Changeset 3764 for trunk

Timestamp:

Dec 14, 2018 12:05:45 PM (7 years ago)

Author:

vondreele

Message:

fixes to nonFourier modulation & derivatives - zigzag works

Location:

trunk

Files:

• GSASIIstrMain.py (modified) (1 diff)
• GSASIIstrMath.py (modified) (5 diffs)

trunk/GSASIIstrMain.py ¶

@@ -278 +278 @@
 
 #for testing purposes!!!
-    if DEBUG and IfOK:
+    if DEBUG:   # and IfOK:
 #needs: values,HistoPhases,parmDict,varylist,calcControls,pawleyLookup
         fl = open(ospath.splitext(GPXfile)[0]+'.testDeriv','wb')

trunk/GSASIIstrMath.py ¶

@@ -638 +638 @@
         'MXsin:':MSSdata[0],'MYsin:':MSSdata[1],'MZsin:':MSSdata[2],'MXcos:':MSSdata[3],'MYcos:':MSSdata[4],'MZcos:':MSSdata[5]}
     for iatm in range(Natoms):
-        for kind in ['F','P','A','M']:
-            wavetype = []
-            wavetype += [parmDict.get(pfx+kind+'waveType:'+str(iatm),''),]
-            waveTypes.append(wavetype)
+        wavetype = [parmDict.get(pfx+kind+'waveType:'+str(iatm),'') for kind in ['F','P','A','M']]
+        waveTypes.append(wavetype)
         for key in keys:
             for m in range(Nwave[key[0]]):
@@ -647 +645 @@
                 if parm in parmDict:
                     keys[key][m][iatm] = parmDict[parm]
-    return np.array(waveTypes),FSSdata,XSSdata,USSdata,MSSdata
+    return waveTypes,FSSdata,XSSdata,USSdata,MSSdata
     
 def StructureFactor2(refDict,G,hfx,pfx,SGData,calcControls,parmDict):
@@ -1696 +1694 @@
         refl.T[11] = atan2d(fbs[0].T[0],fas[0].T[0])  #ignore f' & f"
         iBeg += blkSize
-    print ('nRef %d time %.4f\r'%(nRef,time.time()-time0))
+#    print ('nRef %d time %.4f\r'%(nRef,time.time()-time0))
 
 def SStructureFactorDerv(refDict,im,G,hfx,pfx,SGData,SSGData,calcControls,parmDict):
@@ -1937 +1935 @@
 
     trefDict = copy.deepcopy(refDict)
-    dM = 1.e-6
+    dM = 1.e-4
     dFdvDict = {}
     for parm in parmDict:
+        if parm == '0':
+            continue
         if parm.split(':')[2] in ['Tmin','Tmax','Xmax','Ymax','Zmax','Fzero','Fwid',]:
             parmDict[parm] += dM
@@ -1946 +1946 @@
             mrefList = SStructureFactor(trefDict,G,hfx,pfx,SGData,SSGData,calcControls,parmDict)
             parmDict[parm] += dM
-            dFdvDict[parm] = (prefList[:,9]-mrefList[:,9])/(2.*dM)
+            dFdvDict[parm] = (prefList[:,9+im]-mrefList[:,9+im])/(2.*dM)
     return dFdvDict