Changeset 1978

Timestamp:

Sep 24, 2015 4:34:39 PM (8 years ago)

Author:

vondreele

Message:

fix to update reflections in HKLplot
remove ZigZag? from incommensurate list
add pylab to G2math if in debug mode
revisions to modulations anticipating Crenel & Sawtooth
fixes to SS structure factor calcs. Some success.

Location:

trunk

Files:

• GSASIImath.py (modified) (2 diffs)
• GSASIIphsGUI.py (modified) (3 diffs)
• GSASIIplot.py (modified) (3 diffs)
• GSASIIstrIO.py (modified) (3 diffs)
• GSASIIstrMath.py (modified) (4 diffs)

trunk/GSASIImath.py

@@ -35 +35 @@
 import scipy.optimize as so
 import pypowder as pwd
+if GSASIIpath.GetConfigValue('debug'):
+    import pylab as pl
 
 sind = lambda x: np.sin(x*np.pi/180.)
@@ -939 +941 @@
             nf = 0
             nx = 0
-            XmodZ = 0
-            FmodZ = 0
+            XmodZ = np.zeros((Ax.shape[0],Ax.shape[1],3,32))
+            FmodZ = np.zeros((Af.shape[0],Af.shape[1],32))
             if 'Crenel' in waveTypes:
+                nC = np.where('Crenel' in waveTypes)
                 nf = 1
-                FmodC = 0   #replace
+                #FmodZ = 0   replace
         else:
             nx = 1
             if 'Sawtooth' in waveTypes:
-                XmodZ = 0   #replace
-            else:
-                XmodZ = 0   #replace (use?)
+                nS = np.where('Sawtooth' in waveTypes)
+                #XmodZ = 0   replace
         if Af.shape[1]:
             tauF = np.arange(1.,Af.shape[1]+1-nf)[:,nxs]*glTau  #Fwaves x 32
-            FmodA = Af[:,nf:,nxs]*np.sin(twopi*tauF[nxs,:,:])
+            FmodA = Af[:,nf:,nxs]*np.sin(twopi*tauF[nxs,:,:])   #atoms X Fwaves X 32
             FmodB = Bf[:,nf:,nxs]*np.cos(twopi*tauF[nxs,:,:])
-            Fmod = np.sum(FmodA+FmodB+FmodC,axis=1)
+            Fmod = np.sum(FmodA+FmodB+FmodC,axis=1)             #atoms X 32; sum waves
         else:
             Fmod = 1.0           

trunk/GSASIIphsGUI.py

@@ -2378 +2378 @@
                 iatm,item = Indx[Obj.GetId()]
                 nt = numVals[Stype]
-                if not len(atomData[iatm][-1][SS][item]) and waveType in ['ZigZag','Sawtooth'] and Stype == 'Spos':
+                if not len(atomData[iatm][-1][SS][item]) and waveType in ['Sawtooth',] and Stype == 'Spos':
                     nt = 4
                 atomData[iatm][-1][SS][item].append([[0.0 for i in range(nt)],False])
@@ -2430 +2430 @@
                         Waves = wx.FlexGridSizer(0,4,5,5)
                     elif Stype == 'Spos':
-                        if waveType in ['ZigZag','Sawtooth'] and not iwave:
+                        if waveType in ['Sawtooth',] and not iwave:
                             names = Names[6:]
                             Waves = wx.FlexGridSizer(0,6,5,5)
@@ -2526 +2526 @@
         magNames = ['MXsin','MYsin','MZsin','MXcos','MYcos','MZcos']
         fracNames = ['Fsin','Fcos','Fzero','Fwid']
-        waveTypes = ['Fourier','Sawtooth','ZigZag','Crenel/Fourier']
+        waveTypes = ['Fourier','Sawtooth','Crenel/Fourier']
         Labels = {'Spos':posNames,'Sfrac':fracNames,'Sadp':adpNames,'Smag':magNames}
         mainSizer.Add(wx.StaticText(waveData,label=' Incommensurate propagation wave data:'),0,WACV)

trunk/GSASIIplot.py

@@ -320 +320 @@
     '''
     from matplotlib.patches import Circle,CirclePolygon
-    global HKL,HKLF
+    HKLref = hklRef
+    global HKL,HKLF,HKLref
     
     def OnSCKeyPress(event):
@@ -353 +354 @@
             Data['Type'] = pwdrChoice[event.key]            
             newPlot = True       
-        PlotSngl(G2frame,newPlot,Data,hklRef,Title)
+        PlotSngl(G2frame,newPlot,Data,HKLref,Title)
 
     def OnSCMotion(event):
@@ -441 +442 @@
     HKLF = []
     time0 = time.time()
-    for refl in hklRef:
+    for refl in HKLref:
         H = refl[:3]
         if 'HKLF' in Name:

trunk/GSASIIstrIO.py

@@ -1168 +1168 @@
                             stiw = str(i)+':'+str(iw)
                             if Stype == 'Spos':
-                                if waveType in ['ZigZag','Sawtooth'] and not iw:
+                                if waveType in ['Sawtooth',] and not iw:
                                     names = [pfx+'Tzero:'+stiw,pfx+'Xslope:'+stiw,pfx+'Yslope:'+stiw,pfx+'Zslope:'+stiw]
                                     equivs = [[], [],[],[]]
@@ -1586 +1586 @@
                             nt = 6
                             ot = 0
-                            if waveType in ['Sawtooth','ZigZag'] and not iw:
+                            if waveType in ['Sawtooth',] and not iw:
                                 nt = 4
                                 ot = 6
@@ -1905 +1905 @@
                             stiw = str(i)+':'+str(iw)
                             if Stype == 'Spos':
-                                if waveType in ['ZigZag','Sawtooth'] and not iw:
+                                if waveType in ['Sawtooth',] and not iw:
                                     names = ['Tzero:'+stiw,'Xslope:'+stiw,'Yslope:'+stiw,'Zslope:'+stiw]
                                 else:

trunk/GSASIIstrMath.py

@@ -629 +629 @@
                 if parm in parmDict:
                     keys[key][m][iatm] = parmDict[parm]
-    return waveTypes,FSSdata,XSSdata,USSdata,MSSdata
+    return np.array(waveTypes),FSSdata,XSSdata,USSdata,MSSdata
     
 def GetSSTauM(SGOps,SSOps,pfx,calcControls,XData):
@@ -1025 +1025 @@
         HM += H
         Uniq = np.inner(HM[:3],SGMT)
-        SSUniq = np.inner(HM,SSGMT)
+        SSUniq = np.inner(H,SSGMT)
         Phi = np.inner(HM[:3],SGT)
-        SSPhi = np.inner(HM,SSGT)
+        SSPhi = np.inner(H,SSGT)
         if SGInv:   #if centro - expand HKL sets
             Uniq = np.vstack((Uniq,-Uniq))
@@ -1034 +1034 @@
             SSPhi = np.hstack((SSPhi,-SSPhi))
 #        GSASIIpath.IPyBreak()
-        GfpuA = G2mth.Modulation(waveTypes,SSUniq,FSSdata,XSSdata,USSdata,Mast)
+        GfpuA = G2mth.Modulation(waveTypes,SSUniq,FSSdata,XSSdata,USSdata,Mast) #2 x sym X atoms
         phase = twopi*(np.inner(Uniq,(dXdata.T+Xdata.T))+SSPhi[:,np.newaxis])
         sinp = np.sin(phase)
@@ -1044 +1044 @@
         Tcorr = Tiso*Tuij*Mdata*Fdata/len(Uniq)
         fa = np.array([(FF+FP-Bab)*cosp*Tcorr,-FPP*sinp*Tcorr])     #2 x sym x atoms
-        fb = np.array([(FF+FP-Bab)*sinp*Tcorr,FPP*cosp*Tcorr])
+        fb = np.array([FPP*cosp*Tcorr,(FF+FP-Bab)*sinp*Tcorr])      #swapped around - better?
         fa *= GfpuA
         fb *= GfpuA       
-        fas = np.real(np.sum(np.sum(fa,axis=1),axis=1))
-        fbs = np.real(np.sum(np.sum(fb,axis=1),axis=1))
+        fas = np.sum(np.sum(fa,axis=1),axis=1)
+        fbs = np.sum(np.sum(fb,axis=1),axis=1)
         fasq = fas**2
         fbsq = fbs**2        #imaginary