| 1 | # -*- coding: utf-8 -*- |
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| 2 | #GSASIIrestr - restraint GUI routines |
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| 3 | ########### SVN repository information ################### |
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| 4 | # $Date: 2017-07-06 20:09:41 +0000 (Thu, 06 Jul 2017) $ |
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| 5 | # $Author: toby $ |
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| 6 | # $Revision: 2913 $ |
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| 7 | # $URL: branch/2frame/GSASIIrestrGUI.py $ |
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| 8 | # $Id: GSASIIrestrGUI.py 2913 2017-07-06 20:09:41Z toby $ |
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| 9 | ########### SVN repository information ################### |
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| 10 | ''' |
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| 11 | *GSASIIrestrGUI: Restraint GUI routines* |
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| 12 | ---------------------------------------- |
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| 13 | |
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| 14 | Used to define restraints. |
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| 15 | |
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| 16 | ''' |
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| 17 | import wx |
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| 18 | import wx.grid as wg |
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| 19 | import numpy as np |
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| 20 | import numpy.ma as ma |
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| 21 | import os.path |
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| 22 | import GSASIIpath |
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| 23 | GSASIIpath.SetVersionNumber("$Revision: 2913 $") |
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| 24 | import GSASIImath as G2mth |
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| 25 | import GSASIIlattice as G2lat |
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| 26 | import GSASIIspc as G2spc |
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| 27 | import GSASIIdataGUI as G2gd |
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| 28 | import GSASIIplot as G2plt |
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| 29 | import GSASIIdata as G2data |
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| 30 | import GSASIIctrlGUI as G2G |
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| 31 | import GSASIIphsGUI as G2phsGUI |
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| 32 | |
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| 33 | VERY_LIGHT_GREY = wx.Colour(235,235,235) |
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| 34 | TabSelectionIdDict = {} |
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| 35 | |
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| 36 | ################################################################################ |
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| 37 | ##### Restraints |
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| 38 | ################################################################################ |
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| 39 | def GetSelectedRows(widget): |
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| 40 | '''Returns a list of selected rows. Rows can be selected, blocks of cells |
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| 41 | or individual cells can be selected. The column for selected cells is ignored. |
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| 42 | ''' |
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| 43 | rows = widget.GetSelectedRows() |
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| 44 | if not rows: |
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| 45 | top = widget.GetSelectionBlockTopLeft() |
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| 46 | bot = widget.GetSelectionBlockBottomRight() |
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| 47 | if top and bot: |
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| 48 | rows = range(top[0][0],bot[0][0]+1) |
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| 49 | if not rows: |
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| 50 | rows = sorted(list(set([cell[0] for cell in widget.GetSelectedCells()]))) |
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| 51 | return rows |
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| 52 | |
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| 53 | def UpdateRestraints(G2frame,data,Phases,phaseName): |
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| 54 | '''Respond to selection of the Restraints item on the |
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| 55 | data tree |
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| 56 | ''' |
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| 57 | |
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| 58 | def OnSelectPhase(event): |
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| 59 | dlg = wx.SingleChoiceDialog(G2frame,'Select','Phase',Phases.keys()) |
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| 60 | try: |
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| 61 | if dlg.ShowModal() == wx.ID_OK: |
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| 62 | phaseName = Phases.keys()[dlg.GetSelection()] |
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| 63 | UpdateRestraints(G2frame,data,Phases,phaseName) |
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| 64 | finally: |
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| 65 | dlg.Destroy() |
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| 66 | |
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| 67 | def getMacroFile(macName): |
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| 68 | defDir = os.path.join(os.path.split(__file__)[0],'GSASIImacros') |
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| 69 | dlg = wx.FileDialog(G2frame,message='Choose '+macName+' restraint macro file', |
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| 70 | defaultDir=defDir,defaultFile="",wildcard="GSAS-II macro file (*.mac)|*.mac", |
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| 71 | style=wx.OPEN | wx.CHANGE_DIR) |
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| 72 | try: |
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| 73 | macro = '' |
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| 74 | if dlg.ShowModal() == wx.ID_OK: |
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| 75 | macfile = dlg.GetPath() |
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| 76 | macro = open(macfile,'Ur') |
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| 77 | head = macro.readline() |
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| 78 | if macName not in head: |
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| 79 | print head |
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| 80 | print '**** ERROR - wrong restraint macro file selected, try again ****' |
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| 81 | macro = [] |
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| 82 | finally: |
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| 83 | dlg.Destroy() |
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| 84 | return macro #advanced past 1st line |
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| 85 | |
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| 86 | def OnPlotAARestraint(event): |
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| 87 | page = G2frame.dataDisplay.GetSelection() |
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| 88 | if 'Torsion' in G2frame.dataDisplay.GetPageText(page): |
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| 89 | torNames = [] |
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| 90 | torNames += restrData['Torsion']['Coeff'].keys() |
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| 91 | dlg = wx.SingleChoiceDialog(G2frame,'Select','Torsion data',torNames) |
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| 92 | try: |
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| 93 | if dlg.ShowModal() == wx.ID_OK: |
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| 94 | torName = torNames[dlg.GetSelection()] |
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| 95 | torsion = G2data.torsionDist[torName] |
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| 96 | torCoeff = restrData['Torsion']['Coeff'][torName] |
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| 97 | torList = restrData['Torsion']['Torsions'] |
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| 98 | Names = [] |
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| 99 | Angles = [] |
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| 100 | for i,[indx,ops,cofName,esd] in enumerate(torList): |
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| 101 | if cofName == torName: |
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| 102 | atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4) |
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| 103 | name = '('+atoms[2][1]+atoms[2][0].strip()+atoms[2][2]+')' |
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| 104 | for atom in atoms: |
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| 105 | name += ' '+atom[3] |
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| 106 | XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3)) |
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| 107 | angle = G2mth.getRestTorsion(XYZ,Amat) |
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| 108 | Angles.append(angle) |
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| 109 | Names.append(name) |
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| 110 | G2plt.PlotTorsion(G2frame,phaseName,torsion,torName,Names,np.array(Angles),torCoeff) |
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| 111 | finally: |
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| 112 | dlg.Destroy() |
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| 113 | |
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| 114 | elif 'Rama' in G2frame.dataDisplay.GetPageText(page): |
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| 115 | ramaNames = ['All',] |
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| 116 | ramaNames += restrData['Rama']['Coeff'].keys() |
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| 117 | dlg = wx.SingleChoiceDialog(G2frame,'Select','Ramachandran data',ramaNames) |
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| 118 | try: |
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| 119 | if dlg.ShowModal() == wx.ID_OK: |
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| 120 | ramaName = ramaNames[dlg.GetSelection()] |
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| 121 | rama = G2data.ramachandranDist[ramaName] |
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| 122 | ramaCoeff = [] |
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| 123 | if ramaName != 'All': |
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| 124 | ramaCoeff = restrData['Rama']['Coeff'][ramaName] |
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| 125 | ramaList = restrData['Rama']['Ramas'] |
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| 126 | Names = [] |
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| 127 | PhiPsi = [] |
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| 128 | for i,[indx,ops,cofName,esd] in enumerate(ramaList): |
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| 129 | if cofName == ramaName or (ramaName == 'All' and '-1' in cofName): |
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| 130 | atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4) |
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| 131 | name = '('+atoms[3][1]+atoms[3][0].strip()+atoms[3][2]+')' |
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| 132 | for atom in atoms: |
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| 133 | name += ' '+atom[3] |
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| 134 | XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3)) |
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| 135 | phi,psi = G2mth.getRestRama(XYZ,Amat) |
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| 136 | PhiPsi.append([phi,psi]) |
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| 137 | Names.append(name) |
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| 138 | G2plt.PlotRama(G2frame,phaseName,rama,ramaName,Names,np.array(PhiPsi),ramaCoeff) |
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| 139 | finally: |
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| 140 | dlg.Destroy() |
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| 141 | |
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| 142 | def OnAddRestraint(event): |
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| 143 | page = G2frame.restrBook.GetSelection() |
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| 144 | if 'Bond' in G2frame.restrBook.GetPageText(page): |
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| 145 | AddBondRestraint(restrData['Bond']) |
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| 146 | elif 'Angle' in G2frame.restrBook.GetPageText(page): |
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| 147 | AddAngleRestraint(restrData['Angle']) |
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| 148 | elif 'Plane' in G2frame.restrBook.GetPageText(page): |
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| 149 | AddPlaneRestraint(restrData['Plane']) |
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| 150 | elif 'Chem' in G2frame.restrBook.GetPageText(page): |
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| 151 | AddChemCompRestraint(restrData['ChemComp']) |
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| 152 | elif 'Texture' in G2frame.restrBook.GetPageText(page): |
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| 153 | AddTextureRestraint(restrData['Texture']) |
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| 154 | |
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| 155 | def OnAddAARestraint(event): |
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| 156 | page = G2frame.restrBook.GetSelection() |
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| 157 | if 'Bond' in G2frame.restrBook.GetPageText(page): |
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| 158 | AddAABondRestraint(restrData['Bond']) |
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| 159 | elif 'Angle' in G2frame.restrBook.GetPageText(page): |
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| 160 | AddAAAngleRestraint(restrData['Angle']) |
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| 161 | elif 'Plane' in G2frame.restrBook.GetPageText(page): |
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| 162 | AddAAPlaneRestraint(restrData['Plane']) |
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| 163 | elif 'Chiral' in G2frame.restrBook.GetPageText(page): |
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| 164 | AddAAChiralRestraint(restrData['Chiral']) |
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| 165 | elif 'Torsion' in G2frame.restrBook.GetPageText(page): |
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| 166 | AddAATorsionRestraint(restrData['Torsion']) |
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| 167 | elif 'Rama' in G2frame.restrBook.GetPageText(page): |
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| 168 | AddAARamaRestraint(restrData['Rama']) |
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| 169 | |
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| 170 | def AddBondRestraint(bondRestData): |
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| 171 | Lists = {'origin':[],'target':[]} |
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| 172 | for listName in ['origin','target']: |
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| 173 | dlg = wx.MultiChoiceDialog(G2frame,'Bond restraint '+listName+' for '+General['Name'], |
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| 174 | 'Select bond restraint '+listName+' atoms',Names) |
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| 175 | if dlg.ShowModal() == wx.ID_OK: |
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| 176 | sel = dlg.GetSelections() |
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| 177 | for x in sel: |
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| 178 | if 'all' in Names[x]: |
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| 179 | allType = Types[x] |
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| 180 | for name,Type,coords,id in zip(Names,Types,Coords,Ids): |
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| 181 | if Type == allType and 'all' not in name: |
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| 182 | Lists[listName].append([id,Type,coords]) |
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| 183 | else: |
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| 184 | Lists[listName].append([Ids[x],Types[x],Coords[x],]) |
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| 185 | else: |
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| 186 | break |
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| 187 | if len(Lists['origin']) and len(Lists['target']): |
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| 188 | bond = 1.54 |
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| 189 | dlg = G2G.SingleFloatDialog(G2frame,'Distance','Enter restraint distance for bond',bond,[0.01,4.],'%.4f') |
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| 190 | if dlg.ShowModal() == wx.ID_OK: |
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| 191 | bond = dlg.GetValue() |
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| 192 | dlg.Destroy() |
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| 193 | Factor = bondRestData['Range'] |
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| 194 | indices = (-2,-1,0,1,2) |
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| 195 | Units = np.array([[h,k,l] for h in indices for k in indices for l in indices]) |
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| 196 | origAtoms = Lists['origin'] |
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| 197 | targAtoms = Lists['target'] |
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| 198 | dlg = wx.ProgressDialog("Generating bond restraints","Processed origin atoms",len(origAtoms), |
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| 199 | style = wx.PD_ELAPSED_TIME|wx.PD_AUTO_HIDE|wx.PD_REMAINING_TIME) |
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| 200 | try: |
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| 201 | Norig = 0 |
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| 202 | for Oid,Otype,Ocoord in origAtoms: |
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| 203 | Norig += 1 |
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| 204 | dlg.Update(Norig) |
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| 205 | for Tid,Ttype,Tcoord in targAtoms: |
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| 206 | if 'macro' in General['Type']: |
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| 207 | result = [[Tcoord,1,[0,0,0]],] |
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| 208 | else: |
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| 209 | result = G2spc.GenAtom(Tcoord,SGData,False,Move=False) |
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| 210 | for Txyz,Top,Tunit in result: |
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| 211 | Dx = (Txyz-np.array(Ocoord))+Units |
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| 212 | dx = np.inner(Amat,Dx) |
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| 213 | dist = ma.masked_less(np.sqrt(np.sum(dx**2,axis=0)),bond/Factor) |
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| 214 | IndB = ma.nonzero(ma.masked_greater(dist,bond*Factor)) |
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| 215 | if np.any(IndB): |
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| 216 | for indb in IndB: |
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| 217 | for i in range(len(indb)): |
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| 218 | unit = Units[indb][i]+Tunit |
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| 219 | if np.any(unit): |
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| 220 | Topstr = '%d+%d,%d,%d'%(Top,unit[0],unit[1],unit[2]) |
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| 221 | else: |
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| 222 | Topstr = str(Top) |
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| 223 | newBond = [[Oid,Tid],['1',Topstr],bond,0.01] |
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| 224 | if newBond not in bondRestData['Bonds']: |
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| 225 | bondRestData['Bonds'].append(newBond) |
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| 226 | finally: |
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| 227 | dlg.Destroy() |
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| 228 | UpdateBondRestr(bondRestData) |
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| 229 | |
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| 230 | def AddAABondRestraint(bondRestData): |
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| 231 | macro = getMacroFile('bond') |
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| 232 | if not macro: |
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| 233 | return |
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| 234 | macStr = macro.readline() |
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| 235 | atoms = zip(Names,Coords,Ids) |
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| 236 | |
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| 237 | Factor = bondRestData['Range'] |
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| 238 | while macStr: |
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| 239 | items = macStr.split() |
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| 240 | if 'F' in items[0]: |
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| 241 | restrData['Bond']['wtFactor'] = float(items[1]) |
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| 242 | elif 'S' in items[0]: |
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| 243 | oIds = [] |
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| 244 | oCoords = [] |
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| 245 | tIds = [] |
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| 246 | tCoords = [] |
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| 247 | res = items[1] |
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| 248 | dist = float(items[2]) |
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| 249 | esd = float(items[3]) |
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| 250 | oAtm,tAtm = items[4:6] |
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| 251 | for Name,coords,Id in atoms: |
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| 252 | names = Name.split() |
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| 253 | if res == '*' or res in names[0]: |
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| 254 | if oAtm == names[2]: |
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| 255 | oIds.append(Id) |
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| 256 | oCoords.append(np.array(coords)) |
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| 257 | if tAtm == names[2]: |
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| 258 | tIds.append(Id) |
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| 259 | tCoords.append(np.array(coords)) |
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| 260 | for i,[oId,oCoord] in enumerate(zip(oIds,oCoords)): |
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| 261 | for tId,tCoord in zip(tIds,tCoords)[i:]: |
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| 262 | obsd = np.sqrt(np.sum(np.inner(Amat,tCoord-oCoord)**2)) |
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| 263 | if dist/Factor < obsd < dist*Factor: |
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| 264 | newBond = [[oId,tId],['1','1'],dist,esd] |
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| 265 | if newBond not in bondRestData['Bonds']: |
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| 266 | bondRestData['Bonds'].append(newBond) |
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| 267 | macStr = macro.readline() |
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| 268 | macro.close() |
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| 269 | UpdateBondRestr(bondRestData) |
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| 270 | |
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| 271 | def AddAngleRestraint(angleRestData): |
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| 272 | Radii = dict(zip(General['AtomTypes'],zip(General['BondRadii'],General['AngleRadii']))) |
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| 273 | Lists = {'A-atom':[],'B-atom':[],'C-atom':[]} |
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| 274 | for listName in ['A-atom','B-atom']: |
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| 275 | dlg = wx.MultiChoiceDialog(G2frame,'Select '+listName+' for angle A-B-C for '+General['Name'] , |
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| 276 | 'Select angle restraint '+listName,Names) |
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| 277 | if dlg.ShowModal() == wx.ID_OK: |
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| 278 | sel = dlg.GetSelections() |
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| 279 | for x in sel: |
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| 280 | if 'all' in Names[x]: |
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| 281 | allType = Types[x] |
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| 282 | for name,Type,coords,id in zip(Names,Types,Coords,Ids): |
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| 283 | if Type == allType and 'all' not in name: |
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| 284 | if 'A' in listName: |
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| 285 | Lists[listName].append(Type) |
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| 286 | else: |
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| 287 | Lists[listName].append([id,Type,coords]) |
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| 288 | else: |
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| 289 | if 'A' in listName: |
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| 290 | Lists[listName].append(Types[x]) |
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| 291 | else: |
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| 292 | Lists[listName].append([Ids[x],Types[x],Coords[x],]) |
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| 293 | else: |
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| 294 | break |
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| 295 | targAtoms = [[Ids[x+iBeg],Types[x+iBeg],Coords[x+iBeg]] for x in range(len(Names[iBeg:]))] |
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| 296 | if len(Lists['B-atom']): |
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| 297 | value = 109.54 |
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| 298 | dlg = G2G.SingleFloatDialog(G2frame,'Angle','Enter restraint angle ',value,[30.,180.],'%.2f') |
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| 299 | if dlg.ShowModal() == wx.ID_OK: |
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| 300 | value = dlg.GetValue() |
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| 301 | dlg.Destroy() |
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| 302 | |
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| 303 | Factor = angleRestData['Range'] |
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| 304 | indices = (-2,-1,0,1,2) |
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| 305 | Units = np.array([[h,k,l] for h in indices for k in indices for l in indices]) |
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| 306 | VectA = [] |
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| 307 | for Oid,Otype,Ocoord in Lists['B-atom']: |
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| 308 | IndBlist = [] |
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| 309 | VectB = [] |
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| 310 | for Tid,Ttype,Tcoord in targAtoms: |
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| 311 | result = G2spc.GenAtom(Tcoord,SGData,False,Move=False) |
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| 312 | BsumR = (Radii[Otype][0]+Radii[Ttype][0])*Factor |
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| 313 | AsumR = (Radii[Otype][1]+Radii[Ttype][1])*Factor |
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| 314 | for Txyz,Top,Tunit in result: |
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| 315 | Dx = (Txyz-Ocoord)+Units |
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| 316 | dx = np.inner(Amat,Dx) |
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| 317 | dist = ma.masked_less(np.sqrt(np.sum(dx**2,axis=0)),0.5) |
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| 318 | IndB = ma.nonzero(ma.masked_greater(dist,BsumR)) |
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| 319 | if np.any(IndB): |
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| 320 | for indb in IndB: |
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| 321 | for i in range(len(indb)): |
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| 322 | if str(dx.T[indb][i]) not in IndBlist: |
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| 323 | IndBlist.append(str(dx.T[indb][i])) |
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| 324 | unit = Units[indb][i]+Tunit |
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| 325 | if np.any(unit): |
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| 326 | Topstr = '%d+%d,%d,%d'%(Top,unit[0],unit[1],unit[2]) |
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| 327 | else: |
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| 328 | Topstr = str(Top) |
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| 329 | Dist = ma.getdata(dist[indb])[i] |
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| 330 | if (Dist-AsumR) <= 0.: |
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| 331 | VectB.append([Oid,'1',Ocoord,Ttype,Tid,Topstr,Tcoord,Dist]) |
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| 332 | VectA.append(VectB) |
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| 333 | for Vects in VectA: |
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| 334 | for i,vecta in enumerate(Vects): |
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| 335 | for vectb in Vects[:i]: |
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| 336 | if vecta[3] in Lists['A-atom']: |
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| 337 | ids = [vecta[4],vecta[0],vectb[4]] |
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| 338 | ops = [vecta[5],vecta[1],vectb[5]] |
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| 339 | angle = [ids,ops,value,1.0] |
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| 340 | if angle not in angleRestData['Angles']: |
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| 341 | angleRestData['Angles'].append(angle) |
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| 342 | UpdateAngleRestr(angleRestData) |
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| 343 | |
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| 344 | def AddAAAngleRestraint(angleRestData): |
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| 345 | macro = getMacroFile('angle') |
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| 346 | if not macro: |
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| 347 | return |
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| 348 | atoms = zip(Names,Ids) |
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| 349 | macStr = macro.readline() |
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| 350 | while macStr: |
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| 351 | items = macStr.split() |
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| 352 | if 'F' in items[0]: |
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| 353 | restrData['Angle']['wtFactor'] = float(items[1]) |
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| 354 | elif 'S' in items[0]: |
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| 355 | res = items[1] |
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| 356 | value = float(items[2]) |
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| 357 | esd = float(items[3]) |
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| 358 | Atms = items[4:7] |
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| 359 | pAtms = ['','',''] |
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| 360 | for i,atm in enumerate(Atms): |
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| 361 | if '+' in atm: |
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| 362 | pAtms[i] = atm.strip('+') |
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| 363 | ids = np.array([0,0,0]) |
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| 364 | rNum = -1 |
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| 365 | for name,id in atoms: |
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| 366 | names = name.split() |
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| 367 | tNum = int(names[0].split(':')[0]) |
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| 368 | if res in names[0]: |
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| 369 | try: |
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| 370 | ipos = Atms.index(names[2]) |
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| 371 | ids[ipos] = id |
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| 372 | except ValueError: |
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| 373 | continue |
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| 374 | elif res == '*': |
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| 375 | try: |
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| 376 | ipos = Atms.index(names[2]) |
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| 377 | if not np.all(ids): |
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| 378 | rNum = int(names[0].split(':')[0]) |
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| 379 | ids[ipos] = id |
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| 380 | except ValueError: |
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| 381 | try: |
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| 382 | if tNum == rNum+1: |
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| 383 | ipos = pAtms.index(names[2]) |
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| 384 | ids[ipos] = id |
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| 385 | except ValueError: |
|---|
| 386 | continue |
|---|
| 387 | if np.all(ids): |
|---|
| 388 | angle = [list(ids),['1','1','1'],value,esd] |
|---|
| 389 | if angle not in angleRestData['Angles']: |
|---|
| 390 | angleRestData['Angles'].append(angle) |
|---|
| 391 | ids = np.array([0,0,0]) |
|---|
| 392 | macStr = macro.readline() |
|---|
| 393 | macro.close() |
|---|
| 394 | UpdateAngleRestr(angleRestData) |
|---|
| 395 | |
|---|
| 396 | def AddPlaneRestraint(restrData): |
|---|
| 397 | ids = [] |
|---|
| 398 | dlg = wx.MultiChoiceDialog(G2frame,'Select 4 or more atoms for plane in '+General['Name'], |
|---|
| 399 | 'Select 4+ atoms',Names[iBeg:]) |
|---|
| 400 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 401 | sel = dlg.GetSelections() |
|---|
| 402 | if len(sel) > 3: |
|---|
| 403 | for x in sel: |
|---|
| 404 | ids.append(Ids[x+iBeg]) |
|---|
| 405 | ops = ['1' for i in range(len(sel))] |
|---|
| 406 | plane = [ids,ops,0.0,0.01] |
|---|
| 407 | if plane not in restrData['Planes']: |
|---|
| 408 | restrData['Planes'].append(plane) |
|---|
| 409 | else: |
|---|
| 410 | print '**** ERROR - not enough atoms for a plane restraint - try again ****' |
|---|
| 411 | UpdatePlaneRestr(restrData) |
|---|
| 412 | |
|---|
| 413 | def AddAAPlaneRestraint(planeRestData): |
|---|
| 414 | macro = getMacroFile('plane') |
|---|
| 415 | if not macro: |
|---|
| 416 | return |
|---|
| 417 | atoms = zip(Names,Ids) |
|---|
| 418 | macStr = macro.readline() |
|---|
| 419 | while macStr: |
|---|
| 420 | items = macStr.split() |
|---|
| 421 | if 'F' in items[0]: |
|---|
| 422 | restrData['Plane']['wtFactor'] = float(items[1]) |
|---|
| 423 | elif 'S' in items[0]: |
|---|
| 424 | res = items[1] |
|---|
| 425 | esd = float(items[2]) |
|---|
| 426 | Atms = items[3:] |
|---|
| 427 | pAtms = ['' for i in Atms] |
|---|
| 428 | for i,atm in enumerate(Atms): |
|---|
| 429 | if '+' in atm: |
|---|
| 430 | pAtms[i] = atm.strip('+') |
|---|
| 431 | rNum = -1 |
|---|
| 432 | ids = np.zeros(len(Atms)) |
|---|
| 433 | ops = ['1' for i in range(len(Atms))] |
|---|
| 434 | for name,id in atoms: |
|---|
| 435 | names = name.split() |
|---|
| 436 | tNum = int(names[0].split(':')[0]) |
|---|
| 437 | if res in names[0]: |
|---|
| 438 | try: |
|---|
| 439 | ipos = Atms.index(names[2]) |
|---|
| 440 | ids[ipos] = id |
|---|
| 441 | except ValueError: |
|---|
| 442 | continue |
|---|
| 443 | elif res == '*': |
|---|
| 444 | try: |
|---|
| 445 | ipos = Atms.index(names[2]) |
|---|
| 446 | if not np.all(ids): |
|---|
| 447 | rNum = int(names[0].split(':')[0]) |
|---|
| 448 | ids[ipos] = id |
|---|
| 449 | except ValueError: |
|---|
| 450 | try: |
|---|
| 451 | if tNum == rNum+1: |
|---|
| 452 | ipos = pAtms.index(names[2]) |
|---|
| 453 | ids[ipos] = id |
|---|
| 454 | except ValueError: |
|---|
| 455 | continue |
|---|
| 456 | if np.all(ids): |
|---|
| 457 | plane = [list(ids),ops,0.0,esd] |
|---|
| 458 | if plane not in planeRestData['Planes']: |
|---|
| 459 | planeRestData['Planes'].append(plane) |
|---|
| 460 | ids = np.zeros(len(Atms)) |
|---|
| 461 | macStr = macro.readline() |
|---|
| 462 | macro.close() |
|---|
| 463 | UpdatePlaneRestr(planeRestData) |
|---|
| 464 | |
|---|
| 465 | def AddAAChiralRestraint(chiralRestData): |
|---|
| 466 | macro = getMacroFile('chiral') |
|---|
| 467 | if not macro: |
|---|
| 468 | return |
|---|
| 469 | atoms = zip(Names,Ids) |
|---|
| 470 | macStr = macro.readline() |
|---|
| 471 | while macStr: |
|---|
| 472 | items = macStr.split() |
|---|
| 473 | if 'F' in items[0]: |
|---|
| 474 | restrData['Chiral']['wtFactor'] = float(items[1]) |
|---|
| 475 | elif 'S' in items[0]: |
|---|
| 476 | res = items[1] |
|---|
| 477 | value = float(items[2]) |
|---|
| 478 | esd = float(items[3]) |
|---|
| 479 | Atms = items[4:8] |
|---|
| 480 | ids = np.array([0,0,0,0]) |
|---|
| 481 | for name,id in atoms: |
|---|
| 482 | names = name.split() |
|---|
| 483 | if res in names[0]: |
|---|
| 484 | try: |
|---|
| 485 | ipos = Atms.index(names[2]) |
|---|
| 486 | ids[ipos] = id |
|---|
| 487 | except ValueError: |
|---|
| 488 | pass |
|---|
| 489 | if np.all(ids): |
|---|
| 490 | chiral = [list(ids),['1','1','1','1'],value,esd] |
|---|
| 491 | if chiral not in chiralRestData['Volumes']: |
|---|
| 492 | chiralRestData['Volumes'].append(chiral) |
|---|
| 493 | ids = np.array([0,0,0,0]) |
|---|
| 494 | macStr = macro.readline() |
|---|
| 495 | macro.close() |
|---|
| 496 | UpdateChiralRestr(chiralRestData) |
|---|
| 497 | |
|---|
| 498 | def makeChains(Names,Ids): |
|---|
| 499 | Chains = {} |
|---|
| 500 | atoms = zip(Names,Ids) |
|---|
| 501 | for name,id in atoms: |
|---|
| 502 | items = name.split() |
|---|
| 503 | rnum,res = items[0].split(':') |
|---|
| 504 | if items[1] not in Chains: |
|---|
| 505 | Residues = {} |
|---|
| 506 | Chains[items[1]] = Residues |
|---|
| 507 | if int(rnum) not in Residues: |
|---|
| 508 | Residues[int(rnum)] = [] |
|---|
| 509 | Residues[int(rnum)].append([res,items[2],id]) |
|---|
| 510 | return Chains |
|---|
| 511 | |
|---|
| 512 | def AddAATorsionRestraint(torsionRestData): |
|---|
| 513 | macro = getMacroFile('torsion') |
|---|
| 514 | if not macro: |
|---|
| 515 | return |
|---|
| 516 | Chains = makeChains(Names,Ids) |
|---|
| 517 | macStr = macro.readline()[:-1] |
|---|
| 518 | while macStr: |
|---|
| 519 | items = macStr.split() |
|---|
| 520 | if 'F' in items[0]: |
|---|
| 521 | restrData['Torsion']['wtFactor'] = float(items[1]) |
|---|
| 522 | elif 'A' in items[0]: |
|---|
| 523 | name = items[10] |
|---|
| 524 | coeff = np.zeros(9) |
|---|
| 525 | for i,item in enumerate(items[1:10]): |
|---|
| 526 | coeff[i] = float(item) |
|---|
| 527 | torsionRestData['Coeff'][name] = coeff |
|---|
| 528 | elif 'S' in items[0]: |
|---|
| 529 | Name = items[1] |
|---|
| 530 | Res = items[2] |
|---|
| 531 | Esd = float(items[3]) |
|---|
| 532 | Atms = items[4:8] |
|---|
| 533 | pAtms = ['','','',''] |
|---|
| 534 | for i,atm in enumerate(Atms): |
|---|
| 535 | if '+' in atm: |
|---|
| 536 | pAtms[i] = atm.strip('+') |
|---|
| 537 | ids = np.array([0,0,0,0]) |
|---|
| 538 | chains = Chains.keys() |
|---|
| 539 | chains.sort() |
|---|
| 540 | for chain in chains: |
|---|
| 541 | residues = Chains[chain].keys() |
|---|
| 542 | residues.sort() |
|---|
| 543 | for residue in residues: |
|---|
| 544 | if residue == residues[-1] and Res == '*': |
|---|
| 545 | continue |
|---|
| 546 | if Res != '*': |
|---|
| 547 | for res,name,id in Chains[chain][residue]: |
|---|
| 548 | if Res == res: |
|---|
| 549 | try: |
|---|
| 550 | ipos = Atms.index(name) |
|---|
| 551 | ids[ipos] = id |
|---|
| 552 | except ValueError: |
|---|
| 553 | continue |
|---|
| 554 | else: |
|---|
| 555 | try: |
|---|
| 556 | for res,name,id in Chains[chain][residue]: |
|---|
| 557 | try: |
|---|
| 558 | ipos = Atms.index(name) |
|---|
| 559 | ids[ipos] = id |
|---|
| 560 | except ValueError: |
|---|
| 561 | continue |
|---|
| 562 | for res,name,id in Chains[chain][residue+1]: |
|---|
| 563 | try: |
|---|
| 564 | ipos = pAtms.index(name) |
|---|
| 565 | ids[ipos] = id |
|---|
| 566 | except ValueError: |
|---|
| 567 | continue |
|---|
| 568 | except KeyError: |
|---|
| 569 | continue |
|---|
| 570 | if np.all(ids): |
|---|
| 571 | torsion = [list(ids),['1','1','1','1'],Name,Esd] |
|---|
| 572 | if torsion not in torsionRestData['Torsions']: |
|---|
| 573 | torsionRestData['Torsions'].append(torsion) |
|---|
| 574 | ids = np.array([0,0,0,0]) |
|---|
| 575 | macStr = macro.readline() |
|---|
| 576 | macro.close() |
|---|
| 577 | UpdateTorsionRestr(torsionRestData) |
|---|
| 578 | |
|---|
| 579 | def AddAARamaRestraint(ramaRestData): |
|---|
| 580 | macro = getMacroFile('Ramachandran') |
|---|
| 581 | if not macro: |
|---|
| 582 | return |
|---|
| 583 | Chains = makeChains(Names,Ids) |
|---|
| 584 | macStr = macro.readline() |
|---|
| 585 | while macStr: |
|---|
| 586 | items = macStr.split() |
|---|
| 587 | if 'F' in items[0]: |
|---|
| 588 | restrData['Rama']['wtFactor'] = float(items[1]) |
|---|
| 589 | elif 'A' in items[0]: |
|---|
| 590 | nTerms = int(items[1]) |
|---|
| 591 | name = items[2] |
|---|
| 592 | coeff = np.zeros((nTerms,6)) |
|---|
| 593 | for i in range(nTerms): |
|---|
| 594 | macStr = macro.readline() |
|---|
| 595 | items = macStr.split() |
|---|
| 596 | for j,val in enumerate(items): |
|---|
| 597 | coeff[i][j] = float(val) |
|---|
| 598 | ramaRestData['Coeff'][name] = coeff |
|---|
| 599 | elif 'S' in items[0]: |
|---|
| 600 | Name = items[1] |
|---|
| 601 | Res = items[2] |
|---|
| 602 | Esd = float(items[3]) |
|---|
| 603 | Atms = items[4:9] |
|---|
| 604 | mAtms = ['','','','',''] |
|---|
| 605 | pAtms = ['','','','',''] |
|---|
| 606 | for i,atm in enumerate(Atms): |
|---|
| 607 | if '+' in atm: |
|---|
| 608 | pAtms[i] = atm.strip('+') |
|---|
| 609 | elif '-' in atm: |
|---|
| 610 | mAtms[i] = atm.strip('-') |
|---|
| 611 | ids = np.array([0,0,0,0,0]) |
|---|
| 612 | chains = Chains.keys() |
|---|
| 613 | chains.sort() |
|---|
| 614 | for chain in chains: |
|---|
| 615 | residues = Chains[chain].keys() |
|---|
| 616 | residues.sort() |
|---|
| 617 | if not (any(mAtms) or any(pAtms)): |
|---|
| 618 | for residue in residues: |
|---|
| 619 | for res,name,id in Chains[chain][residue]: |
|---|
| 620 | if Res == res: |
|---|
| 621 | try: |
|---|
| 622 | ipos = Atms.index(name) |
|---|
| 623 | ids[ipos] = id |
|---|
| 624 | except ValueError: |
|---|
| 625 | continue |
|---|
| 626 | if np.all(ids): |
|---|
| 627 | rama = [list(ids),['1','1','1','1','1'],Name,Esd] |
|---|
| 628 | if rama not in ramaRestData['Ramas']: |
|---|
| 629 | ramaRestData['Ramas'].append(rama) |
|---|
| 630 | ids = np.array([0,0,0,0,0]) |
|---|
| 631 | else: |
|---|
| 632 | for residue in residues[1:-1]: |
|---|
| 633 | try: |
|---|
| 634 | for res,name,id in Chains[chain][residue-1]: |
|---|
| 635 | try: |
|---|
| 636 | ipos = mAtms.index(name) |
|---|
| 637 | ids[ipos] = id |
|---|
| 638 | except ValueError: |
|---|
| 639 | continue |
|---|
| 640 | for res,name,id in Chains[chain][residue+1]: |
|---|
| 641 | try: |
|---|
| 642 | ipos = pAtms.index(name) |
|---|
| 643 | ids[ipos] = id |
|---|
| 644 | except ValueError: |
|---|
| 645 | continue |
|---|
| 646 | for res,name,id in Chains[chain][residue]: |
|---|
| 647 | if Res == res: |
|---|
| 648 | try: |
|---|
| 649 | ipos = Atms.index(name) |
|---|
| 650 | ids[ipos] = id |
|---|
| 651 | except ValueError: |
|---|
| 652 | continue |
|---|
| 653 | if np.all(ids): |
|---|
| 654 | rama = [list(ids),['1','1','1','1','1'],Name,Esd] |
|---|
| 655 | if rama not in ramaRestData['Ramas']: |
|---|
| 656 | ramaRestData['Ramas'].append(rama) |
|---|
| 657 | ids = np.array([0,0,0,0,0]) |
|---|
| 658 | except KeyError: |
|---|
| 659 | continue |
|---|
| 660 | macStr = macro.readline() |
|---|
| 661 | macro.close() |
|---|
| 662 | UpdateRamaRestr(ramaRestData) |
|---|
| 663 | |
|---|
| 664 | def AddChemCompRestraint(chemcompRestData): |
|---|
| 665 | ids = [] |
|---|
| 666 | factors = [] |
|---|
| 667 | dlg = wx.MultiChoiceDialog(G2frame,'Select atoms for chemical restraint in '+General['Name'], |
|---|
| 668 | 'Select atoms',Names) |
|---|
| 669 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 670 | sel = dlg.GetSelections() |
|---|
| 671 | for x in sel: |
|---|
| 672 | if 'all' in Names[x]: |
|---|
| 673 | allType = Types[x] |
|---|
| 674 | for name,Type,id in zip(Names,Types,Ids): |
|---|
| 675 | if Type == allType and 'all' not in name: |
|---|
| 676 | ids.append(id) |
|---|
| 677 | factors.append(1.0) |
|---|
| 678 | else: |
|---|
| 679 | ids.append(Ids[x]) |
|---|
| 680 | factors.append(1.0) |
|---|
| 681 | dlg.Destroy() |
|---|
| 682 | if len(ids) > 0: |
|---|
| 683 | value = 1.0 |
|---|
| 684 | dlg = G2G.SingleFloatDialog(G2frame,'Angle','Enter unit cell sum ',value,[-1.e6,1.e6],'%.2f') |
|---|
| 685 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 686 | value = dlg.GetValue() |
|---|
| 687 | comp = [ids,factors,value,0.01] |
|---|
| 688 | if comp not in chemcompRestData['Sites']: |
|---|
| 689 | chemcompRestData['Sites'].append(comp) |
|---|
| 690 | UpdateChemcompRestr(chemcompRestData) |
|---|
| 691 | else: |
|---|
| 692 | print '**** ERROR - not enough atoms for a composition restraint - try again ****' |
|---|
| 693 | |
|---|
| 694 | def AddTextureRestraint(textureRestData): |
|---|
| 695 | dlg = wx.TextEntryDialog(G2frame,'Enter h k l for pole figure restraint','Enter HKL','') |
|---|
| 696 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 697 | text = dlg.GetValue() |
|---|
| 698 | vals = text.split() |
|---|
| 699 | try: |
|---|
| 700 | hkl = [int(vals[i]) for i in range(3)] |
|---|
| 701 | texture = [hkl,24,0.01,False,1.0] |
|---|
| 702 | if texture not in textureRestData['HKLs']: |
|---|
| 703 | textureRestData['HKLs'].append(texture) |
|---|
| 704 | UpdateTextureRestr(textureRestData) |
|---|
| 705 | except (ValueError,IndexError): |
|---|
| 706 | print '**** ERROR - bad input of h k l - try again ****' |
|---|
| 707 | dlg.Destroy() |
|---|
| 708 | |
|---|
| 709 | def WtBox(wind,restData): |
|---|
| 710 | if 'Range' not in restData: restData['Range'] = 1.1 #patch |
|---|
| 711 | |
|---|
| 712 | def OnUseData(event): |
|---|
| 713 | Obj = event.GetEventObject() |
|---|
| 714 | restData['Use'] = Obj.GetValue() |
|---|
| 715 | |
|---|
| 716 | wtBox = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 717 | wtBox.Add(wx.StaticText(wind,-1,'Restraint weight factor: '),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 718 | wtfactor = G2G.ValidatedTxtCtrl(wind,restData,'wtFactor',nDig=(10,2),typeHint=float) |
|---|
| 719 | wtBox.Add(wtfactor,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 720 | useData = wx.CheckBox(wind,-1,label=' Use?') |
|---|
| 721 | useData.Bind(wx.EVT_CHECKBOX, OnUseData) |
|---|
| 722 | useData.SetValue(restData['Use']) |
|---|
| 723 | wtBox.Add(useData,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 724 | if 'Bonds' in restData or 'Angles' in restData: |
|---|
| 725 | wtBox.Add(wx.StaticText(wind,-1,' Search range: '),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 726 | sRange = G2G.ValidatedTxtCtrl(wind,restData,'Range',nDig=(10,2),typeHint=float) |
|---|
| 727 | wtBox.Add(sRange,0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 728 | wtBox.Add(wx.StaticText(wind,-1,' x sum(atom radii)'),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 729 | return wtBox |
|---|
| 730 | |
|---|
| 731 | def OnRowSelect(event): |
|---|
| 732 | r,c = event.GetRow(),event.GetCol() |
|---|
| 733 | Obj = event.GetEventObject() |
|---|
| 734 | if r < 0 and c < 0: |
|---|
| 735 | if Obj.IsSelection(): |
|---|
| 736 | Obj.ClearSelection() |
|---|
| 737 | else: |
|---|
| 738 | for row in range(Obj.GetNumberRows()): |
|---|
| 739 | Obj.SelectRow(row,True) |
|---|
| 740 | elif c < 0: #only row clicks |
|---|
| 741 | if event.ControlDown(): |
|---|
| 742 | if r in Obj.GetSelectedRows(): |
|---|
| 743 | Obj.DeselectRow(r) |
|---|
| 744 | else: |
|---|
| 745 | Obj.SelectRow(r,True) |
|---|
| 746 | elif event.ShiftDown(): |
|---|
| 747 | indxs = Obj.GetSelectedRows() |
|---|
| 748 | Obj.ClearSelection() |
|---|
| 749 | ibeg = 0 |
|---|
| 750 | if indxs: |
|---|
| 751 | ibeg = indxs[-1] |
|---|
| 752 | for row in range(ibeg,r+1): |
|---|
| 753 | Obj.SelectRow(row,True) |
|---|
| 754 | else: |
|---|
| 755 | Obj.ClearSelection() |
|---|
| 756 | Obj.SelectRow(r,True) |
|---|
| 757 | |
|---|
| 758 | |
|---|
| 759 | def UpdateBondRestr(bondRestData): |
|---|
| 760 | |
|---|
| 761 | def OnCellChange(event): |
|---|
| 762 | r,c = event.GetRow(),event.GetCol() |
|---|
| 763 | try: |
|---|
| 764 | new = float(bondTable.GetValue(r,c)) |
|---|
| 765 | if new <= 0.: |
|---|
| 766 | raise ValueError |
|---|
| 767 | bondRestData['Bonds'][r][c] = new |
|---|
| 768 | except ValueError: |
|---|
| 769 | pass |
|---|
| 770 | wx.CallAfter(UpdateBondRestr,bondRestData) |
|---|
| 771 | |
|---|
| 772 | def OnChangeValue(event): |
|---|
| 773 | rows = GetSelectedRows(Bonds) |
|---|
| 774 | if not rows: |
|---|
| 775 | return |
|---|
| 776 | Bonds.ClearSelection() |
|---|
| 777 | val = bondList[rows[0]][2] |
|---|
| 778 | dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new value for bond',val,[0.,5.],'%.4f') |
|---|
| 779 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 780 | parm = dlg.GetValue() |
|---|
| 781 | for r in rows: |
|---|
| 782 | bondRestData['Bonds'][r][2] = parm |
|---|
| 783 | dlg.Destroy() |
|---|
| 784 | UpdateBondRestr(bondRestData) |
|---|
| 785 | |
|---|
| 786 | def OnChangeEsd(event): |
|---|
| 787 | rows = GetSelectedRows(Bonds) |
|---|
| 788 | if not rows: |
|---|
| 789 | return |
|---|
| 790 | Bonds.ClearSelection() |
|---|
| 791 | val = bondList[rows[0]][3] |
|---|
| 792 | dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for bond',val,[0.,1.],'%.4f') |
|---|
| 793 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 794 | parm = dlg.GetValue() |
|---|
| 795 | for r in rows: |
|---|
| 796 | bondRestData['Bonds'][r][3] = parm |
|---|
| 797 | dlg.Destroy() |
|---|
| 798 | UpdateBondRestr(bondRestData) |
|---|
| 799 | |
|---|
| 800 | def OnDeleteRestraint(event): |
|---|
| 801 | rows = GetSelectedRows(Bonds) |
|---|
| 802 | if not rows: |
|---|
| 803 | return |
|---|
| 804 | Bonds.ClearSelection() |
|---|
| 805 | rows.sort() |
|---|
| 806 | rows.reverse() |
|---|
| 807 | for row in rows: |
|---|
| 808 | bondList.remove(bondList[row]) |
|---|
| 809 | UpdateBondRestr(bondRestData) |
|---|
| 810 | |
|---|
| 811 | if BondRestr.GetSizer(): BondRestr.GetSizer().Clear(True) |
|---|
| 812 | mainSizer = wx.BoxSizer(wx.VERTICAL) |
|---|
| 813 | mainSizer.Add((5,5),0) |
|---|
| 814 | mainSizer.Add(WtBox(BondRestr,bondRestData),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 815 | |
|---|
| 816 | bondList = bondRestData['Bonds'] |
|---|
| 817 | if len(bondList) and len(bondList[0]) == 6: #patch |
|---|
| 818 | bondList = bondRestData['Bonds'] = [] |
|---|
| 819 | if len(bondList): |
|---|
| 820 | table = [] |
|---|
| 821 | rowLabels = [] |
|---|
| 822 | bad = [] |
|---|
| 823 | chisq = 0. |
|---|
| 824 | Types = [wg.GRID_VALUE_STRING,]+4*[wg.GRID_VALUE_FLOAT+':10,3',] |
|---|
| 825 | if 'macro' in General['Type']: |
|---|
| 826 | colLabels = ['(res) A - (res) B','calc','target','esd','delt/sig'] |
|---|
| 827 | for i,[indx,ops,obs,esd] in enumerate(bondList): |
|---|
| 828 | try: |
|---|
| 829 | atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4) |
|---|
| 830 | name = '' |
|---|
| 831 | for atom in atoms: |
|---|
| 832 | name += '('+atom[1]+atom[0].strip()+atom[2]+') '+atom[3]+' - ' |
|---|
| 833 | XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3)) |
|---|
| 834 | calc = G2mth.getRestDist(XYZ,Amat) |
|---|
| 835 | chisq += bondRestData['wtFactor']*((obs-calc)/esd)**2 |
|---|
| 836 | table.append([name[:-3],calc,obs,esd,(obs-calc)/esd]) |
|---|
| 837 | rowLabels.append(str(i)) |
|---|
| 838 | except KeyError: |
|---|
| 839 | print '**** WARNING - missing atom - restraint deleted ****' |
|---|
| 840 | bad.append(i) |
|---|
| 841 | else: |
|---|
| 842 | colLabels = ['A+SymOp - B+SymOp','calc','target','esd','delt/sig'] |
|---|
| 843 | for i,[indx,ops,obs,esd] in enumerate(bondList): |
|---|
| 844 | try: |
|---|
| 845 | names = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,ct-1) |
|---|
| 846 | XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3)) |
|---|
| 847 | XYZ = G2mth.getSyXYZ(XYZ,ops,SGData) |
|---|
| 848 | calc = G2mth.getRestDist(XYZ,Amat) |
|---|
| 849 | chisq += bondRestData['wtFactor']*((obs-calc)/esd)**2 |
|---|
| 850 | table.append([names[0]+'+('+ops[0]+') - '+names[1]+'+('+ops[1]+')',calc,obs,esd,(obs-calc)/esd]) |
|---|
| 851 | rowLabels.append(str(i)) |
|---|
| 852 | except KeyError: |
|---|
| 853 | print '**** WARNING - missing atom - restraint deleted ****' |
|---|
| 854 | bad.append(i) |
|---|
| 855 | if len(bad): |
|---|
| 856 | bad.reverse() |
|---|
| 857 | for ibad in bad: |
|---|
| 858 | del bondList[ibad] |
|---|
| 859 | if len(bondList): |
|---|
| 860 | bondTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types) |
|---|
| 861 | Bonds = G2G.GSGrid(BondRestr) |
|---|
| 862 | Bonds.SetTable(bondTable, True) |
|---|
| 863 | Bonds.AutoSizeColumns(False) |
|---|
| 864 | for r in range(len(bondList)): |
|---|
| 865 | for c in [0,1,4]: |
|---|
| 866 | Bonds.SetReadOnly(r,c,True) |
|---|
| 867 | Bonds.SetCellStyle(r,c,VERY_LIGHT_GREY,True) |
|---|
| 868 | Bonds.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect) |
|---|
| 869 | Bonds.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange) |
|---|
| 870 | G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2gd.wxID_RESTDELETE) |
|---|
| 871 | G2frame.Bind(wx.EVT_MENU, OnChangeValue, id=G2gd.wxID_RESRCHANGEVAL) |
|---|
| 872 | G2frame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2gd.wxID_RESTCHANGEESD) |
|---|
| 873 | mainSizer.Add(wx.StaticText(BondRestr,-1, |
|---|
| 874 | 'Bond restraints: sum(wt*(delt/sig)^2) = %.2f, mean(wt*(delt/sig)^2) = %.2f' \ |
|---|
| 875 | %(chisq,chisq/len(bondList))),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 876 | mainSizer.Add(Bonds,0,) |
|---|
| 877 | else: |
|---|
| 878 | mainSizer.Add(wx.StaticText(BondRestr,-1,'No bond distance restraints for this phase'),0,) |
|---|
| 879 | else: |
|---|
| 880 | mainSizer.Add(wx.StaticText(BondRestr,-1,'No bond distance restraints for this phase'),0,) |
|---|
| 881 | |
|---|
| 882 | BondRestr.SetSizer(mainSizer) |
|---|
| 883 | #Size = mainSizer.GetMinSize() |
|---|
| 884 | #print 'BondRestr',Size |
|---|
| 885 | #Size = mainSizer.Fit(BondRestr) |
|---|
| 886 | #Size[0] = 600 |
|---|
| 887 | #Size[1] = min(Size[1]+50,500) #make room for tab, but not too big |
|---|
| 888 | #BondRestr.SetSize(Size) |
|---|
| 889 | #Size[0] += 40 |
|---|
| 890 | #BondRestr.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1) |
|---|
| 891 | #BondRestr.Scroll(0,0) |
|---|
| 892 | G2phsGUI.SetPhaseWindow(BondRestr,mainSizer,Scroll=0) |
|---|
| 893 | |
|---|
| 894 | def UpdateAngleRestr(angleRestData): |
|---|
| 895 | |
|---|
| 896 | def OnCellChange(event): |
|---|
| 897 | r,c = event.GetRow(),event.GetCol() |
|---|
| 898 | try: |
|---|
| 899 | new = float(angleTable.GetValue(r,c)) |
|---|
| 900 | if new <= 0. or new > 180.: |
|---|
| 901 | raise ValueError |
|---|
| 902 | angleRestData['Angles'][r][c] = new |
|---|
| 903 | except ValueError: |
|---|
| 904 | pass |
|---|
| 905 | wx.CallAfter(UpdateAngleRestr,angleRestData) |
|---|
| 906 | |
|---|
| 907 | def OnChangeValue(event): |
|---|
| 908 | rows = GetSelectedRows(Angles) |
|---|
| 909 | if not rows: |
|---|
| 910 | return |
|---|
| 911 | Angles.ClearSelection() |
|---|
| 912 | val = angleList[rows[0]][2] |
|---|
| 913 | dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new value for angle',val,[0.,360.],'%.2f') |
|---|
| 914 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 915 | parm = dlg.GetValue() |
|---|
| 916 | for r in rows: |
|---|
| 917 | angleRestData['Angles'][r][2] = parm |
|---|
| 918 | dlg.Destroy() |
|---|
| 919 | UpdateAngleRestr(angleRestData) |
|---|
| 920 | |
|---|
| 921 | def OnChangeEsd(event): |
|---|
| 922 | rows = GetSelectedRows(Angles) |
|---|
| 923 | if not rows: |
|---|
| 924 | return |
|---|
| 925 | Angles.ClearSelection() |
|---|
| 926 | val = angleList[rows[0]][3] |
|---|
| 927 | dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for angle',val,[0.,5.],'%.2f') |
|---|
| 928 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 929 | parm = dlg.GetValue() |
|---|
| 930 | for r in rows: |
|---|
| 931 | angleRestData['Angles'][r][3] = parm |
|---|
| 932 | dlg.Destroy() |
|---|
| 933 | UpdateAngleRestr(angleRestData) |
|---|
| 934 | |
|---|
| 935 | def OnDeleteRestraint(event): |
|---|
| 936 | rows = GetSelectedRows(Angles) |
|---|
| 937 | if not rows: |
|---|
| 938 | return |
|---|
| 939 | rows.sort() |
|---|
| 940 | rows.reverse() |
|---|
| 941 | for row in rows: |
|---|
| 942 | angleList.remove(angleList[row]) |
|---|
| 943 | UpdateAngleRestr(angleRestData) |
|---|
| 944 | |
|---|
| 945 | if AngleRestr.GetSizer(): |
|---|
| 946 | AngleRestr.GetSizer().Clear(True) |
|---|
| 947 | mainSizer = wx.BoxSizer(wx.VERTICAL) |
|---|
| 948 | mainSizer.Add((5,5),0) |
|---|
| 949 | mainSizer.Add(WtBox(AngleRestr,angleRestData),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 950 | |
|---|
| 951 | angleList = angleRestData['Angles'] |
|---|
| 952 | if len(angleList): |
|---|
| 953 | table = [] |
|---|
| 954 | rowLabels = [] |
|---|
| 955 | bad = [] |
|---|
| 956 | chisq = 0. |
|---|
| 957 | Types = [wg.GRID_VALUE_STRING,]+4*[wg.GRID_VALUE_FLOAT+':10,2',] |
|---|
| 958 | if 'macro' in General['Type']: |
|---|
| 959 | colLabels = ['(res) A - (res) B - (res) C','calc','target','esd','delt/sig'] |
|---|
| 960 | for i,[indx,ops,obs,esd] in enumerate(angleList): |
|---|
| 961 | try: |
|---|
| 962 | atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4) |
|---|
| 963 | name = '' |
|---|
| 964 | for atom in atoms: |
|---|
| 965 | name += '('+atom[1]+atom[0].strip()+atom[2]+') '+atom[3]+' - ' |
|---|
| 966 | XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3)) |
|---|
| 967 | calc = G2mth.getRestAngle(XYZ,Amat) |
|---|
| 968 | chisq += angleRestData['wtFactor']*((obs-calc)/esd)**2 |
|---|
| 969 | table.append([name[:-3],calc,obs,esd,(obs-calc)/esd]) |
|---|
| 970 | rowLabels.append(str(i)) |
|---|
| 971 | except KeyError: |
|---|
| 972 | print '**** WARNING - missing atom - restraint deleted ****' |
|---|
| 973 | bad.append(i) |
|---|
| 974 | else: |
|---|
| 975 | colLabels = ['A+SymOp - B+SymOp - C+SymOp','calc','target','esd','delt/sig'] |
|---|
| 976 | for i,[indx,ops,obs,esd] in enumerate(angleList): |
|---|
| 977 | try: |
|---|
| 978 | atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,ct-1) |
|---|
| 979 | name = atoms[0]+'+('+ops[0]+') - '+atoms[1]+'+('+ops[1]+') - '+atoms[2]+ \ |
|---|
| 980 | '+('+ops[2]+')' |
|---|
| 981 | XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3)) |
|---|
| 982 | XYZ = G2mth.getSyXYZ(XYZ,ops,SGData) |
|---|
| 983 | calc = G2mth.getRestAngle(XYZ,Amat) |
|---|
| 984 | chisq += angleRestData['wtFactor']*((obs-calc)/esd)**2 |
|---|
| 985 | table.append([name,calc,obs,esd,(obs-calc)/esd]) |
|---|
| 986 | rowLabels.append(str(i)) |
|---|
| 987 | except KeyError: |
|---|
| 988 | print '**** WARNING - missing atom - restraint deleted ****' |
|---|
| 989 | bad.append(i) |
|---|
| 990 | if len(bad): |
|---|
| 991 | bad.reverse() |
|---|
| 992 | for ibad in bad: |
|---|
| 993 | del angleList[ibad] |
|---|
| 994 | if len(angleList): |
|---|
| 995 | angleTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types) |
|---|
| 996 | Angles = G2G.GSGrid(AngleRestr) |
|---|
| 997 | Angles.SetTable(angleTable, True) |
|---|
| 998 | Angles.AutoSizeColumns(False) |
|---|
| 999 | for r in range(len(angleList)): |
|---|
| 1000 | for c in [0,1,4]: |
|---|
| 1001 | Angles.SetReadOnly(r,c,True) |
|---|
| 1002 | Angles.SetCellStyle(r,c,VERY_LIGHT_GREY,True) |
|---|
| 1003 | Angles.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect) |
|---|
| 1004 | Angles.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange) |
|---|
| 1005 | G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2gd.wxID_RESTDELETE) |
|---|
| 1006 | G2frame.Bind(wx.EVT_MENU, OnChangeValue, id=G2gd.wxID_RESRCHANGEVAL) |
|---|
| 1007 | G2frame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2gd.wxID_RESTCHANGEESD) |
|---|
| 1008 | mainSizer.Add(wx.StaticText(AngleRestr,-1, |
|---|
| 1009 | 'Angle restraints: sum(wt*(delt/sig)^2) = %.2f, mean(wt*(delt/sig)^2) = %.2f' \ |
|---|
| 1010 | %(chisq,chisq/len(angleList))),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1011 | mainSizer.Add(Angles,0,) |
|---|
| 1012 | else: |
|---|
| 1013 | mainSizer.Add(wx.StaticText(AngleRestr,-1,'No bond angle restraints for this phase'),0,) |
|---|
| 1014 | else: |
|---|
| 1015 | mainSizer.Add(wx.StaticText(AngleRestr,-1,'No bond angle restraints for this phase'),0,) |
|---|
| 1016 | |
|---|
| 1017 | AngleRestr.SetSizer(mainSizer) |
|---|
| 1018 | Size = mainSizer.Fit(AngleRestr) |
|---|
| 1019 | Size[0] = 600 |
|---|
| 1020 | Size[1] = min(Size[1]+50,500) #make room for tab, but not too big |
|---|
| 1021 | AngleRestr.SetSize(Size) |
|---|
| 1022 | AngleRestr.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1) |
|---|
| 1023 | |
|---|
| 1024 | def UpdatePlaneRestr(planeRestData): |
|---|
| 1025 | |
|---|
| 1026 | items = G2frame.dataWindow.RestraintEdit.GetMenuItems() |
|---|
| 1027 | for item in items: |
|---|
| 1028 | if item.GetLabel() in ['Change value']: |
|---|
| 1029 | item.Enable(False) |
|---|
| 1030 | |
|---|
| 1031 | def OnCellChange(event): |
|---|
| 1032 | r,c = event.GetRow(),event.GetCol() |
|---|
| 1033 | try: |
|---|
| 1034 | new = float(planeTable.GetValue(r,c)) |
|---|
| 1035 | if new <= 0.: |
|---|
| 1036 | raise ValueError |
|---|
| 1037 | planeRestData['Planes'][r][c] = new |
|---|
| 1038 | except ValueError: |
|---|
| 1039 | pass |
|---|
| 1040 | wx.CallAfter(UpdatePlaneRestr,planeRestData) |
|---|
| 1041 | |
|---|
| 1042 | def OnChangeEsd(event): |
|---|
| 1043 | rows = GetSelectedRows(Planes) |
|---|
| 1044 | if not rows: |
|---|
| 1045 | return |
|---|
| 1046 | Planes.ClearSelection() |
|---|
| 1047 | val = planeList[rows[0]][3] |
|---|
| 1048 | dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for plane',val,[0.,5.],'%.2f') |
|---|
| 1049 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1050 | parm = dlg.GetValue() |
|---|
| 1051 | for r in rows: |
|---|
| 1052 | planeRestData['Planes'][r][3] = parm |
|---|
| 1053 | dlg.Destroy() |
|---|
| 1054 | UpdatePlaneRestr(planeRestData) |
|---|
| 1055 | |
|---|
| 1056 | def OnDeleteRestraint(event): |
|---|
| 1057 | rows = GetSelectedRows(Planes) |
|---|
| 1058 | if not rows: |
|---|
| 1059 | return |
|---|
| 1060 | rows.sort() |
|---|
| 1061 | rows.reverse() |
|---|
| 1062 | for row in rows: |
|---|
| 1063 | planeList.remove(planeList[row]) |
|---|
| 1064 | UpdatePlaneRestr(planeRestData) |
|---|
| 1065 | |
|---|
| 1066 | if PlaneRestr.GetSizer(): |
|---|
| 1067 | PlaneRestr.GetSizer().Clear(True) |
|---|
| 1068 | mainSizer = wx.BoxSizer(wx.VERTICAL) |
|---|
| 1069 | mainSizer.Add((5,5),0) |
|---|
| 1070 | mainSizer.Add(WtBox(PlaneRestr,planeRestData),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1071 | |
|---|
| 1072 | planeList = planeRestData['Planes'] |
|---|
| 1073 | if len(planeList): |
|---|
| 1074 | table = [] |
|---|
| 1075 | rowLabels = [] |
|---|
| 1076 | bad = [] |
|---|
| 1077 | chisq = 0. |
|---|
| 1078 | Types = [wg.GRID_VALUE_STRING,]+3*[wg.GRID_VALUE_FLOAT+':10,2',] |
|---|
| 1079 | if 'macro' in General['Type']: |
|---|
| 1080 | colLabels = ['(res) atom','calc','target','esd'] |
|---|
| 1081 | for i,[indx,ops,obs,esd] in enumerate(planeList): |
|---|
| 1082 | try: |
|---|
| 1083 | atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4) |
|---|
| 1084 | name = '' |
|---|
| 1085 | for a,atom in enumerate(atoms): |
|---|
| 1086 | name += '('+atom[1]+atom[0].strip()+atom[2]+') '+atom[3]+' - ' |
|---|
| 1087 | if (a+1)%3 == 0: |
|---|
| 1088 | name += '\n' |
|---|
| 1089 | XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3)) |
|---|
| 1090 | calc = G2mth.getRestPlane(XYZ,Amat) |
|---|
| 1091 | chisq += planeRestData['wtFactor']*((calc)/esd)**2 |
|---|
| 1092 | table.append([name[:-3],calc,obs,esd]) |
|---|
| 1093 | rowLabels.append(str(i)) |
|---|
| 1094 | except KeyError: |
|---|
| 1095 | print '**** WARNING - missing atom - restraint deleted ****' |
|---|
| 1096 | bad.append(i) |
|---|
| 1097 | else: |
|---|
| 1098 | colLabels = ['atom+SymOp','calc','target','esd'] |
|---|
| 1099 | for i,[indx,ops,obs,esd] in enumerate(planeList): |
|---|
| 1100 | try: |
|---|
| 1101 | atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,ct-1) |
|---|
| 1102 | XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3)) |
|---|
| 1103 | XYZ = G2mth.getSyXYZ(XYZ,ops,SGData) |
|---|
| 1104 | calc = G2mth.getRestPlane(XYZ,Amat) |
|---|
| 1105 | chisq += planeRestData['wtFactor']*((calc)/esd)**2 |
|---|
| 1106 | name = '' |
|---|
| 1107 | for a,atom in enumerate(atoms): |
|---|
| 1108 | name += atom+'+ ('+ops[a]+'),' |
|---|
| 1109 | if (a+1)%3 == 0: |
|---|
| 1110 | name += '\n' |
|---|
| 1111 | table.append([name[:-1],calc,obs,esd]) |
|---|
| 1112 | rowLabels.append(str(i)) |
|---|
| 1113 | except KeyError: |
|---|
| 1114 | print '**** WARNING - missing atom - restraint deleted ****' |
|---|
| 1115 | bad.append(i) |
|---|
| 1116 | if len(bad): |
|---|
| 1117 | bad.reverse() |
|---|
| 1118 | for ibad in bad: |
|---|
| 1119 | del planeList[ibad] |
|---|
| 1120 | if len(planeList): |
|---|
| 1121 | planeTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types) |
|---|
| 1122 | Planes = G2G.GSGrid(PlaneRestr) |
|---|
| 1123 | Planes.SetTable(planeTable, True) |
|---|
| 1124 | Planes.AutoSizeColumns(False) |
|---|
| 1125 | Planes.AutoSizeRows(False) |
|---|
| 1126 | for r in range(len(planeList)): |
|---|
| 1127 | for c in range(3): |
|---|
| 1128 | Planes.SetReadOnly(r,c,True) |
|---|
| 1129 | Planes.SetCellStyle(r,c,VERY_LIGHT_GREY,True) |
|---|
| 1130 | Planes.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect) |
|---|
| 1131 | Planes.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange) |
|---|
| 1132 | G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2gd.wxID_RESTDELETE) |
|---|
| 1133 | G2frame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2gd.wxID_RESTCHANGEESD) |
|---|
| 1134 | mainSizer.Add(wx.StaticText(PlaneRestr,-1, |
|---|
| 1135 | 'Plane restraints: sum(wt*(delt/sig)^2) = %.2f, mean(wt*(delt/sig)^2) = %.2f' \ |
|---|
| 1136 | %(chisq,chisq/len(planeList))),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1137 | mainSizer.Add(Planes,0,) |
|---|
| 1138 | else: |
|---|
| 1139 | mainSizer.Add(wx.StaticText(PlaneRestr,-1,'No plane restraints for this phase'),0,) |
|---|
| 1140 | else: |
|---|
| 1141 | mainSizer.Add(wx.StaticText(PlaneRestr,-1,'No plane restraints for this phase'),0,) |
|---|
| 1142 | |
|---|
| 1143 | PlaneRestr.SetSizer(mainSizer) |
|---|
| 1144 | Size = mainSizer.Fit(PlaneRestr) |
|---|
| 1145 | Size[0] = 600 |
|---|
| 1146 | Size[1] = min(Size[1]+50,500) #make room for tab, but not too big |
|---|
| 1147 | PlaneRestr.SetSize(Size) |
|---|
| 1148 | PlaneRestr.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1) |
|---|
| 1149 | |
|---|
| 1150 | def UpdateChiralRestr(chiralRestData): |
|---|
| 1151 | |
|---|
| 1152 | def OnCellChange(event): |
|---|
| 1153 | r,c = event.GetRow(),event.GetCol() |
|---|
| 1154 | try: |
|---|
| 1155 | new = float(volumeTable.GetValue(r,c)) |
|---|
| 1156 | if new <= 0.: |
|---|
| 1157 | raise ValueError |
|---|
| 1158 | chiralRestData['Volumes'][r][c] = new |
|---|
| 1159 | except ValueError: |
|---|
| 1160 | pass |
|---|
| 1161 | wx.CallAfter(UpdateChiralRestr,chiralRestData) |
|---|
| 1162 | |
|---|
| 1163 | def OnDeleteRestraint(event): |
|---|
| 1164 | rows = GetSelectedRows(Volumes) |
|---|
| 1165 | if not rows: |
|---|
| 1166 | return |
|---|
| 1167 | rows.sort() |
|---|
| 1168 | rows.reverse() |
|---|
| 1169 | for row in rows: |
|---|
| 1170 | volumeList.remove(volumeList[row]) |
|---|
| 1171 | UpdateChiralRestr(chiralRestData) |
|---|
| 1172 | |
|---|
| 1173 | def OnChangeValue(event): |
|---|
| 1174 | rows = GetSelectedRows(Volumes) |
|---|
| 1175 | if not rows: |
|---|
| 1176 | return |
|---|
| 1177 | Volumes.ClearSelection() |
|---|
| 1178 | val = volumeList[rows[0]][2] |
|---|
| 1179 | dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new value for chiral volume',val,[0.,360.],'%.2f') |
|---|
| 1180 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1181 | parm = dlg.GetValue() |
|---|
| 1182 | for r in rows: |
|---|
| 1183 | chiralRestData['Volumes'][r][2] = parm |
|---|
| 1184 | dlg.Destroy() |
|---|
| 1185 | UpdateChiralRestr(chiralRestData) |
|---|
| 1186 | |
|---|
| 1187 | def OnChangeEsd(event): |
|---|
| 1188 | rows = GetSelectedRows(Volumes) |
|---|
| 1189 | if not rows: |
|---|
| 1190 | return |
|---|
| 1191 | Volumes.ClearSelection() |
|---|
| 1192 | val = volumeList[rows[0]][3] |
|---|
| 1193 | dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for chiral volume',val,[0.,5.],'%.2f') |
|---|
| 1194 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1195 | parm = dlg.GetValue() |
|---|
| 1196 | for r in rows: |
|---|
| 1197 | chiralRestData['Volumes'][r][3] = parm |
|---|
| 1198 | dlg.Destroy() |
|---|
| 1199 | UpdateChiralRestr(chiralRestData) |
|---|
| 1200 | |
|---|
| 1201 | if ChiralRestr.GetSizer(): ChiralRestr.GetSizer().Clear(True) |
|---|
| 1202 | mainSizer = wx.BoxSizer(wx.VERTICAL) |
|---|
| 1203 | mainSizer.Add((5,5),0) |
|---|
| 1204 | mainSizer.Add(WtBox(ChiralRestr,chiralRestData),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1205 | |
|---|
| 1206 | volumeList = chiralRestData['Volumes'] |
|---|
| 1207 | if len(volumeList): |
|---|
| 1208 | table = [] |
|---|
| 1209 | rowLabels = [] |
|---|
| 1210 | bad = [] |
|---|
| 1211 | chisq = 0. |
|---|
| 1212 | Types = [wg.GRID_VALUE_STRING,]+4*[wg.GRID_VALUE_FLOAT+':10,2',] |
|---|
| 1213 | if 'macro' in General['Type']: |
|---|
| 1214 | colLabels = ['(res) O (res) A (res) B (res) C','calc','target','esd','delt/sig'] |
|---|
| 1215 | for i,[indx,ops,obs,esd] in enumerate(volumeList): |
|---|
| 1216 | try: |
|---|
| 1217 | atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4) |
|---|
| 1218 | name = '' |
|---|
| 1219 | for atom in atoms: |
|---|
| 1220 | name += '('+atom[1]+atom[0].strip()+atom[2]+') '+atom[3]+' ' |
|---|
| 1221 | XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3)) |
|---|
| 1222 | calc = G2mth.getRestChiral(XYZ,Amat) |
|---|
| 1223 | chisq += chiralRestData['wtFactor']*((obs-calc)/esd)**2 |
|---|
| 1224 | table.append([name,calc,obs,esd,(obs-calc)/esd]) |
|---|
| 1225 | rowLabels.append(str(i)) |
|---|
| 1226 | except KeyError: |
|---|
| 1227 | print '**** WARNING - missing atom - restraint deleted ****' |
|---|
| 1228 | bad.append(i) |
|---|
| 1229 | else: |
|---|
| 1230 | colLabels = ['O+SymOp A+SymOp B+SymOp C+SymOp)','calc','target','esd','delt/sig'] |
|---|
| 1231 | for i,[indx,ops,obs,esd] in enumerate(volumeList): |
|---|
| 1232 | try: |
|---|
| 1233 | atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,ct-1) |
|---|
| 1234 | name = atoms[0]+'+('+ops[0]+') '+atoms[1]+'+('+ops[1]+') '+atoms[2]+ \ |
|---|
| 1235 | '+('+ops[2]+') '+atoms[3]+'+('+ops[3]+')' |
|---|
| 1236 | XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3)) |
|---|
| 1237 | XYZ = G2mth.getSyXYZ(XYZ,ops,SGData) |
|---|
| 1238 | calc = G2mth.getRestChiral(XYZ,Amat) |
|---|
| 1239 | chisq += chiralRestData['wtFactor']*((obs-calc)/esd)**2 |
|---|
| 1240 | table.append([name,calc,obs,esd,(obs-calc)/esd]) |
|---|
| 1241 | rowLabels.append(str(i)) |
|---|
| 1242 | except KeyError: |
|---|
| 1243 | print '**** WARNING - missing atom - restraint deleted ****' |
|---|
| 1244 | bad.append(i) |
|---|
| 1245 | if len(bad): |
|---|
| 1246 | bad.reverse() |
|---|
| 1247 | for ibad in bad: |
|---|
| 1248 | del volumeList[ibad] |
|---|
| 1249 | if len(volumeList): |
|---|
| 1250 | volumeTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types) |
|---|
| 1251 | Volumes = G2G.GSGrid(ChiralRestr) |
|---|
| 1252 | Volumes.SetTable(volumeTable, True) |
|---|
| 1253 | Volumes.AutoSizeColumns(False) |
|---|
| 1254 | for r in range(len(volumeList)): |
|---|
| 1255 | for c in [0,1,4]: |
|---|
| 1256 | Volumes.SetReadOnly(r,c,True) |
|---|
| 1257 | Volumes.SetCellStyle(r,c,VERY_LIGHT_GREY,True) |
|---|
| 1258 | Volumes.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect) |
|---|
| 1259 | Volumes.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange) |
|---|
| 1260 | G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2gd.wxID_RESTDELETE) |
|---|
| 1261 | G2frame.Bind(wx.EVT_MENU, OnChangeValue, id=G2gd.wxID_RESRCHANGEVAL) |
|---|
| 1262 | G2frame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2gd.wxID_RESTCHANGEESD) |
|---|
| 1263 | mainSizer.Add(wx.StaticText(ChiralRestr,-1, |
|---|
| 1264 | 'Chiral volume restraints: sum(wt*(delt/sig)^2) = %.2f, mean(wt*(delt/sig)^2) = %.2f' \ |
|---|
| 1265 | %(chisq,chisq/len(volumeList))),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1266 | mainSizer.Add(Volumes,0,) |
|---|
| 1267 | else: |
|---|
| 1268 | mainSizer.Add(wx.StaticText(ChiralRestr,-1,'No chiral volume restraints for this phase'),0,) |
|---|
| 1269 | else: |
|---|
| 1270 | mainSizer.Add(wx.StaticText(ChiralRestr,-1,'No chiral volume restraints for this phase'),0,) |
|---|
| 1271 | |
|---|
| 1272 | ChiralRestr.SetSizer(mainSizer) |
|---|
| 1273 | Size = mainSizer.Fit(ChiralRestr) |
|---|
| 1274 | Size[0] = 600 |
|---|
| 1275 | Size[1] = min(Size[1]+50,500) #make room for tab, but not too big |
|---|
| 1276 | ChiralRestr.SetSize(Size) |
|---|
| 1277 | ChiralRestr.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1) |
|---|
| 1278 | |
|---|
| 1279 | def UpdateTorsionRestr(torsionRestData): |
|---|
| 1280 | |
|---|
| 1281 | def OnCellChange(event): |
|---|
| 1282 | r,c = event.GetRow(),event.GetCol() |
|---|
| 1283 | try: |
|---|
| 1284 | new = float(torsionTable.GetValue(r,c)) |
|---|
| 1285 | if new <= 0. or new > 5.: |
|---|
| 1286 | raise ValueError |
|---|
| 1287 | torsionRestData['Torsions'][r][3] = new #only esd is editable |
|---|
| 1288 | except ValueError: |
|---|
| 1289 | pass |
|---|
| 1290 | wx.CallAfter(UpdateTorsionRestr,torsionRestData) |
|---|
| 1291 | |
|---|
| 1292 | def OnDeleteRestraint(event): |
|---|
| 1293 | rows = GetSelectedRows(TorsionRestr.Torsions) |
|---|
| 1294 | if not rows: |
|---|
| 1295 | return |
|---|
| 1296 | rows.sort() |
|---|
| 1297 | rows.reverse() |
|---|
| 1298 | for row in rows: |
|---|
| 1299 | torsionList.remove(torsionList[row]) |
|---|
| 1300 | wx.CallAfter(UpdateTorsionRestr,torsionRestData) |
|---|
| 1301 | |
|---|
| 1302 | def OnChangeEsd(event): |
|---|
| 1303 | rows = GetSelectedRows(TorsionRestr.Torsions) |
|---|
| 1304 | if not rows: |
|---|
| 1305 | return |
|---|
| 1306 | TorsionRestr.Torsions.ClearSelection() |
|---|
| 1307 | val = torsionList[rows[0]][4] |
|---|
| 1308 | dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for torsion restraints',val,[0.,5.],'%.2f') |
|---|
| 1309 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1310 | parm = dlg.GetValue() |
|---|
| 1311 | for r in rows: |
|---|
| 1312 | torsionRestData['Torsions'][r][4] = parm |
|---|
| 1313 | dlg.Destroy() |
|---|
| 1314 | wx.CallAfter(UpdateTorsionRestr,torsionRestData) |
|---|
| 1315 | |
|---|
| 1316 | if TorsionRestr.GetSizer(): TorsionRestr.GetSizer().Clear(True) |
|---|
| 1317 | mainSizer = wx.BoxSizer(wx.VERTICAL) |
|---|
| 1318 | mainSizer.Add((5,5),0) |
|---|
| 1319 | mainSizer.Add(WtBox(TorsionRestr,torsionRestData),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1320 | |
|---|
| 1321 | coeffDict = torsionRestData['Coeff'] |
|---|
| 1322 | torsionList = torsionRestData['Torsions'] |
|---|
| 1323 | if len(torsionList): |
|---|
| 1324 | table = [] |
|---|
| 1325 | rowLabels = [] |
|---|
| 1326 | bad = [] |
|---|
| 1327 | chisq = 0. |
|---|
| 1328 | Types = 2*[wg.GRID_VALUE_STRING,]+4*[wg.GRID_VALUE_FLOAT+':10,2',] |
|---|
| 1329 | if 'macro' in General['Type']: |
|---|
| 1330 | colLabels = ['(res) A B C D','coef name','torsion','obs E','restr','esd'] |
|---|
| 1331 | for i,[indx,ops,cofName,esd] in enumerate(torsionList): |
|---|
| 1332 | try: |
|---|
| 1333 | atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4) |
|---|
| 1334 | name = '('+atoms[2][1]+atoms[2][0].strip()+atoms[2][2]+')' |
|---|
| 1335 | for atom in atoms: |
|---|
| 1336 | name += ' '+atom[3] |
|---|
| 1337 | XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3)) |
|---|
| 1338 | tor = G2mth.getRestTorsion(XYZ,Amat) |
|---|
| 1339 | restr,calc = G2mth.calcTorsionEnergy(tor,coeffDict[cofName]) |
|---|
| 1340 | chisq += torsionRestData['wtFactor']*(restr/esd)**2 |
|---|
| 1341 | table.append([name,cofName,tor,calc,restr,esd]) |
|---|
| 1342 | rowLabels.append(str(i)) |
|---|
| 1343 | except KeyError: |
|---|
| 1344 | print '**** WARNING - missing atom - restraint deleted ****' |
|---|
| 1345 | bad.append(i) |
|---|
| 1346 | if len(bad): |
|---|
| 1347 | bad.reverse() |
|---|
| 1348 | for ibad in bad: |
|---|
| 1349 | del torsionList[ibad] |
|---|
| 1350 | if len(torsionList): |
|---|
| 1351 | torsionTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types) |
|---|
| 1352 | TorsionRestr.Torsions = G2G.GSGrid(TorsionRestr) |
|---|
| 1353 | TorsionRestr.Torsions.SetTable(torsionTable, True) |
|---|
| 1354 | TorsionRestr.Torsions.AutoSizeColumns(False) |
|---|
| 1355 | for r in range(len(torsionList)): |
|---|
| 1356 | for c in range(5): |
|---|
| 1357 | TorsionRestr.Torsions.SetReadOnly(r,c,True) |
|---|
| 1358 | TorsionRestr.Torsions.SetCellStyle(r,c,VERY_LIGHT_GREY,True) |
|---|
| 1359 | TorsionRestr.Torsions.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect) |
|---|
| 1360 | TorsionRestr.Torsions.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange) |
|---|
| 1361 | G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2gd.wxID_RESTDELETE) |
|---|
| 1362 | G2frame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2gd.wxID_RESTCHANGEESD) |
|---|
| 1363 | mainSizer.Add(wx.StaticText(TorsionRestr,-1, |
|---|
| 1364 | 'Torsion restraints: sum(wt*(delt/sig)^2) = %.2f, mean(wt*(delt/sig)^2) = %.2f' \ |
|---|
| 1365 | %(chisq,chisq/len(torsionList))),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1366 | mainSizer.Add(TorsionRestr.Torsions,0,) |
|---|
| 1367 | |
|---|
| 1368 | mainSizer.Add((5,5)) |
|---|
| 1369 | mainSizer.Add(wx.StaticText(TorsionRestr,-1,'Torsion function coefficients:'),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1370 | table = [] |
|---|
| 1371 | rowLabels = [] |
|---|
| 1372 | Types = 9*[wg.GRID_VALUE_FLOAT+':10,4',] |
|---|
| 1373 | colLabels = ['Mag A','Pos A','Width A','Mag B','Pos B','Width B','Mag C','Pos C','Width C'] |
|---|
| 1374 | for item in coeffDict: |
|---|
| 1375 | rowLabels.append(item) |
|---|
| 1376 | table.append(coeffDict[item]) |
|---|
| 1377 | coeffTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types) |
|---|
| 1378 | Coeff = G2G.GSGrid(TorsionRestr) |
|---|
| 1379 | Coeff.SetTable(coeffTable, True) |
|---|
| 1380 | Coeff.AutoSizeColumns(False) |
|---|
| 1381 | for r in range(len(coeffDict)): |
|---|
| 1382 | for c in range(9): |
|---|
| 1383 | Coeff.SetReadOnly(r,c,True) |
|---|
| 1384 | Coeff.SetCellStyle(r,c,VERY_LIGHT_GREY,True) |
|---|
| 1385 | mainSizer.Add(Coeff,0,) |
|---|
| 1386 | else: |
|---|
| 1387 | mainSizer.Add(wx.StaticText(TorsionRestr,-1,'No torsion restraints for this phase'),0,) |
|---|
| 1388 | else: |
|---|
| 1389 | mainSizer.Add(wx.StaticText(TorsionRestr,-1,'No torsion restraints for this phase'),0,) |
|---|
| 1390 | |
|---|
| 1391 | TorsionRestr.SetSizer(mainSizer) |
|---|
| 1392 | Size = mainSizer.Fit(TorsionRestr) |
|---|
| 1393 | Size[0] = 600 |
|---|
| 1394 | Size[1] = min(Size[1]+50,500) #make room for tab, but not too big |
|---|
| 1395 | TorsionRestr.SetSize(Size) |
|---|
| 1396 | TorsionRestr.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1) |
|---|
| 1397 | |
|---|
| 1398 | def UpdateRamaRestr(ramaRestData): |
|---|
| 1399 | |
|---|
| 1400 | def OnCellChange(event): |
|---|
| 1401 | r,c = event.GetRow(),event.GetCol() |
|---|
| 1402 | try: |
|---|
| 1403 | new = float(ramaTable.GetValue(r,c)) |
|---|
| 1404 | if new <= 0. or new > 5.: |
|---|
| 1405 | raise ValueError |
|---|
| 1406 | ramaRestData['Ramas'][r][4] = new #only esd is editable |
|---|
| 1407 | except ValueError: |
|---|
| 1408 | pass |
|---|
| 1409 | wx.CallAfter(UpdateRamaRestr,ramaRestData) |
|---|
| 1410 | |
|---|
| 1411 | def OnDeleteRestraint(event): |
|---|
| 1412 | rows = GetSelectedRows(RamaRestr.Ramas) |
|---|
| 1413 | if not rows: |
|---|
| 1414 | return |
|---|
| 1415 | rows.sort() |
|---|
| 1416 | rows.reverse() |
|---|
| 1417 | for row in rows: |
|---|
| 1418 | ramaList.remove(ramaList[row]) |
|---|
| 1419 | UpdateRamaRestr(ramaRestData) |
|---|
| 1420 | |
|---|
| 1421 | def OnChangeEsd(event): |
|---|
| 1422 | rows = GetSelectedRows(RamaRestr.Ramas) |
|---|
| 1423 | if not rows: |
|---|
| 1424 | return |
|---|
| 1425 | RamaRestr.Ramas.ClearSelection() |
|---|
| 1426 | val = ramaList[rows[0]][4] |
|---|
| 1427 | dlg = G2G.SingleFloatDialog(G2frame,'New value','Enter new esd for energy',val,[0.,5.],'%.2f') |
|---|
| 1428 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1429 | parm = dlg.GetValue() |
|---|
| 1430 | for r in rows: |
|---|
| 1431 | ramaRestData['Ramas'][r][4] = parm |
|---|
| 1432 | dlg.Destroy() |
|---|
| 1433 | UpdateRamaRestr(ramaRestData) |
|---|
| 1434 | |
|---|
| 1435 | if RamaRestr.GetSizer(): RamaRestr.GetSizer().Clear(True) |
|---|
| 1436 | mainSizer = wx.BoxSizer(wx.VERTICAL) |
|---|
| 1437 | mainSizer.Add((5,5),0) |
|---|
| 1438 | mainSizer.Add(WtBox(RamaRestr,ramaRestData),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1439 | |
|---|
| 1440 | ramaList = ramaRestData['Ramas'] |
|---|
| 1441 | coeffDict = ramaRestData['Coeff'] |
|---|
| 1442 | if len(ramaList): |
|---|
| 1443 | mainSizer.Add(wx.StaticText(RamaRestr,-1,'Ramachandran restraints:'),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1444 | table = [] |
|---|
| 1445 | rowLabels = [] |
|---|
| 1446 | bad = [] |
|---|
| 1447 | chisq = 0. |
|---|
| 1448 | Types = 2*[wg.GRID_VALUE_STRING,]+5*[wg.GRID_VALUE_FLOAT+':10,2',] |
|---|
| 1449 | if 'macro' in General['Type']: |
|---|
| 1450 | colLabels = ['(res) A B C D E','coef name','phi','psi','obs E','restr','esd'] |
|---|
| 1451 | for i,[indx,ops,cofName,esd] in enumerate(ramaList): |
|---|
| 1452 | try: |
|---|
| 1453 | atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,0,4) |
|---|
| 1454 | name = '('+atoms[3][1]+atoms[3][0].strip()+atoms[3][2]+')' |
|---|
| 1455 | for atom in atoms: |
|---|
| 1456 | name += ' '+atom[3] |
|---|
| 1457 | XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3)) |
|---|
| 1458 | phi,psi = G2mth.getRestRama(XYZ,Amat) |
|---|
| 1459 | restr,calc = G2mth.calcRamaEnergy(phi,psi,coeffDict[cofName]) |
|---|
| 1460 | chisq += ramaRestData['wtFactor']*(restr/esd)**2 |
|---|
| 1461 | table.append([name,cofName,phi,psi,calc,restr,esd]) |
|---|
| 1462 | rowLabels.append(str(i)) |
|---|
| 1463 | except KeyError: |
|---|
| 1464 | print '**** WARNING - missing atom - restraint deleted ****' |
|---|
| 1465 | bad.append(i) |
|---|
| 1466 | if len(bad): |
|---|
| 1467 | bad.reverse() |
|---|
| 1468 | for ibad in bad: |
|---|
| 1469 | del ramaList[ibad] |
|---|
| 1470 | if len(ramaList): |
|---|
| 1471 | ramaTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types) |
|---|
| 1472 | RamaRestr.Ramas = G2G.GSGrid(RamaRestr) |
|---|
| 1473 | RamaRestr.Ramas.SetTable(ramaTable, True) |
|---|
| 1474 | RamaRestr.Ramas.AutoSizeColumns(False) |
|---|
| 1475 | for r in range(len(ramaList)): |
|---|
| 1476 | for c in range(6): |
|---|
| 1477 | RamaRestr.Ramas.SetReadOnly(r,c,True) |
|---|
| 1478 | RamaRestr.Ramas.SetCellStyle(r,c,VERY_LIGHT_GREY,True) |
|---|
| 1479 | RamaRestr.Ramas.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect) |
|---|
| 1480 | RamaRestr.Ramas.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange) |
|---|
| 1481 | G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2gd.wxID_RESTDELETE) |
|---|
| 1482 | G2frame.Bind(wx.EVT_MENU, OnChangeEsd, id=G2gd.wxID_RESTCHANGEESD) |
|---|
| 1483 | mainSizer.Add(wx.StaticText(RamaRestr,-1, |
|---|
| 1484 | 'Ramachandran restraints: sum(wt*(delt/sig)^2) = %.2f, mean(wt*(delt/sig)^2) = %.2f' \ |
|---|
| 1485 | %(chisq,chisq/len(ramaList))),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1486 | mainSizer.Add(RamaRestr.Ramas,0,) |
|---|
| 1487 | else: |
|---|
| 1488 | mainSizer.Add(wx.StaticText(RamaRestr,-1,'No Ramachandran restraints for this phase'),0,) |
|---|
| 1489 | else: |
|---|
| 1490 | mainSizer.Add(wx.StaticText(RamaRestr,-1,'No Ramachandran restraints for this phase'),0,) |
|---|
| 1491 | mainSizer.Add((5,5)) |
|---|
| 1492 | mainSizer.Add(wx.StaticText(RamaRestr,-1,'Ramachandran function coefficients:'),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1493 | if len(coeffDict): |
|---|
| 1494 | table = [] |
|---|
| 1495 | rowLabels = [] |
|---|
| 1496 | Types = 6*[wg.GRID_VALUE_FLOAT+':10,4',] |
|---|
| 1497 | colLabels = ['Mag','Pos phi','Pos psi','sig(phi)','sig(psi)','sig(cov)'] |
|---|
| 1498 | for item in coeffDict: |
|---|
| 1499 | for i,term in enumerate(coeffDict[item]): |
|---|
| 1500 | rowLabels.append(item+' term:'+str(i)) |
|---|
| 1501 | table.append(term) |
|---|
| 1502 | coeffTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types) |
|---|
| 1503 | Coeff = G2G.GSGrid(RamaRestr) |
|---|
| 1504 | Coeff.SetTable(coeffTable, True) |
|---|
| 1505 | Coeff.AutoSizeColumns(False) |
|---|
| 1506 | for r in range(Coeff.GetNumberRows()): |
|---|
| 1507 | for c in range(6): |
|---|
| 1508 | Coeff.SetReadOnly(r,c,True) |
|---|
| 1509 | Coeff.SetCellStyle(r,c,VERY_LIGHT_GREY,True) |
|---|
| 1510 | mainSizer.Add(Coeff,0,) |
|---|
| 1511 | |
|---|
| 1512 | RamaRestr.SetSizer(mainSizer) |
|---|
| 1513 | Size = mainSizer.Fit(RamaRestr) |
|---|
| 1514 | Size[0] = 600 |
|---|
| 1515 | Size[1] = min(Size[1]+50,500) #make room for tab, but not too big |
|---|
| 1516 | RamaRestr.SetSize(Size) |
|---|
| 1517 | RamaRestr.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1) |
|---|
| 1518 | |
|---|
| 1519 | def UpdateChemcompRestr(chemcompRestData): |
|---|
| 1520 | |
|---|
| 1521 | def OnCellChange(event): |
|---|
| 1522 | r,c = event.GetRow(),event.GetCol() |
|---|
| 1523 | rowLabl = ChemComps.GetRowLabelValue(r) |
|---|
| 1524 | row = int(rowLabl.split(':')[1]) |
|---|
| 1525 | if 'Restr' in rowLabl: |
|---|
| 1526 | try: |
|---|
| 1527 | new = float(chemcompTable.GetValue(r,c)) |
|---|
| 1528 | chemcompRestData['Sites'][row][c-2] = new #obsd or esd |
|---|
| 1529 | except ValueError: |
|---|
| 1530 | pass |
|---|
| 1531 | else: |
|---|
| 1532 | try: |
|---|
| 1533 | new = float(chemcompTable.GetValue(r,c)) |
|---|
| 1534 | id = int(rowLabl.split(':')[2]) |
|---|
| 1535 | chemcompRestData['Sites'][row][1][id] = new #only factor |
|---|
| 1536 | except ValueError: |
|---|
| 1537 | pass |
|---|
| 1538 | wx.CallAfter(UpdateChemcompRestr,chemcompRestData) |
|---|
| 1539 | |
|---|
| 1540 | def OnDeleteRestraint(event): |
|---|
| 1541 | #rows = GetSelectedRows() |
|---|
| 1542 | rows = ChemComps.GetSelectedRows() |
|---|
| 1543 | if not rows: |
|---|
| 1544 | return |
|---|
| 1545 | rowLabl = ChemComps.GetRowLabelValue(r) |
|---|
| 1546 | row = int(rowLabl.split(':')[1]) |
|---|
| 1547 | if 'Restr' in rowLabl: |
|---|
| 1548 | del chemcompList[row] |
|---|
| 1549 | else: |
|---|
| 1550 | term = int(rowLabl.split(':')[2]) |
|---|
| 1551 | del chemcompList[row][0][term] |
|---|
| 1552 | del chemcompList[row][1][term] |
|---|
| 1553 | UpdateChemcompRestr(chemcompRestData) |
|---|
| 1554 | |
|---|
| 1555 | def OnChangeValue(event): |
|---|
| 1556 | rows = GetSelectedRows(ChemComps) |
|---|
| 1557 | if not rows: |
|---|
| 1558 | return |
|---|
| 1559 | ChemComps.ClearSelection() |
|---|
| 1560 | dlg = G2G.SingleFloatDialog(G2frame,'New value', |
|---|
| 1561 | 'Enter new value for restraint multiplier',1.0,[-1.e6,1.e6],'%.2f') |
|---|
| 1562 | if dlg.ShowModal() == wx.ID_OK: |
|---|
| 1563 | parm = dlg.GetValue() |
|---|
| 1564 | for r in rows: |
|---|
| 1565 | rowLabl = ChemComps.GetRowLabelValue(r) |
|---|
| 1566 | if 'term' in rowLabl: |
|---|
| 1567 | items = rowLabl.split(':') |
|---|
| 1568 | chemcompRestData['Sites'][int(items[1])][1][int(items[2])] = parm |
|---|
| 1569 | dlg.Destroy() |
|---|
| 1570 | UpdateChemcompRestr(chemcompRestData) |
|---|
| 1571 | |
|---|
| 1572 | if ChemCompRestr.GetSizer(): ChemCompRestr.GetSizer().Clear(True) |
|---|
| 1573 | mainSizer = wx.BoxSizer(wx.VERTICAL) |
|---|
| 1574 | mainSizer.Add((5,5),0) |
|---|
| 1575 | mainSizer.Add(WtBox(ChemCompRestr,chemcompRestData),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1576 | mainSizer.Add(wx.StaticText(ChemCompRestr,-1, |
|---|
| 1577 | 'NB: The chemical restraint sum is over the unit cell contents'),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1578 | mainSizer.Add((5,5),0) |
|---|
| 1579 | |
|---|
| 1580 | chemcompList = chemcompRestData['Sites'] |
|---|
| 1581 | if len(chemcompList): |
|---|
| 1582 | table = [] |
|---|
| 1583 | rowLabels = [] |
|---|
| 1584 | bad = [] |
|---|
| 1585 | chisq = 0. |
|---|
| 1586 | Types = [wg.GRID_VALUE_STRING,]+5*[wg.GRID_VALUE_FLOAT+':10,2',] |
|---|
| 1587 | colLabels = ['Atoms','mul*frac','factor','calc','target','esd'] |
|---|
| 1588 | for i,[indx,factors,obs,esd] in enumerate(chemcompList): |
|---|
| 1589 | try: |
|---|
| 1590 | atoms = G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,ct-1) |
|---|
| 1591 | mul = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cs+1)) |
|---|
| 1592 | frac = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cs-1)) |
|---|
| 1593 | mulfrac = mul*frac |
|---|
| 1594 | calcs = mul*frac*factors |
|---|
| 1595 | chisq += chemcompRestData['wtFactor']*((obs-np.sum(calcs))/esd)**2 |
|---|
| 1596 | for iatm,[atom,mf,fr,clc] in enumerate(zip(atoms,mulfrac,factors,calcs)): |
|---|
| 1597 | table.append([atom,mf,fr,clc,'','']) |
|---|
| 1598 | rowLabels.append('term:'+str(i)+':'+str(iatm)) |
|---|
| 1599 | table.append(['Sum','','',np.sum(calcs),obs,esd]) |
|---|
| 1600 | rowLabels.append('Restr:'+str(i)) |
|---|
| 1601 | except KeyError: |
|---|
| 1602 | print '**** WARNING - missing atom - restraint deleted ****' |
|---|
| 1603 | bad.append(i) |
|---|
| 1604 | if len(bad): |
|---|
| 1605 | bad.reverse() |
|---|
| 1606 | for ibad in bad: |
|---|
| 1607 | del chemcompList[ibad] |
|---|
| 1608 | if len(chemcompList): |
|---|
| 1609 | chemcompTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types) |
|---|
| 1610 | ChemComps = G2G.GSGrid(ChemCompRestr) |
|---|
| 1611 | ChemComps.SetTable(chemcompTable, True) |
|---|
| 1612 | ChemComps.AutoSizeColumns(False) |
|---|
| 1613 | for r in range(chemcompTable.GetNumberRows()): |
|---|
| 1614 | for c in range(2): |
|---|
| 1615 | ChemComps.SetReadOnly(r,c,True) |
|---|
| 1616 | ChemComps.SetCellStyle(r,c,VERY_LIGHT_GREY,True) |
|---|
| 1617 | if 'Restr' in ChemComps.GetRowLabelValue(r): |
|---|
| 1618 | for c in range(4): |
|---|
| 1619 | ChemComps.SetReadOnly(r,c,True) |
|---|
| 1620 | ChemComps.SetCellStyle(r,c,VERY_LIGHT_GREY,True) |
|---|
| 1621 | for c in [1,2]: |
|---|
| 1622 | ChemComps.SetCellTextColour(r,c,VERY_LIGHT_GREY) |
|---|
| 1623 | else: |
|---|
| 1624 | for c in [3,4,5]: |
|---|
| 1625 | ChemComps.SetReadOnly(r,c,True) |
|---|
| 1626 | ChemComps.SetCellStyle(r,c,VERY_LIGHT_GREY,True) |
|---|
| 1627 | for c in [4,5]: |
|---|
| 1628 | ChemComps.SetCellTextColour(r,c,VERY_LIGHT_GREY) |
|---|
| 1629 | |
|---|
| 1630 | ChemComps.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect) |
|---|
| 1631 | ChemComps.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange) |
|---|
| 1632 | G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2gd.wxID_RESTDELETE) |
|---|
| 1633 | G2frame.Bind(wx.EVT_MENU, OnChangeValue, id=G2gd.wxID_RESRCHANGEVAL) |
|---|
| 1634 | mainSizer.Add(wx.StaticText(ChemCompRestr,-1, |
|---|
| 1635 | 'Chemical composition restraints: sum(wt*(delt/sig)^2) = %.2f, mean(wt*(delt/sig)^2) = %.2f' \ |
|---|
| 1636 | %(chisq,chisq/len(chemcompList))),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1637 | mainSizer.Add(ChemComps,0,) |
|---|
| 1638 | else: |
|---|
| 1639 | mainSizer.Add(wx.StaticText(ChemCompRestr,-1,'No chemical composition restraints for this phase'),0,) |
|---|
| 1640 | else: |
|---|
| 1641 | mainSizer.Add(wx.StaticText(ChemCompRestr,-1,'No chemical composition restraints for this phase'),0,) |
|---|
| 1642 | |
|---|
| 1643 | ChemCompRestr.SetSizer(mainSizer) |
|---|
| 1644 | Size = mainSizer.Fit(ChemCompRestr) |
|---|
| 1645 | Size[0] = 600 |
|---|
| 1646 | Size[1] = min(Size[1]+50,500) #make room for tab, but not too big |
|---|
| 1647 | ChemCompRestr.SetSize(Size) |
|---|
| 1648 | ChemCompRestr.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1) |
|---|
| 1649 | |
|---|
| 1650 | def UpdateTextureRestr(textureRestData): |
|---|
| 1651 | |
|---|
| 1652 | def OnDeleteRestraint(event): |
|---|
| 1653 | rows = GetSelectedRows(Textures) |
|---|
| 1654 | if not rows: |
|---|
| 1655 | return |
|---|
| 1656 | rows.sort() |
|---|
| 1657 | rows.reverse() |
|---|
| 1658 | for row in rows: |
|---|
| 1659 | textureList.remove(textureList[row]) |
|---|
| 1660 | wx.CallAfter(UpdateTextureRestr,textureRestData) |
|---|
| 1661 | |
|---|
| 1662 | def OnCellChange(event): |
|---|
| 1663 | r,c = event.GetRow(),event.GetCol() |
|---|
| 1664 | try: |
|---|
| 1665 | if c == 1: #grid size |
|---|
| 1666 | new = int(textureTable.GetValue(r,c)) |
|---|
| 1667 | if new < 6 or new > 24: |
|---|
| 1668 | raise ValueError |
|---|
| 1669 | elif c in [2,4]: #esds |
|---|
| 1670 | new = float(textureTable.GetValue(r,c)) |
|---|
| 1671 | if new < -1. or new > 2.: |
|---|
| 1672 | raise ValueError |
|---|
| 1673 | else: |
|---|
| 1674 | new = textureTable.GetValue(r,c) |
|---|
| 1675 | textureRestData['HKLs'][r][c] = new |
|---|
| 1676 | except ValueError: |
|---|
| 1677 | pass |
|---|
| 1678 | wx.CallAfter(UpdateTextureRestr,textureRestData) |
|---|
| 1679 | |
|---|
| 1680 | if TextureRestr.GetSizer(): TextureRestr.GetSizer().Clear(True) |
|---|
| 1681 | mainSizer = wx.BoxSizer(wx.VERTICAL) |
|---|
| 1682 | mainSizer.Add((5,5),0) |
|---|
| 1683 | mainSizer.Add(WtBox(TextureRestr,textureRestData),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1684 | mainSizer.Add(wx.StaticText(TextureRestr,-1, |
|---|
| 1685 | 'NB: The texture restraints suppress negative pole figure values for the selected HKLs\n' |
|---|
| 1686 | ' "unit esd" gives a bias toward a flatter polefigure'),0,wx.ALIGN_CENTER_VERTICAL) |
|---|
| 1687 | mainSizer.Add((5,5),0) |
|---|
| 1688 | |
|---|
| 1689 | textureList = textureRestData['HKLs'] |
|---|
| 1690 | if len(textureList): |
|---|
| 1691 | table = [] |
|---|
| 1692 | rowLabels = [] |
|---|
| 1693 | Types = [wg.GRID_VALUE_STRING,wg.GRID_VALUE_LONG,wg.GRID_VALUE_FLOAT+':10,2', |
|---|
| 1694 | wg.GRID_VALUE_BOOL,wg.GRID_VALUE_FLOAT+':10,2'] |
|---|
| 1695 | colLabels = ['HKL','grid','neg esd','use unit?','unit esd'] |
|---|
| 1696 | for i,[hkl,grid,esd1,ifesd2,esd2] in enumerate(textureList): |
|---|
| 1697 | table.append(['%d %d %d'%(hkl[0],hkl[1],hkl[2]),grid,esd1,ifesd2,esd2]) |
|---|
| 1698 | rowLabels.append(str(i)) |
|---|
| 1699 | textureTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types) |
|---|
| 1700 | Textures = G2G.GSGrid(TextureRestr) |
|---|
| 1701 | Textures.SetTable(textureTable, True) |
|---|
| 1702 | Textures.AutoSizeColumns(False) |
|---|
| 1703 | for r in range(len(textureList)): |
|---|
| 1704 | Textures.SetReadOnly(r,0,True) |
|---|
| 1705 | Textures.SetCellStyle(r,0,VERY_LIGHT_GREY,True) |
|---|
| 1706 | if not textureTable.GetValue(r,3): |
|---|
| 1707 | Textures.SetReadOnly(r,4,True) |
|---|
| 1708 | Textures.SetCellStyle(r,4,VERY_LIGHT_GREY,True) |
|---|
| 1709 | Textures.SetCellTextColour(r,4,VERY_LIGHT_GREY) |
|---|
| 1710 | Textures.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK,OnRowSelect) |
|---|
| 1711 | Textures.Bind(wg.EVT_GRID_CELL_CHANGE, OnCellChange) |
|---|
| 1712 | G2frame.Bind(wx.EVT_MENU, OnDeleteRestraint, id=G2gd.wxID_RESTDELETE) |
|---|
| 1713 | mainSizer.Add(Textures,0,) |
|---|
| 1714 | else: |
|---|
| 1715 | mainSizer.Add(wx.StaticText(TextureRestr,-1,'No texture restraints for this phase'),0,) |
|---|
| 1716 | TextureRestr.SetSizer(mainSizer) |
|---|
| 1717 | Size = mainSizer.Fit(TextureRestr) |
|---|
| 1718 | Size[0] = 600 |
|---|
| 1719 | Size[1] = min(Size[1]+50,500) #make room for tab, but not too big |
|---|
| 1720 | TextureRestr.SetSize(Size) |
|---|
| 1721 | TextureRestr.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1) |
|---|
| 1722 | |
|---|
| 1723 | def OnPageChanged(event): |
|---|
| 1724 | page = event.GetSelection() |
|---|
| 1725 | #G2frame.restrBook.SetSize(G2frame.dataWindow.GetClientSize()) #TODO -almost right |
|---|
| 1726 | text = G2frame.restrBook.GetPageText(page) |
|---|
| 1727 | G2frame.dataWindow.RestraintEdit.SetLabel(G2gd.wxID_RESRCHANGEVAL,'Change value') |
|---|
| 1728 | if text == 'Bond': |
|---|
| 1729 | G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu) |
|---|
| 1730 | G2frame.dataWindow.RestraintEdit.Enable(G2gd.wxID_RESTRAINTADD,True) |
|---|
| 1731 | G2frame.dataWindow.RestraintEdit.Enable(G2gd.wxID_RESRCHANGEVAL,True) |
|---|
| 1732 | bondRestData = restrData['Bond'] |
|---|
| 1733 | UpdateBondRestr(bondRestData) |
|---|
| 1734 | elif text == 'Angle': |
|---|
| 1735 | G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu) |
|---|
| 1736 | G2frame.dataWindow.RestraintEdit.Enable(G2gd.wxID_RESTRAINTADD,True) |
|---|
| 1737 | G2frame.dataWindow.RestraintEdit.Enable(G2gd.wxID_RESRCHANGEVAL,True) |
|---|
| 1738 | angleRestData = restrData['Angle'] |
|---|
| 1739 | UpdateAngleRestr(angleRestData) |
|---|
| 1740 | elif text == 'Plane': |
|---|
| 1741 | G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu) |
|---|
| 1742 | G2frame.dataWindow.RestraintEdit.Enable(G2gd.wxID_RESTRAINTADD,True) |
|---|
| 1743 | G2frame.dataWindow.RestraintEdit.Enable(G2gd.wxID_RESRCHANGEVAL,False) |
|---|
| 1744 | planeRestData = restrData['Plane'] |
|---|
| 1745 | UpdatePlaneRestr(planeRestData) |
|---|
| 1746 | elif text == 'Chiral': |
|---|
| 1747 | G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu) |
|---|
| 1748 | G2frame.dataWindow.RestraintEdit.Enable(G2gd.wxID_RESTRAINTADD,False) |
|---|
| 1749 | G2frame.dataWindow.RestraintEdit.Enable(G2gd.wxID_RESRCHANGEVAL,True) |
|---|
| 1750 | chiralRestData = restrData['Chiral'] |
|---|
| 1751 | UpdateChiralRestr(chiralRestData) |
|---|
| 1752 | elif text == 'Torsion': |
|---|
| 1753 | G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu) |
|---|
| 1754 | G2frame.dataWindow.RestraintEdit.Enable(G2gd.wxID_RESTRAINTADD,False) |
|---|
| 1755 | G2frame.dataWindow.RestraintEdit.Enable(G2gd.wxID_RESRCHANGEVAL,False) |
|---|
| 1756 | G2frame.dataWindow.RestraintEdit.Enable(G2gd.wxID_AARESTRAINTPLOT,True) |
|---|
| 1757 | torsionRestData = restrData['Torsion'] |
|---|
| 1758 | UpdateTorsionRestr(torsionRestData) |
|---|
| 1759 | elif text == 'Ramachandran': |
|---|
| 1760 | G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu) |
|---|
| 1761 | G2frame.dataWindow.RestraintEdit.Enable(G2gd.wxID_RESTRAINTADD,False) |
|---|
| 1762 | G2frame.dataWindow.RestraintEdit.Enable(G2gd.wxID_RESRCHANGEVAL,False) |
|---|
| 1763 | G2frame.dataWindow.RestraintEdit.Enable(G2gd.wxID_AARESTRAINTPLOT,True) |
|---|
| 1764 | ramaRestData = restrData['Rama'] |
|---|
| 1765 | UpdateRamaRestr(ramaRestData) |
|---|
| 1766 | wx.CallAfter(G2plt.PlotRama,G2frame,phaseName,rama,ramaName) |
|---|
| 1767 | elif text == 'Chem. comp.': |
|---|
| 1768 | G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu) |
|---|
| 1769 | G2frame.dataWindow.RestraintEdit.Enable(G2gd.wxID_RESTRAINTADD,True) |
|---|
| 1770 | G2frame.dataWindow.RestraintEdit.SetLabel(G2gd.wxID_RESRCHANGEVAL,'Change factor') |
|---|
| 1771 | G2frame.dataWindow.RestraintEdit.Enable(G2gd.wxID_RESRCHANGEVAL,True) |
|---|
| 1772 | G2frame.dataWindow.RestraintEdit.Enable(G2gd.wxID_RESTCHANGEESD,False) |
|---|
| 1773 | chemcompRestData = restrData['ChemComp'] |
|---|
| 1774 | UpdateChemcompRestr(chemcompRestData) |
|---|
| 1775 | elif text == 'Texture': |
|---|
| 1776 | G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu) |
|---|
| 1777 | G2frame.dataWindow.RestraintEdit.Enable(G2gd.wxID_RESTRAINTADD,True) |
|---|
| 1778 | G2frame.dataWindow.RestraintEdit.Enable(G2gd.wxID_RESRCHANGEVAL,True) |
|---|
| 1779 | textureRestData = restrData['Texture'] |
|---|
| 1780 | UpdateTextureRestr(textureRestData) |
|---|
| 1781 | event.Skip() |
|---|
| 1782 | |
|---|
| 1783 | # def RaisePage(event): |
|---|
| 1784 | # 'Respond to a "select tab" menu button' |
|---|
| 1785 | # # class PseudoEvent(object): |
|---|
| 1786 | # # def __init__(self,page): self.page = page |
|---|
| 1787 | # # def Skip(self): pass |
|---|
| 1788 | # # def GetSelection(self): return self.page |
|---|
| 1789 | # try: |
|---|
| 1790 | # i = tabIndex.get(event.GetId()) |
|---|
| 1791 | # G2frame.restrBook.SetSelection(i) |
|---|
| 1792 | # #OnPageChanged(PseudoEvent(i)) |
|---|
| 1793 | # except ValueError: |
|---|
| 1794 | # print('Unexpected event in RaisePage') |
|---|
| 1795 | # |
|---|
| 1796 | def OnSelectPage(event): |
|---|
| 1797 | 'Called when an item is selected from the Select page menu' |
|---|
| 1798 | # lookup the menu item that called us and get its text |
|---|
| 1799 | tabname = TabSelectionIdDict.get(event.GetId()) |
|---|
| 1800 | if not tabname: |
|---|
| 1801 | print 'Warning: menu item not in dict! id=',event.GetId() |
|---|
| 1802 | return |
|---|
| 1803 | # find the matching tab |
|---|
| 1804 | for PageNum in range(G2frame.restrBook.GetPageCount()): |
|---|
| 1805 | if tabname == G2frame.restrBook.GetPageText(PageNum): |
|---|
| 1806 | G2frame.restrBook.SetSelection(PageNum) |
|---|
| 1807 | return |
|---|
| 1808 | else: |
|---|
| 1809 | print "Warning: tab "+tabname+" was not found" |
|---|
| 1810 | |
|---|
| 1811 | # UpdateRestraints execution starts here |
|---|
| 1812 | if not Phases: |
|---|
| 1813 | print 'There are no phases to form restraints' |
|---|
| 1814 | return |
|---|
| 1815 | if not len(Phases): |
|---|
| 1816 | print 'There are no phases to form restraints' |
|---|
| 1817 | return |
|---|
| 1818 | phasedata = Phases[phaseName] |
|---|
| 1819 | if phaseName not in data: |
|---|
| 1820 | data[phaseName] = {} |
|---|
| 1821 | restrData = data[phaseName] |
|---|
| 1822 | if 'Bond' not in restrData: |
|---|
| 1823 | restrData['Bond'] = {'wtFactor':1.0,'Range':1.1,'Bonds':[],'Use':True} |
|---|
| 1824 | if 'Angle' not in restrData: |
|---|
| 1825 | restrData['Angle'] = {'wtFactor':1.0,'Range':0.85,'Angles':[],'Use':True} |
|---|
| 1826 | if 'Plane' not in restrData: |
|---|
| 1827 | restrData['Plane'] = {'wtFactor':1.0,'Planes':[],'Use':True} |
|---|
| 1828 | if 'Chiral' not in restrData: |
|---|
| 1829 | restrData['Chiral'] = {'wtFactor':1.0,'Volumes':[],'Use':True} |
|---|
| 1830 | if 'Torsion' not in restrData: |
|---|
| 1831 | restrData['Torsion'] = {'wtFactor':1.0,'Coeff':{},'Torsions':[],'Use':True} |
|---|
| 1832 | if 'Rama' not in restrData: |
|---|
| 1833 | restrData['Rama'] = {'wtFactor':1.0,'Coeff':{},'Ramas':[],'Use':True} |
|---|
| 1834 | if 'Texture' not in restrData: |
|---|
| 1835 | restrData['Texture'] = {'wtFactor':1.0,'HKLs':[],'Use':True} |
|---|
| 1836 | if 'ChemComp' not in restrData: |
|---|
| 1837 | restrData['ChemComp'] = {'wtFactor':1.0,'Sites':[],'Use':True} |
|---|
| 1838 | General = phasedata['General'] |
|---|
| 1839 | Cell = General['Cell'][1:7] #skip flag & volume |
|---|
| 1840 | Amat,Bmat = G2lat.cell2AB(Cell) |
|---|
| 1841 | SGData = General['SGData'] |
|---|
| 1842 | cx,ct,cs,cia = General['AtomPtrs'] |
|---|
| 1843 | Atoms = phasedata['Atoms'] |
|---|
| 1844 | AtLookUp = G2mth.FillAtomLookUp(Atoms,cia+8) |
|---|
| 1845 | if 'macro' in General['Type']: |
|---|
| 1846 | Names = [atom[0]+':'+atom[1]+atom[2]+' '+atom[3] for atom in Atoms] |
|---|
| 1847 | Ids = [] |
|---|
| 1848 | Coords = [] |
|---|
| 1849 | Types = [] |
|---|
| 1850 | else: |
|---|
| 1851 | Names = ['all '+ name for name in General['AtomTypes']] |
|---|
| 1852 | iBeg = len(Names) |
|---|
| 1853 | Types = [name for name in General['AtomTypes']] |
|---|
| 1854 | Coords = [ [] for type in Types] |
|---|
| 1855 | Ids = [ 0 for type in Types] |
|---|
| 1856 | Names += [atom[ct-1] for atom in Atoms] |
|---|
| 1857 | Types += [atom[ct] for atom in Atoms] |
|---|
| 1858 | Coords += [atom[cx:cx+3] for atom in Atoms] |
|---|
| 1859 | Ids += [atom[cia+8] for atom in Atoms] |
|---|
| 1860 | rama = G2data.ramachandranDist['All'] |
|---|
| 1861 | ramaName = 'All' |
|---|
| 1862 | G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu) |
|---|
| 1863 | G2frame.dataWindow.RestraintEdit.Enable(G2gd.wxID_RESTSELPHASE,False) |
|---|
| 1864 | if len(Phases) > 1: |
|---|
| 1865 | G2frame.dataWindow.RestraintEdit.Enable(G2gd.wxID_RESTSELPHASE,True) |
|---|
| 1866 | G2frame.Bind(wx.EVT_MENU, OnSelectPhase, id=G2gd.wxID_RESTSELPHASE) |
|---|
| 1867 | G2frame.Bind(wx.EVT_MENU, OnAddRestraint, id=G2gd.wxID_RESTRAINTADD) |
|---|
| 1868 | if 'macro' in phasedata['General']['Type']: |
|---|
| 1869 | G2frame.dataWindow.RestraintEdit.Enable(G2gd.wxID_AARESTRAINTADD,True) |
|---|
| 1870 | G2frame.Bind(wx.EVT_MENU, OnAddAARestraint, id=G2gd.wxID_AARESTRAINTADD) |
|---|
| 1871 | G2frame.Bind(wx.EVT_MENU, OnPlotAARestraint, id=G2gd.wxID_AARESTRAINTPLOT) |
|---|
| 1872 | |
|---|
| 1873 | # GUI defined here |
|---|
| 1874 | G2frame.SetTitle('restraints for '+phaseName) |
|---|
| 1875 | #G2frame.restrBook = G2G.GSNoteBook(parent=G2frame.dataWindow,size=G2frame.dataWindow.GetClientSize()) |
|---|
| 1876 | G2frame.restrBook = G2G.GSNoteBook(parent=G2frame.dataWindow) |
|---|
| 1877 | G2frame.dataWindow.GetSizer().Add(G2frame.restrBook,1,wx.ALL|wx.EXPAND,1) |
|---|
| 1878 | # clear menu and menu pointers |
|---|
| 1879 | Pages = [] |
|---|
| 1880 | |
|---|
| 1881 | txt = 'Bond' |
|---|
| 1882 | BondRestr = wx.ScrolledWindow(G2frame.restrBook) |
|---|
| 1883 | G2frame.restrBook.AddPage(BondRestr,txt) |
|---|
| 1884 | Pages.append(txt) |
|---|
| 1885 | |
|---|
| 1886 | txt = 'Angle' |
|---|
| 1887 | AngleRestr = wx.ScrolledWindow(G2frame.restrBook) |
|---|
| 1888 | G2frame.restrBook.AddPage(AngleRestr,txt) |
|---|
| 1889 | Pages.append(txt) |
|---|
| 1890 | |
|---|
| 1891 | txt = 'Plane' |
|---|
| 1892 | PlaneRestr = wx.ScrolledWindow(G2frame.restrBook) |
|---|
| 1893 | G2frame.restrBook.AddPage(PlaneRestr,txt) |
|---|
| 1894 | Pages.append(txt) |
|---|
| 1895 | |
|---|
| 1896 | txt = 'Chiral' |
|---|
| 1897 | ChiralRestr = wx.ScrolledWindow(G2frame.restrBook) |
|---|
| 1898 | G2frame.restrBook.AddPage(ChiralRestr,txt) |
|---|
| 1899 | Pages.append(txt) |
|---|
| 1900 | |
|---|
| 1901 | if 'macro' in General['Type']: |
|---|
| 1902 | txt = 'Torsion' |
|---|
| 1903 | TorsionRestr = wx.ScrolledWindow(G2frame.restrBook) |
|---|
| 1904 | G2frame.restrBook.AddPage(TorsionRestr,txt) |
|---|
| 1905 | Pages.append(txt) |
|---|
| 1906 | |
|---|
| 1907 | txt = 'Ramachandran' |
|---|
| 1908 | RamaRestr = wx.ScrolledWindow(G2frame.restrBook) |
|---|
| 1909 | G2frame.restrBook.AddPage(RamaRestr,txt) |
|---|
| 1910 | Pages.append(txt) |
|---|
| 1911 | |
|---|
| 1912 | txt = 'Chem. comp.' |
|---|
| 1913 | ChemCompRestr = wx.ScrolledWindow(G2frame.restrBook) |
|---|
| 1914 | G2frame.restrBook.AddPage(ChemCompRestr,txt) |
|---|
| 1915 | Pages.append(txt) |
|---|
| 1916 | |
|---|
| 1917 | if General['SH Texture']['Order']: |
|---|
| 1918 | txt = 'Texture' |
|---|
| 1919 | TextureRestr = wx.ScrolledWindow(G2frame.restrBook) |
|---|
| 1920 | G2frame.restrBook.AddPage(TextureRestr,txt) |
|---|
| 1921 | Pages.append(txt) |
|---|
| 1922 | |
|---|
| 1923 | UpdateBondRestr(restrData['Bond']) |
|---|
| 1924 | |
|---|
| 1925 | G2frame.restrBook.Bind(wx.aui.EVT_AUINOTEBOOK_PAGE_CHANGED, OnPageChanged) |
|---|
| 1926 | |
|---|
| 1927 | # fill page selection menu |
|---|
| 1928 | menu = G2frame.dataWindow.RestraintTab |
|---|
| 1929 | for page in Pages: |
|---|
| 1930 | if menu.FindItem(page) >= 0: continue # is tab already in menu? |
|---|
| 1931 | Id = wx.NewId() |
|---|
| 1932 | TabSelectionIdDict[Id] = page |
|---|
| 1933 | menu.Append(id=Id,kind=wx.ITEM_NORMAL,text=page) |
|---|
| 1934 | G2frame.Bind(wx.EVT_MENU, OnSelectPage, id=Id) |
|---|
