Changeset 3805
- Timestamp:
- Jan 28, 2019 5:20:01 PM (4 years ago)
- Location:
- trunk
- Files:
-
- 3 edited
Legend:
- Unmodified
- Added
- Removed
-
trunk/GSASIIdataGUI.py
r3790 r3805 5598 5598 5599 5599 # Phase / Map peaks tab 5600 G2G.Define_wxId('wxID_PEAKSMOVE', 'wxID_PEAKSCLEAR','wxID_PEAKSUNIQUE', 'wxID_PEAKSDELETE', 5600 G2G.Define_wxId('wxID_PEAKSMOVE', 'wxID_PEAKSCLEAR','wxID_PEAKSUNIQUE', 'wxID_PEAKSDELETE','wxID_PEAKSSAVE', 5601 5601 'wxID_PEAKSDA','wxID_PEAKSDISTVP', 'wxID_PEAKSVIEWPT', 'wxID_FINDEQVPEAKS', 'wxID_SHOWBONDS',) 5602 5602 self.MapPeaksMenu = wx.MenuBar() … … 5612 5612 self.MapPeaksEdit.Append(G2G.wxID_FINDEQVPEAKS,'Equivalent peaks','Find equivalent peaks') 5613 5613 self.MapPeaksEdit.Append(G2G.wxID_PEAKSUNIQUE,'Unique peaks','Select unique set') 5614 self.MapPeaksEdit.Append(G2G.wxID_PEAKSSAVE,'Save peaks','Save peaks to csv file') 5614 5615 self.MapPeaksEdit.Append(G2G.wxID_PEAKSDELETE,'Delete peaks','Delete selected peaks') 5615 5616 self.MapPeaksEdit.Append(G2G.wxID_PEAKSCLEAR,'Clear peaks','Clear the map peak list') -
trunk/GSASIIphsGUI.py
r3797 r3805 8956 8956 G2plt.PlotStructure(G2frame,data) 8957 8957 8958 def OnPeaksSave(event): 8959 if 'Map Peaks' in data: 8960 mapPeaks = data['Map Peaks'] 8961 pfName = PhaseName+'_peaks.csv' 8962 pfFile = '' 8963 pth = G2G.GetExportPath(G2frame) 8964 dlg = wx.FileDialog(G2frame, 'Choose map peaks file name', pth, pfName, 8965 'csv (*.csv)|*.csv',wx.FD_SAVE|wx.FD_OVERWRITE_PROMPT) 8966 try: 8967 if dlg.ShowModal() == wx.ID_OK: 8968 pfFile = dlg.GetPath() 8969 finally: 8970 dlg.Destroy() 8971 8972 if pfFile: 8973 pf = open(pfFile,'w') 8974 pf.write('"%s"\n'%(PhaseName)) 8975 pf.write(' mag, x, y, z, dzero, dcent \n') 8976 for peak in mapPeaks: 8977 pf.write(' %.4f, %.4f, %.4f, %.4f, %.4f, %.4f \n'%(peak[0],peak[1],peak[2],peak[3],peak[4],peak[5])) 8978 pf.close() 8979 8958 8980 def OnPeaksDelete(event): 8959 8981 if 'Map Peaks' in data: … … 9484 9506 G2frame.Bind(wx.EVT_MENU, OnPeaksEquiv, id=G2G.wxID_FINDEQVPEAKS) 9485 9507 G2frame.Bind(wx.EVT_MENU, OnPeaksUnique, id=G2G.wxID_PEAKSUNIQUE) 9508 G2frame.Bind(wx.EVT_MENU, OnPeaksSave, id=G2G.wxID_PEAKSSAVE) 9486 9509 G2frame.Bind(wx.EVT_MENU, OnPeaksDelete, id=G2G.wxID_PEAKSDELETE) 9487 9510 G2frame.Bind(wx.EVT_MENU, OnPeaksClear, id=G2G.wxID_PEAKSCLEAR) -
trunk/GSASIIstrMath.py
r3803 r3805 1054 1054 Gdata = SGData['MagMom'][nxs,:,nxs]*Gdata #flip vectors according to spin flip * det(opM) 1055 1055 Mag = np.tile(Mag[:,nxs],Nops).T #make Mag same length as Gdata 1056 Kdata = np.inner(Gdata.T,uAmat.T).T/Mag #Cartesian unit vectors 1056 Kdata = np.inner(Gdata.T,uAmat).T #Cartesian unit vectors 1057 Kmean = np.mean(np.sqrt(np.sum(Kdata**2,axis=0)),axis=0) 1058 Kdata /= Kmean 1057 1059 Uij = np.array(G2lat.U6toUij(Uijdata)) 1058 1060 bij = Mast*Uij.T … … 1211 1213 Gones = SGData['MagMom'][nxs,:,nxs]*Gones #flip vectors according to spin flip 1212 1214 Mag = np.tile(Mag[:,nxs],Nops).T #make Mag same length as Gdata 1213 Kdata = np.inner(Gdata.T,uAmat.T).T/Mag #Cartesian unit vectors 1215 Kdata = np.inner(Gdata.T,uAmat).T #Cartesian unit vectors 1216 Kmean = np.mean(np.sqrt(np.sum(Kdata**2,axis=0)),axis=0) 1217 Kdata /= Kmean 1214 1218 Uij = np.array(G2lat.U6toUij(Uijdata)) 1215 1219 bij = Mast*Uij.T … … 1518 1522 GSdata = SGData['MagMom'][nxs,:,nxs,nxs]*GSdata #flip vectors according to spin flip * det(opM) 1519 1523 SMag = np.sqrt(np.sum((np.inner(GSdata.T,Ginv)*GSdata.T),axis=-1)).T 1520 Kdata = np.inner(Gdata.T,uAmat.T).T/SMag[nxs,:,:,:] #Cartesian unit vectors 1524 Kdata = np.inner(GSdata.T,uAmat).T #Cartesian unit vectors 1525 Kmean = np.mean(np.sqrt(np.sum(Kdata**2,axis=0)),axis=0) #normalization --> unit vectors 1526 Kdata /= Kmean #mxyz,nops,ntau,natm 1521 1527 1522 1528 FF = np.zeros(len(Tdata))
Note: See TracChangeset
for help on using the changeset viewer.