Changeset 4453


Ignore:
Timestamp:
Jun 1, 2020 1:49:42 PM (16 months ago)
Author:
vondreele
Message:

cleanup fixes to G2pshGUI

File:
1 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIphsGUI.py

    r4451 r4453  
    12311231    atomTypes,radii = getAtomRadii(data)
    12321232    atomData = data['Drawing']['Atoms']
    1233     numAtoms = len(atomData)
    12341233    cx,ct,cs,ci = data['Drawing']['atomPtrs']
    1235     cij = ci+2
    12361234    SGData = generalData['SGData']
    12371235    cellArray = G2lat.CellBlock(1)
     
    12591257                    atom[cmx:cmx+3] = np.inner(mom,M)*nl.det(M)
    12601258                else:   
    1261                     atom[cmx:cmx+3] = np.inner(mom,M)*nl.det(M)*SpnFlp[opNum-1]
     1259                    atom[cmx:cmx+3] = np.inner(mom,M)*nl.det(M)*SGData['SpnFlp'][opNum-1]
    12621260            atom[cs-1] = str(item[2])+'+'
    12631261            atom[cs+5:cs+5+6] = item[1]
     
    35723570        '''Adds H atoms to fill out coordination sphere for selected atoms
    35733571        '''
    3574         cx,ct,cs,ci = getAtomPtrs(data)     
     3572        cx,ct,cs,cia = getAtomPtrs(data)     
    35753573        indx = getAtomSelections(Atoms,ct-1)
    35763574        if not indx: return
     
    37983796
    37993797    def AtomDelete(event):
    3800         cx,ct,cs,ci = getAtomPtrs(data,ct-1)     
     3798        cx,ct,cs,ci = getAtomPtrs(data)     
    38013799        indx = getAtomSelections(Atoms)
    38023800        colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
     
    47954793                        i,min=10.,max=50.,size=(50,25)),0,WACV)
    47964794                return boxSizer
    4797            
    4798             def OnByMolec(event):
    4799                 RMCPdict['byMolec'] = bymolec.GetValue()
    4800                 wx.CallAfter(UpdateRMC)
    4801                            
     4795                                       
    48024796            def OnReStart(event):
    48034797                RMCPdict['ReStart'][0] = not RMCPdict['ReStart'][0]
     
    49704964                lineSizer.Add(wx.StaticText(G2frame.FRMC,label=' Lattice multipliers:'),0,WACV)
    49714965                lineSizer.Add(GetSuperSizer(),0,WACV)
    4972                 # bymolec = wx.CheckBox(G2frame.FRMC,label='Save in molecule order?')
    4973                 # bymolec.SetValue(RMCPdict['byMolec'])
    4974                 # bymolec.Bind(wx.EVT_CHECKBOX,OnByMolec)
    4975                 # lineSizer.Add(bymolec,0,WACV)
    49764966                lineSizer.Add(wx.StaticText(G2frame.FRMC,label=' Num. atoms per group '),0,WACV)
    49774967                lineSizer.Add(G2G.ValidatedTxtCtrl(G2frame.FRMC,RMCPdict,'Natoms',min=1,size=[40,25]),0,WACV)
     
    75737563    def DrawAtomLabel(event):
    75747564        cx,ct,cs,ci = getAtomPtrs(data,draw=True)     
    7575         indx = getAtomSelections(drawAtomsct-1)
     7565        indx = getAtomSelections(drawAtoms,ct-1)
    75767566        if not indx: return
    75777567        generalData = data['General']
     
    76737663        indx.sort()
    76747664        colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
    7675         cuij = cui+2
     7665        cuij = ci+2
    76767666        cmx = 0
    76777667        if 'Mx' in colLabels:
     
    77117701                            else:   
    77127702                                atom[cmx:cmx+3] = np.inner(mom,M)*nl.det(M)*SpnFlp[opNum-1]
    7713                         if atom[cui] == 'A':
     7703                        if atom[cuij] == 'A':
    77147704                            Uij = atom[cuij:cuij+6]
    77157705                            Uij = G2spc.U2Uij(np.inner(np.inner(M,G2spc.Uij2U(Uij)),M))
     
    79037893        except:
    79047894            pass
    7905         atomData = data['Drawing']['Atoms']
    7906         numAtoms = len(atomData)
    7907         cx,ct,cs,ci = data['Drawing']['atomPtrs']
    7908         cij = ci+2
    79097895        colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
    79107896        cmx = 0
    79117897        if 'Mx' in colLabels:
    79127898            cmx = colLabels.index('Mx')
    7913         SGData = generalData['SGData']
    7914         cellArray = G2lat.CellBlock(1)
    7915         nind = len(indx)
    79167899        pgbar = wx.ProgressDialog('Fill molecular coordination',
    79177900                                    'Passes done=0 %0',params['maxrep'],
     
    79667949        indx.sort()
    79677950        atomData = data['Drawing']['Atoms']
    7968         numAtoms = len(atomData)
    79697951        cx,ct,cs,ci = data['Drawing']['atomPtrs']
    7970         cij = ci+2
    79717952        colLabels = [drawAtoms.GetColLabelValue(c) for c in range(drawAtoms.GetNumberCols())]
    79727953        cmx = 0
    79737954        if 'Mx' in colLabels:
    79747955            cmx = colLabels.index('Mx')
    7975         SGData = generalData['SGData']
    7976         cellArray = G2lat.CellBlock(1)
    79777956        nind = len(indx)
    79787957        pgbar = wx.ProgressDialog('Fill CN sphere for %d atoms'%nind,'Atoms done=',nind+1,
     
    1014210121        atomData = data['Atoms']
    1014310122        Indx = {}
    10144         atInd = [-1,-1,-1]
    1014510123        data['testRBObj'] = {}
    1014610124        if len(rbNames) == 1:
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