Changeset 3285
- Timestamp:
- Feb 14, 2018 1:35:44 PM (5 years ago)
- Location:
- trunk
- Files:
-
- 3 edited
Legend:
- Unmodified
- Added
- Removed
-
trunk/GSASIIdataGUI.py
r3284 r3285 3979 3979 3980 3980 except ValueError: 3981 G2G.G2MessageBox(self,'Carbon-based (and wrong) PDF will be generated','Missing chemical formula') 3981 3982 ElData = G2elem.GetElInfo('C',Parms) 3982 3983 sumnum = 1.0 … … 3984 3985 ElList['C'] = ElData 3985 3986 ElLists.append(ElList) 3986 print(sumnum)3987 3987 id, cookie = self.GPXtree.GetNextChild(self.root, cookie) 3988 3988 if len(TextList) < 1: -
trunk/GSASIImath.py
r3282 r3285 1622 1622 generalData = data['General'] 1623 1623 cell = generalData['Cell'][1:7] 1624 ABC = np.array(cell[:3])1625 1624 G,g = G2lat.cell2Gmat(cell) 1626 1625 SGData = generalData['SGData'] … … 1635 1634 for atom in atoms: 1636 1635 atxyz = np.array(atom[cx:cx+3]) 1637 # atxyz = G2spc.MoveToUnitCell(np.array(atom[cx:cx+3]))[0]1638 1636 atuij = np.array(atom[cia+2:cia+8]) 1639 1637 Sfrac = atom[-1]['SS1']['Sfrac'] -
trunk/GSASIIspc.py
r3282 r3285 1446 1446 'mmm':['','s00','0s0','00s','ss0','s0s','0ss','q00','0q0','00q','0qq','q0q','qq0'], 1447 1447 '4/m':['','q','s','s0',], 1448 '4/mmm':['','q00','s00','s s0','0ss','s0s','qq0','qqs','0q0','s0s0','00ss','s00s'],1448 '4/mmm':['','q00','s00','s0s','ss0','0ss','qq0','qqs','0q0','s0s0','00ss','s00s','ss00','0ss0','0s0s'], 1449 1449 '3':['','t'], 1450 1450 '3m1':['','t0','0s','t00','0s0'], 1451 1451 '31m':['','t00','0ss'], 1452 1452 '6/m':['','h','t','s','s0'], 1453 '6/mmm':['','h00','t00','s00','ss0','0ss','s0s','s0s0','00ss','s00s' ]}1453 '6/mmm':['','h00','t00','s00','ss0','0ss','s0s','s0s0','00ss','s00s','ss00','0ss0','0s0s']} 1454 1454 laue = SGData['SGLaue'] 1455 1455 SSChoice = [] … … 2364 2364 if siteSym == '1': 2365 2365 CSI = [[1,0,0],[2,0,0],[3,0,0],[4,0,0],[5,0,0],[6,0,0], 2366 [7,0,0],[8,0,0],[9,0,0],[10,0,0],[11,0,0],[12,0,0]], [12*[1.,0.,0.]]2366 [7,0,0],[8,0,0],[9,0,0],[10,0,0],[11,0,0],[12,0,0]],12*[[1.,0.,0.]] 2367 2367 elif siteSym == '-1': 2368 CSI = [6*[0,0,0],[1,0,0],[2,0,0],[3,0,0],[4,0,0],[5,0,0],[6,0,0]],[6*[0.,0.,0.],6*[1.,0.,0.]] 2368 CSI = [[0,0,0],[0,0,0],[0,0,0],[0,0,0],[0,0,0],[0,0,0], 2369 [1,0,0],[2,0,0],[3,0,0],[4,0,0],[5,0,0],[6,0,0]], 2370 [[0.,0.,0.],[0.,0.,0.],[0.,0.,0.],[0.,0.,0.],[0.,0.,0.],[0.,0.,0.], 2371 [1.,0.,0.],[1.,0.,0.],[1.,0.,0.],[1.,0.,0.],[1.,0.,0.],[1.,0.,0.],] 2369 2372 else: 2370 2373 tau = np.linspace(0,1,49,True) … … 2473 2476 2474 2477 def DoMag(): 2475 CSI = [[1,0,0],[2,0,0],[3,0,0], [4,0,0],[5,0,0],[6,0,0]],[6*[1.,0.,0.]] 2478 CSI = [[1,0,0],[2,0,0],[3,0,0], [4,0,0],[5,0,0],[6,0,0]], \ 2479 [[1.,0.,0.],[1.,0.,0.],[1.,0.,0.],[1.,0.,0.],[1.,0.,0.],[1.,0.,0.]] 2476 2480 if siteSym == '1': 2477 CSI = [[1,0,0],[2,0,0],[3,0,0], [4,0,0],[5,0,0],[6,0,0]],[6*[1.,0.,0.]] 2478 elif siteSym == '-1': 2479 CSI = [[1,0,0],[2,0,0],[3,0,0], [0,0,0],[0,0,0],[0,0,0]],[3*[1.,0.,0.],3*[0.,0.,0.]] 2481 CSI = [[1,0,0],[2,0,0],[3,0,0], [4,0,0],[5,0,0],[6,0,0]], \ 2482 [[1.,0.,0.],[1.,0.,0.],[1.,0.,0.],[1.,0.,0.],[1.,0.,0.],[1.,0.,0.]] 2483 elif siteSym in ['-1','mmm','2/m(x)','2/m(y)','2/m(z)','4/mmm001']: 2484 CSI = [[0,0,0],[0,0,0],[0,0,0], [1,0,0],[2,0,0],[3,0,0]], \ 2485 [[0.,0.,0.],[0.,0.,0.],[0.,0.,0.],[1.,0.,0.],[1.,0.,0.],[1.,0.,0.]] 2480 2486 return CSI,None,None 2481 2487
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