# Changeset 3208

Ignore:
Timestamp:
Dec 27, 2017 10:41:30 AM (5 years ago)
Message:

fix transformation bug abc -> abc* needed transform of matrix - G2phsGUI line 373
work on modullated magnetic cif import; fix some magnetic & incommensurate bugs - more to do.

Location:
trunk
Files:
6 edited

Unmodified
Removed
• ## trunk/GSASIImath.py

 r3187 Spos = atom[-1]['SS1']['Spos'] Sadp = atom[-1]['SS1']['Sadp'] if generalData['Type'] == 'magnetic': Smag = atom[-1]['SS1']['Smag'] atmom = np.array(atom[cx+4:cx+7]) indx = FindAtomIndexByIDs(drawAtoms,dci,[atom[cia+8],],True) for ind in indx: wave = np.zeros(3) uwave = np.zeros(6) mom = np.zeros(3) #how do I handle Sfrac? - fade the atoms? if len(Sfrac): if len(scof): wave += np.sum(posFourier(tauT,np.array(scof),np.array(ccof)),axis=1) if generalData['Type'] == 'magnetic' and len(Smag): scof = [] ccof = [] for i,spos in enumerate(Smag): scof.append(spos[0][:3]) ccof.append(spos[0][3:]) if len(scof): mom += np.sum(posFourier(tauT,np.array(scof),np.array(ccof)),axis=1) if len(Sadp): scof = [] X = G2spc.ApplyStringOps(opr,SGData,atxyz+wave) drawatom[dcx:dcx+3] = X if generalData['Type'] == 'magnetic': M = G2spc.ApplyStringOpsMom(opr,SGData,atmom+mom) drawatom[dcx+3:dcx+6] = M return drawAtoms,Fade Vol = cell[6] im = 0 if generalData['Type'] in ['modulated','magnetic',]: if generalData['Modulated'] == True: im = 1 Hmax = np.asarray(G2lat.getHKLmax(dmin,SGData,A),dtype='i')+1