Changeset 2228
- Timestamp:
- Apr 26, 2016 12:35:00 PM (7 years ago)
- Location:
- trunk
- Files:
-
- 3 edited
Legend:
- Unmodified
- Added
- Removed
-
trunk/GSASIIgrid.py
r2219 r2228 415 415 SGTxt.SetValue(self.Phase['General']['SGData']['SpGrp']) 416 416 msg = 'Space Group Information' 417 SGMessageBox(self.panel,msg,text,table).Show() 417 dlg = SGMessageBox(self.panel,msg,text,table) 418 dlg.Show() 419 dlg.Destroy() 418 420 # if self.Phase['General']['Type'] in ['modulated',]: 419 421 # self.Phase['General']['SuperSg'] = SetDefaultSSsymbol() -
trunk/GSASIIlattice.py
r2219 r2228 243 243 invTrans = nl.inv(Trans) 244 244 newAtoms = FillUnitCell(oldPhase) 245 Unit = [int(max(unit))-1 for unit in Trans] 246 for i,unit in enumerate(Unit): 247 if unit > 0: 248 for j in range(unit): 249 moreAtoms = copy.deepcopy(newAtoms) 250 for atom in moreAtoms: 251 atom[cx+i] += 1. 252 newAtoms += moreAtoms 245 253 for atom in newAtoms: 246 254 atom[cx:cx+3] = TransformXYZ(atom[cx:cx+3],invTrans.T,Vec) … … 259 267 SGData = Phase['General']['SGData'] 260 268 cx,ct,cs,cia = Phase['General']['AtomPtrs'] 269 unit = np.zeros(3) 261 270 for atom in Atoms: 262 271 XYZ = np.array(atom[cx:cx+3]) … … 268 277 for item in result: 269 278 if item[0][2] >= .95: item[0][2] -= 1. 270 atom[cx:cx+3] = item[0] +unit279 atom[cx:cx+3] = item[0] 271 280 atom[cia+2:cia+8] = item[1] 272 281 atomData.append(atom[:cia+9]) #not SS stuff 273 282 else: 274 result = G2spc.GenAtom( XYZ,SGData,False,Move=True)283 result = G2spc.GenAtom(xyz,SGData,False,Move=True) 275 284 for item in result: 276 285 if item[0][2] >= .95: item[0][2] -= 1. 277 atom[cx:cx+3] = item[0] +unit286 atom[cx:cx+3] = item[0] 278 287 atomData.append(atom[:cia+9]) #not SS stuff 279 288 return atomData … … 296 305 XYZ = {} 297 306 for ind in range(Ind): 298 XYZ[ind] = np.array(Atoms[ind][cx:cx+3]) 307 XYZ[ind] = np.array(Atoms[ind][cx:cx+3])%1. 299 308 Indx[ind] = True 300 309 for ind in range(Ind): -
trunk/imports/G2img_GE.py
r2227 r2228 47 47 def Reader(self,filename,filepointer, ParentFrame=None, **kwarg): 48 48 '''Read using GE file reader, :func:`GetGEsumData` 49 should this read all blocks & sum them if desired?50 49 ''' 51 50 #rdbuffer = kwarg.get('buffer') … … 86 85 def Reader(self,filename,filepointer, ParentFrame=None, **kwarg): 87 86 '''Read using GE file reader, :func:`GetGEsumData` 88 should this read all blocks & sum them if desired?89 87 ''' 90 88 #rdbuffer = kwarg.get('buffer') … … 99 97 return True 100 98 101 def GetGEsumData(filename,imagenum=1,sum=False): #99 def GetGEsumData(filename,imagenum=1,sum=False): 102 100 '''Read G.E. detector images from various files as produced at 1-ID and 103 101 with Detector Pool detector. Also sums multiple image files if desired
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