Changeset 1912
- Timestamp:
- Jun 29, 2015 9:06:28 AM (8 years ago)
- Location:
- trunk
- Files:
-
- 4 edited
Legend:
- Unmodified
- Added
- Removed
-
trunk/GSASII.py
r1910 r1912 843 843 H = hkl 844 844 ref[4+Super] = np.sqrt(1./G2lat.calc_rDsq2(H,G)) 845 iabsnt, ref[3+Super],Uniq,phi = G2spc.GenHKLf(H,SGData)845 iabsnt,mul,Uniq,phi = G2spc.GenHKLf(H,SGData) 846 846 if iabsnt: #flag space gp. absences 847 847 ref[3+Super] = 0 -
trunk/GSASIIpwdGUI.py
r1911 r1912 3155 3155 [wg.GRID_VALUE_FLOAT+':10,3',] 3156 3156 if HKLF: 3157 colLabels = ['H','K','L',' mul','d','Fosq','sig','Fcsq','FoTsq','FcTsq','phase','ExtC',]3157 colLabels = ['H','K','L','twin','d','Fosq','sig','Fcsq','FoTsq','FcTsq','phase','ExtC',] 3158 3158 if 'T' in Inst['Type'][0]: 3159 colLabels = ['H','K','L',' mul','d','Fosq','sig','Fcsq','FoTsq','FcTsq','phase','ExtC','wave','tbar']3159 colLabels = ['H','K','L','twin','d','Fosq','sig','Fcsq','FoTsq','FcTsq','phase','ExtC','wave','tbar'] 3160 3160 Types += 2*[wg.GRID_VALUE_FLOAT+':10,3',] 3161 3161 if Super: -
trunk/GSASIIstrMath.py
r1910 r1912 853 853 refl = refDict['RefList'][iBeg:iFin] #array(blkSize,nItems) 854 854 H = refl.T[:3] #array(blkSize,3) 855 H = np.squeeze(np.inner(H.T,TwinLaw)) #maybe array(blkSize,3,nTwins) or (blkSize,3) 855 H = np.squeeze(np.inner(H.T,TwinLaw)) #maybe array(blkSize,nTwins,3) or (blkSize,3) 856 TwMask = np.any(H,axis=2) 857 if TwinLaw.shape[0] > 1 and TwinDict: 858 for ir in range(blkSize): 859 iref = ir+iBeg 860 if iref in TwinDict: 861 for i in TwinDict[iref]: 862 H[ir][i] = TwinDict[iref][i] 863 TwMask = np.any(H,axis=2) 856 864 SQ = 1./(2.*refl.T[4])**2 #array(blkSize) 857 865 SQfactor = 4.0*SQ*twopisq #ditto prev. -
trunk/imports/G2sfact.py
r1910 r1912 117 117 sigFo = float(sigFo) 118 118 # h,k,l,m,dsp,Fo2,sig,Fc2,Fot2,Fct2,phase,... 119 self.RefDict['RefList'].append([h,k,l, 0,0,Fo,sigFo,0,Fo,0,0,0])119 self.RefDict['RefList'].append([h,k,l,1,0,Fo,sigFo,0,Fo,0,0,0]) 120 120 #self.RefDict['FF'].append({}) # now done in OnImportSfact 121 121 self.errors = 'Error after reading reflections (unexpected!)' … … 150 150 def ContentsValidator(self, filepointer): 151 151 'Discover how many characters are in the SHELX file - could be 32-44 depending on satellites' 152 numCols = 0 152 numCols = 0 #this needs to be done differently 153 153 for i,line in enumerate(filepointer): 154 154 numCols = max(numCols,len(line.split())) … … 175 175 h,k,l,m1 = [int(h),int(k),int(l),int(m1)] 176 176 Tw = Tw.strip() 177 if not any([h,k,l]): 178 break 179 if Tw not in ['','0','1']: 177 if Tw in ['','0']: 178 Tw = '1' 179 if not any([h,k,l]): 180 break 181 if '-' in Tw: 180 182 TwId = -int(Tw)-1 181 183 TwMax = max(TwMax,TwId) … … 189 191 # h,k,l,m,dsp,Fo2,sig,Fc2,Fot2,Fct2,phase,... 190 192 if self.Super == 0: 191 self.RefDict['RefList'].append([h,k,l, 0,0,Fo,sigFo,0,Fo,0,0,0])193 self.RefDict['RefList'].append([h,k,l,int(Tw),0,Fo,sigFo,0,Fo,0,0,0]) 192 194 elif self.Super == 1: 193 self.RefDict['RefList'].append([h,k,l,m1, 0,0,Fo,sigFo,0,Fo,0,0,0])195 self.RefDict['RefList'].append([h,k,l,m1,int(Tw),0,Fo,sigFo,0,Fo,0,0,0]) 194 196 self.errors = 'Error after reading reflections (unexpected!)' 195 197 self.RefDict['RefList'] = np.array(self.RefDict['RefList'])
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