Changeset 3095 for trunk/GSASIIphsGUI.py


Ignore:
Timestamp:
Sep 21, 2017 2:42:50 PM (4 years ago)
Author:
vondreele
Message:

add new confit parm: Show_timing
enable editing of the Use column in seq results table; doesn't seem to affect plot tho.
always print Found SVD zeros in seq refinement as well
add local directory to path for finding fit equation functions
add a pretranslate vector to atom transformations - still needs work tho.
couple of TODOs in G2strMain for fix parameters in seq refinements
change 'debug' to 'Show_timing' in G2strMath

File:
1 edited

Legend:

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  • trunk/GSASIIphsGUI.py

    r3092 r3095  
    331331################################################################################
    332332class TransformDialog(wx.Dialog):
    333     ''' Phase transformation
     333    ''' Phase transformation X' = M*(X-U)+V
    334334   
    335335    :param wx.Frame parent: reference to parent frame (or None)
     
    349349#        else:
    350350        self.Trans = np.eye(3)
    351         self.Vec = np.zeros(3)
     351        self.Uvec = np.zeros(3)
     352        self.Vvec = np.zeros(3)
    352353        self.oldSpGrp = phase['General']['SGData']['SpGrp']
    353354        self.oldSGdata = phase['General']['SGData']
     
    440441        MatSizer = wx.BoxSizer(wx.HORIZONTAL)
    441442        transSizer = wx.BoxSizer(wx.VERTICAL)
    442         transSizer.Add(wx.StaticText(self.panel,label=" XYZ Transformation matrix & vector: M*X+V = X'"))
     443        transSizer.Add(wx.StaticText(self.panel,label=" XYZ Transformation matrix & vectors: M*(X-U)+V = X'"))
    443444#        if self.Super:
    444445#            Trmat = wx.FlexGridSizer(4,4,0,0)
     
    455456        commonSizer.Add(common,0,WACV)
    456457        transSizer.Add(commonSizer)
    457         Trmat = wx.FlexGridSizer(3,5,0,0)
     458        Trmat = wx.FlexGridSizer(3,6,0,0)
    458459        for iy,line in enumerate(self.Trans):
    459460            for ix,val in enumerate(line):
     
    461462                Trmat.Add(item)
    462463            Trmat.Add((25,0),0)
    463             vec = G2G.ValidatedTxtCtrl(self.panel,self.Vec,iy,nDig=(10,3),size=(65,25))
     464            vec = G2G.ValidatedTxtCtrl(self.panel,self.Uvec,iy,nDig=(10,3),size=(65,25))
     465            Trmat.Add(vec)
     466            vec = G2G.ValidatedTxtCtrl(self.panel,self.Vvec,iy,nDig=(10,3),size=(65,25))
    464467            Trmat.Add(vec)
    465468        transSizer.Add(Trmat)
     
    525528            self.Phase['General']['Name'] += ' %s'%(self.Common)
    526529        self.Phase['General']['Cell'][1:] = G2lat.TransformCell(self.oldCell[:6],self.Trans)           
    527         return self.Phase,self.Trans,self.Vec,self.ifMag,self.ifConstr,self.Common
     530        return self.Phase,self.Trans,self.Uvec,self.Vvec,self.ifMag,self.ifConstr,self.Common
    528531
    529532    def OnOk(self,event):
     
    21762179        try:
    21772180            if dlg.ShowModal() == wx.ID_OK:
    2178                 newPhase,Trans,Vec,ifMag,ifConstr,Common = dlg.GetSelection()
     2181                newPhase,Trans,Uvec,Vvec,ifMag,ifConstr,Common = dlg.GetSelection()
    21792182            else:
    21802183                return
     
    21892192            for atom in Atoms:
    21902193                for i in range(3):
    2191                     atom[cx+i] += Vec[i]
     2194                    atom[cx+i] -= Uvec[i]
    21922195                atom[cs:cs+2] = G2spc.SytSym(atom[cx:cx+3],SGData)[:2]
    21932196            data['Drawing'] = []
    21942197        else:
    21952198            phaseName = newPhase['General']['Name']
    2196             newPhase,atCodes = G2lat.TransformPhase(data,newPhase,Trans,Vec,ifMag)
     2199            newPhase,atCodes = G2lat.TransformPhase(data,newPhase,Trans,Vvec,ifMag)
    21972200            detTrans = np.abs(nl.det(Trans))
    21982201   
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