Changeset 3703

Timestamp:

Oct 24, 2018 4:30:34 PM (4 years ago)

Author:

vondreele

Message:

refactoring of GetSSfxuinel

Location:

trunk

Files:

• GSASIIconstrGUI.py (modified) (4 diffs)
• GSASIIphsGUI.py (modified) (1 diff)
• GSASIIspc.py (modified) (9 diffs)

trunk/GSASIIconstrGUI.py

@@ -1287 +1287 @@
     UseList = newPhase['Histograms']
     detTrans = np.abs(nl.det(Trans))
-#    invTrans = nl.inv(Trans)
     nAcof = G2lat.cell2A(newPhase['General']['Cell'][1:7])
     
@@ -1305 +1304 @@
     varyList = []
     xnames = ['dAx','dAy','dAz']
+#    invTrans = nl.inv(Trans)
 #    Us = ['AU11','AU22','AU33','AU12','AU13','AU23']
 #    Uids = [[0,0,'AU11'],[1,1,'AU22'],[2,2,'AU33'],[0,1,'AU12'],[0,2,'AU13'],[1,2,'AU23']]
@@ -1356 +1356 @@
 #                    DepConsDict[Uid[2]].append([abs(nU%1.),G2obj.G2VarObj(parm)])
 #        nUcof = atom[iu:iu+6]
+#        conStrings = []
 #        for iU,Usi in enumerate(Us):
 #            parm = '%d::%s;%d'%(npId,Usi,ia)
@@ -1361 +1362 @@
 #            varyList.append(parm)
 #            IndpCon = [1.0,G2obj.G2VarObj(parm)]
+#            conStr = str([IndpCon,DepConsDict[Usi]])
+#            if conStr in conStrings:
+#                continue
+#            conStrings.append(conStr)
 #            if len(DepConsDict[Usi]) == 1:
 #                if DepConsDict[Usi][0]:

trunk/GSASIIphsGUI.py

@@ -5005 +5005 @@
                             if waveTyp in ['ZigZag','Block','SawTooth','Crenel']:
                                 nx = 1
-                            CSI = G2spc.GetSSfxuinel(waveTyp,Stype,1,xyz,SGData,SSGData,debug=True)[0]
+                            CSI = G2spc.GetSSfxuinel(waveTyp,Stype,1,xyz,SGData,SSGData)[0]
                         else:
-                            CSI = G2spc.GetSSfxuinel('Fourier',Stype,iwave+1-nx,xyz,SGData,SSGData)
+                            CSI = G2spc.GetSSfxuinel('Fourier',Stype,iwave+1-nx,xyz,SGData,SSGData)[0]
                         waveName = 'Fourier'
                         if Stype == 'Sfrac':

trunk/GSASIIspc.py

@@ -2557 +2557 @@
         
     def DoFrac():
-        dF = None
-        dFTP = None
+        delt2 = np.eye(2)*0.001
+        dF = fracFourier(tau,nH,delt2[:1],delt2[1:]).squeeze()
+        dFTP = []
         if siteSym == '1':
             CSI = [[1,0],[2,0]],2*[[1.,0.],]
@@ -2564 +2565 @@
             CSI = [[1,0],[0,0]],2*[[1.,0.],]
         else:
-            delt2 = np.eye(2)*0.001
             FSC = np.ones(2,dtype='i')
             CSI = [np.zeros((2),dtype='i'),np.zeros(2)]
@@ -2615 +2615 @@
         
     def DoXYZ():
-        dX,dXTP = None,None
+        delt4 = np.ones(4)*0.001
+        delt5 = np.ones(5)*0.001
+        delt6 = np.eye(6)*0.001
+        if 'Fourier' in waveType:
+            dX = posFourier(tau,nH,delt6[:3],delt6[3:]) #+np.array(XYZ)[:,nxs,nxs]
+              #3x6x12 modulated position array (X,Spos,tau)& force positive
+        elif waveType == 'Sawtooth':
+            dX = posSawtooth(tau,delt4[0],delt4[1:])
+        elif waveType in ['ZigZag','Block']:
+            if waveType == 'ZigZag':
+                dX = posZigZag(tau,delt5[:2],delt5[2:])
+            else:
+                dX = posBlock(tau,delt5[:2],delt5[2:])
+        dXTP = []
         if siteSym == '1':
             CSI = [[1,0,0],[2,0,0],[3,0,0], [4,0,0],[5,0,0],[6,0,0]],6*[[1.,0.,0.],]
@@ -2621 +2634 @@
             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.],]
         else:
-            delt4 = np.ones(4)*0.001
-            delt5 = np.ones(5)*0.001
-            delt6 = np.eye(6)*0.001
             if 'Fourier' in waveType:
-                dX = posFourier(tau,nH,delt6[:3],delt6[3:]) #+np.array(XYZ)[:,nxs,nxs]
-                  #3x6x12 modulated position array (X,Spos,tau)& force positive
                 CSI = [np.zeros((6,3),dtype='i'),np.zeros((6,3))]
             elif waveType == 'Sawtooth':
-                dX = posSawtooth(tau,delt4[0],delt4[1:])
                 CSI = [np.array([[1,0,0],[2,0,0],[3,0,0],[4,0,0]]),
                     np.array([[1.0,.0,.0],[1.0,.0,.0],[1.0,.0,.0],[1.0,.0,.0]])]
             elif waveType in ['ZigZag','Block']:
-                if waveType == 'ZigZag':
-                    dX = posZigZag(tau,delt5[:2],delt5[2:])
-                else:
-                    dX = posBlock(tau,delt5[:2],delt5[2:])
                 CSI = [np.array([[1,0,0],[2,0,0],[3,0,0],[4,0,0],[5,0,0]]),
                     np.array([[1.0,.0,.0],[1.0,.0,.0],[1.0,.0,.0],[1.0,.0,.0],[1.0,.0,.0]])]
@@ -2717 +2720 @@
         
     def DoUij():
-        dU,dUTP = None,None
+        delt12 = np.eye(12)*0.0001
+        dU = posFourier(tau,nH,delt12[:6],delt12[6:])                  #Uij modulations - 6x12x12 array
+        dUTP = []
         if siteSym == '1':
             CSI = [[1,0,0],[2,0,0],[3,0,0],[4,0,0],[5,0,0],[6,0,0], 
@@ -2725 +2730 @@
                 6*[[0.,0.,0.],]+[[1.,0.,0.],[1.,0.,0.],[1.,0.,0.],[1.,0.,0.],[1.,0.,0.],[1.,0.,0.]]
         else:
-            tau = np.linspace(0,1,49,True)
-            delt12 = np.eye(12)*0.0001
-            dU = posFourier(tau,nH,delt12[:6],delt12[6:])                  #Uij modulations - 6x12x12 array
             CSI = [np.zeros((12,3),dtype='i'),np.zeros((12,3))]
             USC = np.ones(12,dtype='i')
@@ -2830 +2832 @@
     
     def DoMag():
-        dM = []
+        delt6 = np.eye(6)*0.001
+        dM = posFourier(tau,nH,delt6[:3],delt6[3:]) #+np.array(Mxyz)[:,nxs,nxs]
         dMTP = []
         CSI = [[1,0,0],[2,0,0],[3,0,0], [4,0,0],[5,0,0],[6,0,0]],6*[[1.,0.,0.],]
@@ -2838 +2841 @@
             CSI = 3*[[0,0,0],]+[[1,0,0],[2,0,0],[3,0,0]],3*[[0.,0.,0.],]+3*[[1.,0.,0.],]
         else:
-            tau = np.linspace(0,1,49,True)
-            delt6 = np.eye(6)*0.001
-            dM = posFourier(tau,nH,delt6[:3],delt6[3:]) #+np.array(Mxyz)[:,nxs,nxs]
               #3x6x12 modulated moment array (M,Spos,tau)& force positive
             CSI = [np.zeros((6,3),dtype='i'),np.zeros((6,3))]
@@ -2955 +2955 @@
         return CSI,dF,dFTP
     else:
-        return CSI
+        return CSI,[],[]
     
 def MustrainNames(SGData):