Obj.SetValue("%.3f"%(UseList[hist]['MDtexture'][0])) #reset in case of error |
|---|
| 1990 | |
|---|
| 1991 | def OnMDAxis(event): |
|---|
| 1992 | Obj = event.GetEventObject() |
|---|
| 1993 | hist = Indx[Obj.GetId()] |
|---|
| 1994 | Saxis = Obj.GetValue().split() |
|---|
| 1995 | try: |
|---|
| 1996 | hkl = [int(Saxis[i]) for i in range(3)] |
|---|
| 1997 | except (ValueError,IndexError): |
|---|
| 1998 | hkl = UseList[hist]['MDtexture'][2] |
|---|
| 1999 | if not np.any(np.array(hkl)): |
|---|
| 2000 | hkl = UseList[hist]['MDtexture'][2] |
|---|
| 2001 | UseList[hist]['MDtexture'][2] = hkl |
|---|
| 2002 | h,k,l = hkl |
|---|
| 2003 | Obj.SetValue('%3d %3d %3d'%(h,k,l)) |
|---|
| 2004 | |
|---|
| 2005 | def OnExtRef(event): |
|---|
| 2006 | Obj = event.GetEventObject() |
|---|
| 2007 | UseList[Indx[Obj.GetId()]]['Extinction'][1] = Obj.GetValue() |
|---|
| 2008 | |
|---|
| 2009 | def OnExtVal(event): |
|---|
| 2010 | Obj = event.GetEventObject() |
|---|
| 2011 | try: |
|---|
| 2012 | ext = float(Obj.GetValue()) |
|---|
| 2013 | if ext >= 0: |
|---|
| 2014 | UseList[Indx[Obj.GetId()]]['Extinction'][0] = ext |
|---|
| 2015 | except ValueError: |
|---|
| 2016 | pass |
|---|
| 2017 | Obj.SetValue("%.2f"%(UseList[Indx[Obj.GetId()]]['Extinction'][0])) #reset in case of error |
|---|
| 2018 | |
|---|
| 2019 | def checkAxis(axis): |
|---|
| 2020 | if not np.any(np.array(axis)): |
|---|
| 2021 | return False |
|---|
| 2022 | return axis |
|---|
| 2023 | |
|---|
| 2024 | DData.DestroyChildren() |
|---|
| 2025 | dataDisplay = wx.Panel(DData) |
|---|
| 2026 | mainSizer = wx.BoxSizer(wx.VERTICAL) |
|---|
| 2027 | mainSizer.Add(wx.StaticText(dataDisplay,-1,'Histogram data for '+PhaseName+':'),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2028 | for item in keyList: |
|---|
| 2029 | histData = UseList[item] |
|---|
| 2030 | mainSizer.Add(wx.StaticText(dataDisplay,-1,50*'_')) |
|---|
| 2031 | mainSizer.Add((5,5),0) |
|---|
| 2032 | showData = wx.CheckBox(dataDisplay,label=' Show '+item) |
|---|
| 2033 | showData.SetValue(UseList[item]['Show']) |
|---|
| 2034 | Indx[showData.GetId()] = item |
|---|
| 2035 | showData.Bind(wx.EVT_CHECKBOX, OnShowData) |
|---|
| 2036 | mainSizer.Add(showData,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2037 | mainSizer.Add((0,5),0) |
|---|
| 2038 | if UseList[item]['Show']: |
|---|
| 2039 | scaleSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 2040 | scaleRef = wx.CheckBox(dataDisplay,label=' Scale factor: ') |
|---|
| 2041 | scaleRef.SetValue(UseList[item]['Scale'][1]) |
|---|
| 2042 | Indx[scaleRef.GetId()] = item |
|---|
| 2043 | scaleRef.Bind(wx.EVT_CHECKBOX, OnScaleRef) |
|---|
| 2044 | scaleSizer.Add(scaleRef,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2045 | scaleVal = wx.TextCtrl(dataDisplay,wx.ID_ANY, |
|---|
| 2046 | '%.4f'%(UseList[item]['Scale'][0]),style=wx.TE_PROCESS_ENTER) |
|---|
| 2047 | Indx[scaleVal.GetId()] = item |
|---|
| 2048 | scaleVal.Bind(wx.EVT_TEXT_ENTER,OnScaleVal) |
|---|
| 2049 | scaleVal.Bind(wx.EVT_KILL_FOCUS,OnScaleVal) |
|---|
| 2050 | scaleSizer.Add(scaleVal,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2051 | mainSizer.Add(scaleSizer) |
|---|
| 2052 | mainSizer.Add((0,5),0) |
|---|
| 2053 | |
|---|
| 2054 | if item[:4] == 'PWDR' and UseList[item]['Show']: |
|---|
| 2055 | cutoffSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 2056 | cutoffSizer.Add(wx.StaticText(dataDisplay,label=' Peak cutoff ratio: '),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2057 | cutoffVal = wx.TextCtrl(dataDisplay,wx.ID_ANY,'%.3f'%(UseList[item]['Cutoff']), |
|---|
| 2058 | style=wx.TE_PROCESS_ENTER) |
|---|
| 2059 | Indx[cutoffVal.GetId()] = item |
|---|
| 2060 | cutoffVal.Bind(wx.EVT_TEXT_ENTER,OnCutoffVal) |
|---|
| 2061 | cutoffVal.Bind(wx.EVT_KILL_FOCUS,OnCutoffVal) |
|---|
| 2062 | cutoffSizer.Add(cutoffVal,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2063 | mainSizer.Add(cutoffSizer) |
|---|
| 2064 | mainSizer.Add((0,5),0) |
|---|
| 2065 | sizeSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 2066 | choices = ['isotropic','uniaxial',] |
|---|
| 2067 | sizeType = wx.ComboBox(dataDisplay,wx.ID_ANY,value=UseList[item]['Size'][0],choices=choices, |
|---|
| 2068 | style=wx.CB_READONLY|wx.CB_DROPDOWN) |
|---|
| 2069 | sizeType.Bind(wx.EVT_COMBOBOX, OnSizeType) |
|---|
| 2070 | Indx[sizeType.GetId()] = item |
|---|
| 2071 | sizeSizer.Add(sizeType) |
|---|
| 2072 | sizeSizer.Add((5,0),0) |
|---|
| 2073 | if UseList[item]['Size'][0] == 'isotropic': |
|---|
| 2074 | sizeRef = wx.CheckBox(dataDisplay,label=' Cryst. size: ') |
|---|
| 2075 | sizeRef.SetValue(UseList[item]['Size'][2][0]) |
|---|
| 2076 | Indx[sizeRef.GetId()] = [item,0] |
|---|
| 2077 | sizeRef.Bind(wx.EVT_CHECKBOX, OnSizeRef) |
|---|
| 2078 | sizeSizer.Add(sizeRef,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2079 | sizeVal = wx.TextCtrl(dataDisplay,wx.ID_ANY, |
|---|
| 2080 | '%.1f'%(UseList[item]['Size'][1][0]),style=wx.TE_PROCESS_ENTER) |
|---|
| 2081 | Indx[sizeVal.GetId()] = [item,0] |
|---|
| 2082 | sizeVal.Bind(wx.EVT_TEXT_ENTER,OnSizeVal) |
|---|
| 2083 | sizeVal.Bind(wx.EVT_KILL_FOCUS,OnSizeVal) |
|---|
| 2084 | sizeSizer.Add(sizeVal,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2085 | mainSizer.Add(sizeSizer) |
|---|
| 2086 | mainSizer.Add((0,5),0) |
|---|
| 2087 | elif UseList[item]['Size'][0] == 'uniaxial': |
|---|
| 2088 | sizeSizer.Add(wx.StaticText(dataDisplay,-1,' Unique axis, H K L: '),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2089 | h,k,l = UseList[item]['Size'][3] |
|---|
| 2090 | sizeAxis = wx.TextCtrl(dataDisplay,-1,'%3d %3d %3d'%(h,k,l),style=wx.TE_PROCESS_ENTER) |
|---|
| 2091 | Indx[sizeAxis.GetId()] = item |
|---|
| 2092 | sizeAxis.Bind(wx.EVT_TEXT_ENTER,OnSizeAxis) |
|---|
| 2093 | sizeAxis.Bind(wx.EVT_KILL_FOCUS,OnSizeAxis) |
|---|
| 2094 | sizeSizer.Add(sizeAxis,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2095 | mainSizer.Add(sizeSizer) |
|---|
| 2096 | mainSizer.Add((0,5),0) |
|---|
| 2097 | sizeSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 2098 | parms = zip([' Equatorial size: ',' Axial size: '],UseList[item]['Size'][1], |
|---|
| 2099 | UseList[item]['Size'][2],range(2)) |
|---|
| 2100 | for Pa,val,ref,id in parms: |
|---|
| 2101 | sizeRef = wx.CheckBox(dataDisplay,label=Pa) |
|---|
| 2102 | sizeRef.SetValue(ref) |
|---|
| 2103 | Indx[sizeRef.GetId()] = [item,id] |
|---|
| 2104 | sizeRef.Bind(wx.EVT_CHECKBOX, OnSizeRef) |
|---|
| 2105 | sizeSizer.Add(sizeRef,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2106 | sizeVal = wx.TextCtrl(dataDisplay,wx.ID_ANY,'%.1f'%(val),style=wx.TE_PROCESS_ENTER) |
|---|
| 2107 | Indx[sizeVal.GetId()] = [item,id] |
|---|
| 2108 | sizeVal.Bind(wx.EVT_TEXT_ENTER,OnSizeVal) |
|---|
| 2109 | sizeVal.Bind(wx.EVT_KILL_FOCUS,OnSizeVal) |
|---|
| 2110 | sizeSizer.Add(sizeVal,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2111 | sizeSizer.Add((5,0),0) |
|---|
| 2112 | sizeSizer.Add((5,0),0) |
|---|
| 2113 | mainSizer.Add(sizeSizer) |
|---|
| 2114 | |
|---|
| 2115 | strainSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 2116 | choices = ['isotropic','uniaxial','generalized',] |
|---|
| 2117 | strainType = wx.ComboBox(dataDisplay,wx.ID_ANY,value=UseList[item]['Mustrain'][0],choices=choices, |
|---|
| 2118 | style=wx.CB_READONLY|wx.CB_DROPDOWN) |
|---|
| 2119 | strainType.Bind(wx.EVT_COMBOBOX, OnStrainType) |
|---|
| 2120 | Indx[strainType.GetId()] = item |
|---|
| 2121 | strainSizer.Add(strainType) |
|---|
| 2122 | strainSizer.Add((5,0),0) |
|---|
| 2123 | if UseList[item]['Mustrain'][0] == 'isotropic': |
|---|
| 2124 | strainRef = wx.CheckBox(dataDisplay,label=' microstrain: ') |
|---|
| 2125 | strainRef.SetValue(UseList[item]['Mustrain'][2][0]) |
|---|
| 2126 | Indx[strainRef.GetId()] = [item,0] |
|---|
| 2127 | strainRef.Bind(wx.EVT_CHECKBOX, OnStrainRef) |
|---|
| 2128 | strainSizer.Add(strainRef,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2129 | strainVal = wx.TextCtrl(dataDisplay,wx.ID_ANY, |
|---|
| 2130 | '%.3f'%(UseList[item]['Mustrain'][1][0]),style=wx.TE_PROCESS_ENTER) |
|---|
| 2131 | Indx[strainVal.GetId()] = [item,0] |
|---|
| 2132 | strainVal.Bind(wx.EVT_TEXT_ENTER,OnStrainVal) |
|---|
| 2133 | strainVal.Bind(wx.EVT_KILL_FOCUS,OnStrainVal) |
|---|
| 2134 | strainSizer.Add(strainVal,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2135 | mainSizer.Add(strainSizer) |
|---|
| 2136 | mainSizer.Add((0,5),0) |
|---|
| 2137 | elif UseList[item]['Mustrain'][0] == 'uniaxial': |
|---|
| 2138 | strainSizer.Add(wx.StaticText(dataDisplay,-1,' Unique axis, H K L: '),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2139 | h,k,l = UseList[item]['Mustrain'][3] |
|---|
| 2140 | strAxis = wx.TextCtrl(dataDisplay,-1,'%3d %3d %3d'%(h,k,l),style=wx.TE_PROCESS_ENTER) |
|---|
| 2141 | Indx[strAxis.GetId()] = item |
|---|
| 2142 | strAxis.Bind(wx.EVT_TEXT_ENTER,OnStrainAxis) |
|---|
| 2143 | strAxis.Bind(wx.EVT_KILL_FOCUS,OnStrainAxis) |
|---|
| 2144 | strainSizer.Add(strAxis,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2145 | mainSizer.Add(strainSizer) |
|---|
| 2146 | mainSizer.Add((0,5),0) |
|---|
| 2147 | strainSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 2148 | parms = zip([' Equatorial mustrain: ',' Axial mustrain: '], |
|---|
| 2149 | UseList[item]['Mustrain'][1],UseList[item]['Mustrain'][2],range(2)) |
|---|
| 2150 | for Pa,val,ref,id in parms: |
|---|
| 2151 | strainRef = wx.CheckBox(dataDisplay,label=Pa) |
|---|
| 2152 | strainRef.SetValue(ref) |
|---|
| 2153 | Indx[strainRef.GetId()] = [item,id] |
|---|
| 2154 | strainRef.Bind(wx.EVT_CHECKBOX, OnStrainRef) |
|---|
| 2155 | strainSizer.Add(strainRef,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2156 | strainVal = wx.TextCtrl(dataDisplay,wx.ID_ANY,'%.3f'%(val),style=wx.TE_PROCESS_ENTER) |
|---|
| 2157 | Indx[strainVal.GetId()] = [item,id] |
|---|
| 2158 | strainVal.Bind(wx.EVT_TEXT_ENTER,OnStrainVal) |
|---|
| 2159 | strainVal.Bind(wx.EVT_KILL_FOCUS,OnStrainVal) |
|---|
| 2160 | strainSizer.Add(strainVal,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2161 | strainSizer.Add((5,0),0) |
|---|
| 2162 | strainSizer.Add((5,0),0) |
|---|
| 2163 | mainSizer.Add(strainSizer) |
|---|
| 2164 | elif UseList[item]['Mustrain'][0] == 'generalized': |
|---|
| 2165 | strainSizer.Add(wx.StaticText(dataDisplay,-1,' Coefficients: '),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2166 | mainSizer.Add(strainSizer) |
|---|
| 2167 | mainSizer.Add((0,5),0) |
|---|
| 2168 | Snames = G2spc.MustrainNames(SGData) |
|---|
| 2169 | numb = len(Snames) |
|---|
| 2170 | if len(UseList[item]['Mustrain'][4]) < numb: |
|---|
| 2171 | UseList[item]['Mustrain'][4] = numb*[0.0,] |
|---|
| 2172 | UseList[item]['Mustrain'][5] = numb*[False,] |
|---|
| 2173 | parms = zip(Snames,UseList[item]['Mustrain'][4],UseList[item]['Mustrain'][5],range(numb)) |
|---|
| 2174 | strainSizer = wx.FlexGridSizer(numb%3+1,6,5,5) |
|---|
| 2175 | for Pa,val,ref,id in parms: |
|---|
| 2176 | strainRef = wx.CheckBox(dataDisplay,label=Pa) |
|---|
| 2177 | strainRef.SetValue(ref) |
|---|
| 2178 | Indx[strainRef.GetId()] = [item,id] |
|---|
| 2179 | strainRef.Bind(wx.EVT_CHECKBOX, OnStrainRef) |
|---|
| 2180 | strainSizer.Add(strainRef,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2181 | strainVal = wx.TextCtrl(dataDisplay,wx.ID_ANY,'%.5f'%(val),style=wx.TE_PROCESS_ENTER) |
|---|
| 2182 | Indx[strainVal.GetId()] = [item,id] |
|---|
| 2183 | strainVal.Bind(wx.EVT_TEXT_ENTER,OnStrainVal) |
|---|
| 2184 | strainVal.Bind(wx.EVT_KILL_FOCUS,OnStrainVal) |
|---|
| 2185 | strainSizer.Add(strainVal,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2186 | mainSizer.Add(strainSizer) |
|---|
| 2187 | #MD texture 'MDtexture':[1.0,False,[0,0,1]] |
|---|
| 2188 | mdSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 2189 | mdRef = wx.CheckBox(dataDisplay,label=' March-Dollase texture ratio: ') |
|---|
| 2190 | mdRef.SetValue(UseList[item]['MDtexture'][1]) |
|---|
| 2191 | Indx[mdRef.GetId()] = item |
|---|
| 2192 | mdRef.Bind(wx.EVT_CHECKBOX, OnMDRef) |
|---|
| 2193 | mdSizer.Add(mdRef,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2194 | mdVal = wx.TextCtrl(dataDisplay,wx.ID_ANY, |
|---|
| 2195 | '%.3f'%(UseList[item]['MDtexture'][0]),style=wx.TE_PROCESS_ENTER) |
|---|
| 2196 | Indx[mdVal.GetId()] = item |
|---|
| 2197 | mdVal.Bind(wx.EVT_TEXT_ENTER,OnMDVal) |
|---|
| 2198 | mdVal.Bind(wx.EVT_KILL_FOCUS,OnMDVal) |
|---|
| 2199 | mdSizer.Add(mdVal,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2200 | mdSizer.Add(wx.StaticText(dataDisplay,-1,' Unique axis, H K L: '),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2201 | h,k,l = UseList[item]['MDtexture'][2] |
|---|
| 2202 | mdAxis = wx.TextCtrl(dataDisplay,-1,'%3d %3d %3d'%(h,k,l),style=wx.TE_PROCESS_ENTER) |
|---|
| 2203 | Indx[mdAxis.GetId()] = item |
|---|
| 2204 | mdAxis.Bind(wx.EVT_TEXT_ENTER,OnMDAxis) |
|---|
| 2205 | mdAxis.Bind(wx.EVT_KILL_FOCUS,OnMDAxis) |
|---|
| 2206 | mdSizer.Add(mdAxis,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2207 | mainSizer.Add(mdSizer) |
|---|
| 2208 | mainSizer.Add((0,5),0) |
|---|
| 2209 | |
|---|
| 2210 | #Extinction 'Extinction':[0.0,False] |
|---|
| 2211 | extSizer = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 2212 | extRef = wx.CheckBox(dataDisplay,label=' Extinction: ') |
|---|
| 2213 | extRef.SetValue(UseList[item]['Extinction'][1]) |
|---|
| 2214 | Indx[extRef.GetId()] = item |
|---|
| 2215 | extRef.Bind(wx.EVT_CHECKBOX, OnExtRef) |
|---|
| 2216 | extSizer.Add(extRef,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2217 | extVal = wx.TextCtrl(dataDisplay,wx.ID_ANY, |
|---|
| 2218 | '%.2f'%(UseList[item]['Extinction'][0]),style=wx.TE_PROCESS_ENTER) |
|---|
| 2219 | Indx[extVal.GetId()] = item |
|---|
| 2220 | extVal.Bind(wx.EVT_TEXT_ENTER,OnExtVal) |
|---|
| 2221 | extVal.Bind(wx.EVT_KILL_FOCUS,OnExtVal) |
|---|
| 2222 | extSizer.Add(extVal,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 2223 | mainSizer.Add(extSizer) |
|---|
| 2224 | mainSizer.Add((0,5),0) |
|---|
| 2225 | elif item[:4] == 'HKLF' and UseList[item]['Show']: |
|---|
| 2226 | pass |
|---|
| 2227 | mainSizer.Add((5,5),0) |
|---|
| 2228 | |
|---|
| 2229 | dataDisplay.SetSizer(mainSizer) |
|---|
| 2230 | Size = mainSizer.Fit(self.dataFrame) |
|---|
| 2231 | Size[0] = max(Size[0],300)+20 |
|---|
| 2232 | Size[1] += 30 #compensate for status bar |
|---|
| 2233 | DData.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-10) |
|---|
| 2234 | dataDisplay.SetSize(Size) |
|---|
| 2235 | self.dataFrame.setSizePosLeft(Size) |
|---|
| 2236 | |
|---|
| 2237 | def OnHklfAdd(event): |
|---|
| 2238 | UseList = data['Histograms'] |
|---|
| 2239 | keyList = UseList.keys() |
|---|
| 2240 | TextList = [] |
|---|
| 2241 | if self.PatternTree.GetCount(): |
|---|
| 2242 | item, cookie = self.PatternTree.GetFirstChild(self.root) |
|---|
| 2243 | while item: |
|---|
| 2244 | name = self.PatternTree.GetItemText(item) |
|---|
| 2245 | if name not in keyList and 'HKLF' in name: |
|---|
| 2246 | TextList.append(name) |
|---|
| 2247 | item, cookie = self.PatternTree.GetNextChild(self.root, cookie) |
|---|
| 2248 | dlg = wx.MultiChoiceDialog(self, 'Which new data to use?', 'Use data', TextList, wx.CHOICEDLG_STYLE) |
|---|
| 2249 | try: |
|---|
| 2250 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 2251 | result = dlg.GetSelections() |
|---|
| 2252 | for i in result: |
|---|
| 2253 | histoName = TextList[i] |
|---|
| 2254 | UseList[histoName] = {'Histogram':histoName,'Show':False,'Scale':[1.0,True], |
|---|
| 2255 | 'Extinction':['Lorentzian','Secondary Type I',{'Eg':[0.0,False]},]} |
|---|
| 2256 | data['Histograms'] = UseList |
|---|
| 2257 | UpdateDData() |
|---|
| 2258 | finally: |
|---|
| 2259 | dlg.Destroy() |
|---|
| 2260 | |
|---|
| 2261 | def OnPwdrAdd(event): |
|---|
| 2262 | generalData = data['General'] |
|---|
| 2263 | SGData = generalData['SGData'] |
|---|
| 2264 | UseList = data['Histograms'] |
|---|
| 2265 | NShkl = len(G2spc.MustrainNames(SGData)) |
|---|
| 2266 | keyList = UseList.keys() |
|---|
| 2267 | TextList = [] |
|---|
| 2268 | if self.PatternTree.GetCount(): |
|---|
| 2269 | item, cookie = self.PatternTree.GetFirstChild(self.root) |
|---|
| 2270 | while item: |
|---|
| 2271 | name = self.PatternTree.GetItemText(item) |
|---|
| 2272 | if name not in keyList and 'PWDR' in name: |
|---|
| 2273 | TextList.append(name) |
|---|
| 2274 | item, cookie = self.PatternTree.GetNextChild(self.root, cookie) |
|---|
| 2275 | dlg = wx.MultiChoiceDialog(self, 'Which new data to use?', 'Use data', TextList, wx.CHOICEDLG_STYLE) |
|---|
| 2276 | try: |
|---|
| 2277 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 2278 | result = dlg.GetSelections() |
|---|
| 2279 | for i in result: |
|---|
| 2280 | histoName = TextList[i] |
|---|
| 2281 | UseList[histoName] = {'Histogram':histoName,'Show':False, |
|---|
| 2282 | 'Scale':[1.0,False],'MDtexture':[1.0,False,[0,0,1]], |
|---|
| 2283 | 'Size':['isotropic',[10000.,0,],[False,False],[0,0,1]], |
|---|
| 2284 | 'Mustrain':['isotropic',[1.0,0.0],[False,False],[0,0,1], |
|---|
| 2285 | NShkl*[0.01,],NShkl*[False,]], |
|---|
| 2286 | 'Extinction':[0.0,False],'Cutoff':0.01} |
|---|
| 2287 | data['Histograms'] = UseList |
|---|
| 2288 | UpdateDData() |
|---|
| 2289 | finally: |
|---|
| 2290 | dlg.Destroy() |
|---|
| 2291 | |
|---|
| 2292 | def OnDataDelete(event): |
|---|
| 2293 | UseList = data['Histograms'] |
|---|
| 2294 | keyList = UseList.keys() |
|---|
| 2295 | keyList.sort() |
|---|
| 2296 | DelList = [] |
|---|
| 2297 | if UseList: |
|---|
| 2298 | DelList = [] |
|---|
| 2299 | dlg = wx.MultiChoiceDialog(self, |
|---|
| 2300 | 'Which histogram to delete from this phase?', 'Delete histogram', |
|---|
| 2301 | keyList, wx.CHOICEDLG_STYLE) |
|---|
| 2302 | try: |
|---|
| 2303 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 2304 | result = dlg.GetSelections() |
|---|
| 2305 | for i in result: DelList.append(keyList[i]) |
|---|
| 2306 | for i in DelList: |
|---|
| 2307 | del UseList[i] |
|---|
| 2308 | UpdateDData() |
|---|
| 2309 | finally: |
|---|
| 2310 | dlg.Destroy() |
|---|
| 2311 | |
|---|
| 2312 | def FillPawleyReflectionsGrid(): |
|---|
| 2313 | if data['Histograms']: |
|---|
| 2314 | self.dataFrame.PawleyMenu.FindItemById(G2gd.wxID_PAWLEYLOAD).Enable(True) |
|---|
| 2315 | self.dataFrame.PawleyMenu.FindItemById(G2gd.wxID_PAWLEYIMPORT).Enable(True) |
|---|
| 2316 | else: |
|---|
| 2317 | self.dataFrame.PawleyMenu.FindItemById(G2gd.wxID_PAWLEYLOAD).Enable(False) |
|---|
| 2318 | self.dataFrame.PawleyMenu.FindItemById(G2gd.wxID_PAWLEYIMPORT).Enable(False) |
|---|
| 2319 | |
|---|
| 2320 | def KeyEditPawleyGrid(event): |
|---|
| 2321 | colList = PawleyRefl.GetSelectedCols() |
|---|
| 2322 | PawleyPeaks = data['Pawley ref'] |
|---|
| 2323 | if event.GetKeyCode() == wx.WXK_RETURN: |
|---|
| 2324 | event.Skip(True) |
|---|
| 2325 | elif event.GetKeyCode() == wx.WXK_CONTROL: |
|---|
| 2326 | event.Skip(True) |
|---|
| 2327 | elif event.GetKeyCode() == wx.WXK_SHIFT: |
|---|
| 2328 | event.Skip(True) |
|---|
| 2329 | elif colList: |
|---|
| 2330 | PawleyRefl.ClearSelection() |
|---|
| 2331 | key = event.GetKeyCode() |
|---|
| 2332 | for col in colList: |
|---|
| 2333 | if PawleyTable.GetTypeName(0,col) == wg.GRID_VALUE_BOOL: |
|---|
| 2334 | if key == 89: #'Y' |
|---|
| 2335 | for row in range(PawleyTable.GetNumberRows()): PawleyPeaks[row][col]=True |
|---|
| 2336 | elif key == 78: #'N' |
|---|
| 2337 | for row in range(PawleyTable.GetNumberRows()): PawleyPeaks[row][col]=False |
|---|
| 2338 | FillPawleyReflectionsGrid() |
|---|
| 2339 | |
|---|
| 2340 | if 'Pawley ref' in data: |
|---|
| 2341 | PawleyPeaks = data['Pawley ref'] |
|---|
| 2342 | rowLabels = [] |
|---|
| 2343 | for i in range(len(PawleyPeaks)): rowLabels.append(str(i+1)) |
|---|
| 2344 | colLabels = ['h','k','l','mul','2-theta','sigma','refine','Iobs','Icalc'] |
|---|
| 2345 | Types = [wg.GRID_VALUE_LONG,wg.GRID_VALUE_LONG,wg.GRID_VALUE_LONG,wg.GRID_VALUE_LONG, |
|---|
| 2346 | wg.GRID_VALUE_FLOAT+':10,4',wg.GRID_VALUE_FLOAT+':10,4',wg.GRID_VALUE_BOOL, |
|---|
| 2347 | wg.GRID_VALUE_FLOAT+':10,5',wg.GRID_VALUE_FLOAT+':10,5'] |
|---|
| 2348 | PawleyTable = G2gd.Table(PawleyPeaks,rowLabels=rowLabels,colLabels=colLabels,types=Types) |
|---|
| 2349 | PawleyRefl.SetTable(PawleyTable, True) |
|---|
| 2350 | PawleyRefl.Bind(wx.EVT_KEY_DOWN, KeyEditPawleyGrid) |
|---|
| 2351 | PawleyRefl.SetMargins(0,0) |
|---|
| 2352 | PawleyRefl.AutoSizeColumns(False) |
|---|
| 2353 | self.dataFrame.setSizePosLeft([500,300]) |
|---|
| 2354 | |
|---|
| 2355 | def OnPawleyLoad(event): |
|---|
| 2356 | sig = lambda Th,U,V,W: 1.17741*math.sqrt(U*tand(Th)**2+V*tand(Th)+W)/100. |
|---|
| 2357 | gam = lambda Th,X,Y: (X/cosd(Th)+Y*tand(Th))/100. |
|---|
| 2358 | gamFW = lambda s,g: math.sqrt(s**2+(0.4654996*g)**2)+.5345004*g #Ubaldo Bafile - private communication |
|---|
| 2359 | choice = data['Histograms'].keys() |
|---|
| 2360 | dlg = wx.SingleChoiceDialog(self,'Select','Powder histogram',choice) |
|---|
| 2361 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 2362 | histogram = choice[dlg.GetSelection()] |
|---|
| 2363 | Id = G2gd.GetPatternTreeItemId(self, self.root, histogram) |
|---|
| 2364 | Iparms = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,Id, 'Instrument Parameters')) |
|---|
| 2365 | try: #try single wavelength |
|---|
| 2366 | lam = Iparms[1][Iparms[3].index('Lam')] |
|---|
| 2367 | except ValueError: #Ka1 & Ka2 present |
|---|
| 2368 | lam = Iparms[1][Iparms[3].index('Lam1')] |
|---|
| 2369 | GU = Iparms[1][Iparms[3].index('U')] |
|---|
| 2370 | GV = Iparms[1][Iparms[3].index('V')] |
|---|
| 2371 | GW = Iparms[1][Iparms[3].index('W')] |
|---|
| 2372 | LX = Iparms[1][Iparms[3].index('X')] |
|---|
| 2373 | LY = Iparms[1][Iparms[3].index('Y')] |
|---|
| 2374 | dlg.Destroy() |
|---|
| 2375 | generalData = data['General'] |
|---|
| 2376 | dmin = generalData['Pawley dmin'] |
|---|
| 2377 | cell = generalData['Cell'][1:7] |
|---|
| 2378 | A = G2lat.cell2A(cell) |
|---|
| 2379 | SGData = generalData['SGData'] |
|---|
| 2380 | Laue = SGData['SGLaue'] |
|---|
| 2381 | SGLatt = SGData['SGLatt'] |
|---|
| 2382 | SGUniq = SGData['SGUniq'] |
|---|
| 2383 | HKLd = G2lat.GenHLaue(dmin,Laue,SGLatt,SGUniq,A) |
|---|
| 2384 | PawleyPeaks = [] |
|---|
| 2385 | for h,k,l,d in HKLd: |
|---|
| 2386 | ext,mul = G2spc.GenHKL([h,k,l],SGData)[:2] |
|---|
| 2387 | if not ext: |
|---|
| 2388 | th = asind(lam/(2.0*d)) |
|---|
| 2389 | H = gamFW(sig(th,GU,GV,GW),gam(th,LX,LY))/2.35482 |
|---|
| 2390 | PawleyPeaks.append([h,k,l,mul,2*th,H,False,0,0]) |
|---|
| 2391 | data['Pawley ref'] = PawleyPeaks |
|---|
| 2392 | FillPawleyReflectionsGrid() |
|---|
| 2393 | |
|---|
| 2394 | |
|---|
| 2395 | def OnPawleyImport(event): |
|---|
| 2396 | dlg = wx.FileDialog(self, 'Choose file with Pawley reflections', '.', '', |
|---|
| 2397 | 'GSAS Pawley files (*.RFL)|*.RFL',wx.OPEN) |
|---|
| 2398 | if self.dirname: |
|---|
| 2399 | dlg.SetDirectory(self.dirname) |
|---|
| 2400 | try: |
|---|
| 2401 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 2402 | PawleyFile = dlg.GetPath() |
|---|
| 2403 | self.dirname = dlg.GetDirectory() |
|---|
| 2404 | choice = data['Histograms'].keys() |
|---|
| 2405 | dlg2 = wx.SingleChoiceDialog(self,'Select','Powder histogram',choice) |
|---|
| 2406 | if dlg2.ShowModal() == wx.ID_OK: |
|---|
| 2407 | histogram = choice[dlg2.GetSelection()] |
|---|
| 2408 | Id = G2gd.GetPatternTreeItemId(self, self.root, histogram) |
|---|
| 2409 | Iparms = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,Id, 'Instrument Parameters')) |
|---|
| 2410 | dlg2.Destroy() |
|---|
| 2411 | |
|---|
| 2412 | PawleyPeaks = G2IO.GetPawleyPeaks(PawleyFile) |
|---|
| 2413 | data['Pawley ref'] = PawleyPeaks |
|---|
| 2414 | FillPawleyReflectionsGrid() |
|---|
| 2415 | finally: |
|---|
| 2416 | dlg.Destroy() |
|---|
| 2417 | |
|---|
| 2418 | def OnPageChanged(event): |
|---|
| 2419 | page = event.GetSelection() |
|---|
| 2420 | text = self.dataDisplay.GetPageText(page) |
|---|
| 2421 | if text == 'Atoms': |
|---|
| 2422 | self.dataFrame.SetMenuBar(self.dataFrame.AtomsMenu) |
|---|
| 2423 | self.dataFrame.Bind(wx.EVT_MENU, OnAtomAdd, id=G2gd.wxID_ATOMSEDITADD) |
|---|
| 2424 | self.dataFrame.Bind(wx.EVT_MENU, OnAtomTestAdd, id=G2gd.wxID_ATOMSTESTADD) |
|---|
| 2425 | self.dataFrame.Bind(wx.EVT_MENU, OnAtomInsert, id=G2gd.wxID_ATOMSEDITINSERT) |
|---|
| 2426 | self.dataFrame.Bind(wx.EVT_MENU, OnAtomTestInsert, id=G2gd.wxID_ATONTESTINSERT) |
|---|
| 2427 | self.dataFrame.Bind(wx.EVT_MENU, AtomDelete, id=G2gd.wxID_ATOMSEDITDELETE) |
|---|
| 2428 | self.dataFrame.Bind(wx.EVT_MENU, AtomRefine, id=G2gd.wxID_ATOMSREFINE) |
|---|
| 2429 | self.dataFrame.Bind(wx.EVT_MENU, AtomModify, id=G2gd.wxID_ATOMSMODIFY) |
|---|
| 2430 | self.dataFrame.Bind(wx.EVT_MENU, AtomTransform, id=G2gd.wxID_ATOMSTRANSFORM) |
|---|
| 2431 | self.dataFrame.Bind(wx.EVT_MENU, OnReloadDrawAtoms, id=G2gd.wxID_RELOADDRAWATOMS) |
|---|
| 2432 | FillAtomsGrid() |
|---|
| 2433 | elif text == 'General': |
|---|
| 2434 | UpdateGeneral() |
|---|
| 2435 | self.dataFrame.SetMenuBar(self.dataFrame.BlankMenu) |
|---|
| 2436 | elif text == 'Data': |
|---|
| 2437 | self.dataFrame.SetMenuBar(self.dataFrame.DataMenu) |
|---|
| 2438 | self.dataFrame.Bind(wx.EVT_MENU, OnPwdrAdd, id=G2gd.wxID_PWDRADD) |
|---|
| 2439 | self.dataFrame.Bind(wx.EVT_MENU, OnHklfAdd, id=G2gd.wxID_HKLFADD) |
|---|
| 2440 | self.dataFrame.Bind(wx.EVT_MENU, OnDataDelete, id=G2gd.wxID_DATADELETE) |
|---|
| 2441 | UpdateDData() |
|---|
| 2442 | G2plt.PlotStrain(self,data) |
|---|
| 2443 | elif text == 'Draw Options': |
|---|
| 2444 | self.dataFrame.SetMenuBar(self.dataFrame.BlankMenu) |
|---|
| 2445 | UpdateDrawOptions() |
|---|
| 2446 | G2plt.PlotStructure(self,data) |
|---|
| 2447 | elif text == 'Draw Atoms': |
|---|
| 2448 | self.dataFrame.SetMenuBar(self.dataFrame.DrawAtomsMenu) |
|---|
| 2449 | self.dataFrame.Bind(wx.EVT_MENU, DrawAtomStyle, id=G2gd.wxID_DRAWATOMSTYLE) |
|---|
| 2450 | self.dataFrame.Bind(wx.EVT_MENU, DrawAtomLabel, id=G2gd.wxID_DRAWATOMLABEL) |
|---|
| 2451 | self.dataFrame.Bind(wx.EVT_MENU, DrawAtomColor, id=G2gd.wxID_DRAWATOMCOLOR) |
|---|
| 2452 | self.dataFrame.Bind(wx.EVT_MENU, ResetAtomColors, id=G2gd.wxID_DRAWATOMRESETCOLOR) |
|---|
| 2453 | self.dataFrame.Bind(wx.EVT_MENU, SetViewPoint, id=G2gd.wxID_DRAWVIEWPOINT) |
|---|
| 2454 | self.dataFrame.Bind(wx.EVT_MENU, AddSymEquiv, id=G2gd.wxID_DRAWADDEQUIV) |
|---|
| 2455 | self.dataFrame.Bind(wx.EVT_MENU, TransformSymEquiv, id=G2gd.wxID_DRAWTRANSFORM) |
|---|
| 2456 | self.dataFrame.Bind(wx.EVT_MENU, FillCoordSphere, id=G2gd.wxID_DRAWFILLCOORD) |
|---|
| 2457 | self.dataFrame.Bind(wx.EVT_MENU, FillUnitCell, id=G2gd.wxID_DRAWFILLCELL) |
|---|
| 2458 | self.dataFrame.Bind(wx.EVT_MENU, DrawAtomsDelete, id=G2gd.wxID_DRAWDELETE) |
|---|
| 2459 | UpdateDrawAtoms() |
|---|
| 2460 | G2plt.PlotStructure(self,data) |
|---|
| 2461 | elif text == 'Pawley reflections': |
|---|
| 2462 | self.dataFrame.SetMenuBar(self.dataFrame.PawleyMenu) |
|---|
| 2463 | self.dataFrame.Bind(wx.EVT_MENU, OnPawleyLoad, id=G2gd.wxID_PAWLEYLOAD) |
|---|
| 2464 | self.dataFrame.Bind(wx.EVT_MENU, OnPawleyImport, id=G2gd.wxID_PAWLEYIMPORT) |
|---|
| 2465 | FillPawleyReflectionsGrid() |
|---|
| 2466 | else: |
|---|
| 2467 | self.dataFrame.SetMenuBar(self.dataFrame.BlankMenu) |
|---|
| 2468 | event.Skip() |
|---|
| 2469 | |
|---|
| 2470 | General = wx.Window(self.dataDisplay) |
|---|
| 2471 | self.dataDisplay.AddPage(General,'General') |
|---|
| 2472 | SetupGeneral() |
|---|
| 2473 | GeneralData = data['General'] |
|---|
| 2474 | UpdateGeneral() |
|---|
| 2475 | |
|---|
| 2476 | if GeneralData['Type'] == 'Pawley': |
|---|
| 2477 | DData = wx.ScrolledWindow(self.dataDisplay) |
|---|
| 2478 | self.dataDisplay.AddPage(DData,'Data') |
|---|
| 2479 | PawleyRefl = G2gd.GSGrid(self.dataDisplay) |
|---|
| 2480 | self.dataDisplay.AddPage(PawleyRefl,'Pawley reflections') |
|---|
| 2481 | else: |
|---|
| 2482 | DData = wx.ScrolledWindow(self.dataDisplay) |
|---|
| 2483 | self.dataDisplay.AddPage(DData,'Data') |
|---|
| 2484 | Atoms = G2gd.GSGrid(self.dataDisplay) |
|---|
| 2485 | self.dataDisplay.AddPage(Atoms,'Atoms') |
|---|
| 2486 | drawOptions = wx.Window(self.dataDisplay) |
|---|
| 2487 | self.dataDisplay.AddPage(drawOptions,'Draw Options') |
|---|
| 2488 | drawAtoms = G2gd.GSGrid(self.dataDisplay) |
|---|
| 2489 | self.dataDisplay.AddPage(drawAtoms,'Draw Atoms') |
|---|
| 2490 | |
|---|
| 2491 | self.dataDisplay.Bind(wx.EVT_NOTEBOOK_PAGE_CHANGED, OnPageChanged) |
|---|
| 2492 | self.dataDisplay.SetSelection(oldPage) |
|---|
| 2493 | |
|---|
| 2494 | |
|---|
