Changeset 1956
- Timestamp:
- Aug 12, 2015 1:30:41 PM (7 years ago)
- Location:
- trunk
- Files:
-
- 5 edited
Legend:
- Unmodified
- Added
- Removed
-
trunk/GSASII.py
r1949 r1956 697 697 H = hkl 698 698 ref[4+Super] = np.sqrt(1./G2lat.calc_rDsq2(H,G)) 699 iabsnt ,ref[3+Super],Uniq,phi = G2spc.GenHKLf(H,SGData)699 iabsnt = G2spc.GenHKLf(H,SGData)[0] 700 700 if iabsnt: #flag space gp. absences 701 ref[3+Super] = 0 701 if Super: 702 if not ref[2+Super]: 703 ref[3+Super] = 0 704 else: 705 ref[3+Super] = 1 #twin id? 706 else: 707 ref[3] = 0 702 708 UseList[histoName] = SetDefaultDData(reflData['Type'],histoName) 703 709 elif histoName in PWDRlist: … … 852 858 iabsnt,mul,Uniq,phi = G2spc.GenHKLf(H,SGData) 853 859 if iabsnt: #flag space gp. absences 854 ref[3+Super] = 0 860 if Super: 861 if not ref[2+Super]: 862 ref[3+Super] = 0 863 else: 864 ref[3+Super] = 1 #twin id? 865 else: 866 ref[3] = 0 855 867 wx.EndBusyCursor() 856 868 -
trunk/GSASIImath.py
r1954 r1956 994 994 drawAtoms = drawingData['Atoms'] 995 995 for atom in atoms: 996 atxyz = np.array(atom[cx:cx+3])996 atxyz = G2spc.MoveToUnitCell(np.array(atom[cx:cx+3]))[0] 997 997 atuij = np.array(atom[cia+2:cia+8]) 998 998 waveType = atom[-1]['SS1']['waveType'] -
trunk/GSASIIspc.py
r1955 r1956 1110 1110 Cell = [] 1111 1111 X = np.array(XYZ) 1112 if Move: 1113 X = MoveToUnitCell(X)[0] 1112 1114 for ic,cen in enumerate(SGData['SGCen']): 1113 1115 C = np.array(cen) … … 1123 1125 XT = -XT 1124 1126 XT += C 1125 cell = np.zeros(3 )1126 cellj = np.zeros(3 )1127 cell = np.zeros(3,dtype=np.int32) 1128 cellj = np.zeros(3,dtype=np.int32) 1127 1129 if Move: 1128 1130 newX,cellj = MoveToUnitCell(XT) … … 1779 1781 Sdtau.append(np.sum(mst*(XYZ-SGOps[iop][1])-epsinv*SSGOps[iop][1][3])) 1780 1782 SdIndx = np.argsort(np.array(Sdtau)) # just to do in sensible order 1781 OpText = [MT2text(s).replace(' ','') for s in Sop] #debug? 1782 SSOpText = [SSMT2text(ss).replace(' ','') for ss in SSop] #debug? 1783 if debug: print 'special pos super operators: ',SSOpText 1783 if debug: print 'special pos super operators: ',[SSMT2text(ss).replace(' ','') for ss in SSop] 1784 1784 #setup displacement arrays 1785 1785 tau = np.linspace(-1,1,49,True) -
trunk/GSASIIstrIO.py
r1954 r1956 1157 1157 AtomSS = at[-1]['SS1'] 1158 1158 waveType = AtomSS['waveType'] 1159 phaseDict[pfx+'waveType:'+str(i)] = waveType 1159 phaseDict[pfx+'waveType:'+str(i)] = waveType 1160 1160 for Stype in ['Sfrac','Spos','Sadp','Smag']: 1161 1161 Waves = AtomSS[Stype] 1162 1162 for iw,wave in enumerate(Waves): 1163 1163 if not iw: 1164 CSI = G2spc.GetSSfxuinel(waveType,iw ,at[cx:cx+3],SGData,SSGData)1164 CSI = G2spc.GetSSfxuinel(waveType,iw+1,at[cx:cx+3],SGData,SSGData) 1165 1165 else: 1166 CSI = G2spc.GetSSfxuinel('Fourier',iw ,at[cx:cx+3],SGData,SSGData)1166 CSI = G2spc.GetSSfxuinel('Fourier',iw+1,at[cx:cx+3],SGData,SSGData) 1167 1167 uId,uCoef = CSI[Stype] 1168 1168 stiw = str(i)+':'+str(iw) … … 2188 2188 HKLd = G2mth.sortArray(HKLd,4,reverse=True) 2189 2189 for h,k,l,m,d in HKLd: 2190 ext,mul,uniq,phi = G2spc.GenHKLf([h,k,l],SGData) #is this right for SS refl.??2190 ext,mul,uniq,phi = G2spc.GenHKLf([h,k,l],SGData) 2191 2191 mul *= 2 # for powder overlap of Friedel pairs 2192 2192 if m or not ext: -
trunk/imports/G2sfact_CIF.py
r1913 r1956 266 266 #h,k,l,m,dsp,Fo2,sig,Fc2,Fot2,Fct2,phase,Ext 267 267 if im: 268 ref = HKL+[1,0,0,0, 0, 0,0,0,0,0, 0,0]268 ref = HKL+[1,0,0,0,1, 0,0,0,0,0, 0,0] 269 269 else: 270 ref = HKL+[1,0,0, 0,0, 0,0,0,0,0, 0]270 ref = HKL+[1,0,0,1,0, 0,0,0,0,0, 0] 271 271 if F2dn: 272 272 F2 = item[itemkeys[F2dn]]
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