Changeset 3285


Ignore:
Timestamp:
Feb 14, 2018 1:35:44 PM (4 years ago)
Author:
vondreele
Message:

start on symmetry constraints for magnetic modulations
add error message if formula missing for making PDF.

Location:
trunk
Files:
3 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIdataGUI.py

    r3284 r3285  
    39793979                               
    39803980                            except ValueError:
     3981                                G2G.G2MessageBox(self,'Carbon-based (and wrong) PDF will be generated','Missing chemical formula')
    39813982                                ElData = G2elem.GetElInfo('C',Parms)
    39823983                                sumnum = 1.0
     
    39843985                                ElList['C'] = ElData
    39853986                    ElLists.append(ElList)
    3986                     print(sumnum)
    39873987                id, cookie = self.GPXtree.GetNextChild(self.root, cookie)
    39883988            if len(TextList) < 1:
  • trunk/GSASIImath.py

    r3282 r3285  
    16221622    generalData = data['General']
    16231623    cell = generalData['Cell'][1:7]
    1624     ABC = np.array(cell[:3])
    16251624    G,g = G2lat.cell2Gmat(cell)
    16261625    SGData = generalData['SGData']
     
    16351634    for atom in atoms:
    16361635        atxyz = np.array(atom[cx:cx+3])
    1637 #        atxyz = G2spc.MoveToUnitCell(np.array(atom[cx:cx+3]))[0]
    16381636        atuij = np.array(atom[cia+2:cia+8])
    16391637        Sfrac = atom[-1]['SS1']['Sfrac']
  • trunk/GSASIIspc.py

    r3282 r3285  
    14461446            'mmm':['','s00','0s0','00s','ss0','s0s','0ss','q00','0q0','00q','0qq','q0q','qq0'],
    14471447            '4/m':['','q','s','s0',],
    1448             '4/mmm':['','q00','s00','ss0','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'],
    14491449            '3':['','t'],
    14501450            '3m1':['','t0','0s','t00','0s0'],
    14511451            '31m':['','t00','0ss'],
    14521452            '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']}
    14541454    laue = SGData['SGLaue']
    14551455    SSChoice = []
     
    23642364        if siteSym == '1':
    23652365            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.]]
    23672367        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.],]
    23692372        else:
    23702373            tau = np.linspace(0,1,49,True)
     
    24732476   
    24742477    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.]]
    24762480        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.]]
    24802486        return CSI,None,None
    24812487       
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