Changeset 2005

Timestamp:

Oct 14, 2015 2:59:50 PM (6 years ago)

Author:

vondreele

Message:

add print every 100 refl. in structurefactorderv routines
fix atom loc problem

Location:

trunk

Files:

• GSASIImath.py (modified) (3 diffs)
• GSASIIphsGUI.py (modified) (1 diff)
• GSASIIstrMath.py (modified) (2 diffs)

trunk/GSASIImath.py

@@ -1008 +1008 @@
         deltx = 0.00001
         deltf = 0.0001
-        deltu = 0.000001
+        deltu = 0.00001
         for i in range(Mx[1]):  #atoms
             for j in range(Mx[2]):  #waves
@@ -1019 +1019 @@
                     dGdMxC[:,:,j,k] += (Cap-Cam)/(2*deltx) 
                     dGdMxS[:,:,j,k] += (Sap-Sam)/(2*deltx) 
+        Ca0,Sa0 = np.squeeze(Modulation(waveTypes,np.array([H,]),FSSdata,XSSdata,USSdata,Mast))
+        for i in range(Mu[1]):  #atoms
+            for j in range(Mu[2]):  #waves
+                for k in range(Mu[3]):  #coeff
+                    USSdata[k,j,i] += deltu
+                    Cap,Sap = np.squeeze(Modulation(waveTypes,np.array([H,]),FSSdata,XSSdata,USSdata,Mast))
+                    USSdata[k,j,i] -= deltu
+                    dGdMuC[:,:,j,k] += (Cap-Ca0)/deltu 
+                    dGdMuS[:,:,j,k] += (Sap-Sa0)/deltu 
+#        GSASIIpath.IPyBreak()
     else:   #analytic derivatives                 
         glTau,glWt = pwd.pygauleg(0.,1.,32)         #get Gauss-Legendre intervals & weights
@@ -1082 +1092 @@
         dGdMxS = np.concatenate((dGdMxSa,dGdMxSb),axis=-1)
 # ops x atoms x waves x xyz - imaginary part
-    GSASIIpath.IPyBreak()
     return np.array([cosHA,sinHA]),[dGdMfC,dGdMfS],[dGdMxC,dGdMxS],[dGdMuC,dGdMuS]
     

trunk/GSASIIphsGUI.py

@@ -3242 +3242 @@
     def DrawAtomsDeleteByIDs(IDs):
         atomData = data['Drawing']['Atoms']
-        loc = data['Drawing']['atomPtrs'][3]+8
+        cx,ct,cs,ci = data['General']['AtomPtrs']
+        loc = ci+8
         indx = G2mth.FindAtomIndexByIDs(atomData,loc,IDs)
         indx.reverse()

trunk/GSASIIstrMath.py

@@ -916 +916 @@
             2.*fbs[0]*np.array([np.sum(dfbdba*dBabdA),np.sum(-dfbdba*parmDict[phfx+'BabA']*SQfactor*dBabdA)]).T
 #        GSASIIpath.IPyBreak()
-    print ' derivative time %.4f\r'%(time.time()-time0)
+        if not iref%100 :
+            print ' %d derivative time %.4f\r'%(iref,time.time()-time0),
         #loop over atoms - each dict entry is list of derivatives for all the reflections
     if nTwin > 1:
@@ -1274 +1275 @@
             2.*fbs[0]*np.array([np.sum(dfbdba*dBabdA),np.sum(-dfbdba*parmDict[phfx+'BabA']*SQfactor*dBabdA)]).T
         #loop over atoms - each dict entry is list of derivatives for all the reflections
+        if not iref%100 :
+            print ' %d derivative time %.4f\r'%(iref,time.time()-time0),
     for i in range(len(Mdata)):     #loop over atoms  
         dFdvDict[pfx+'Afrac:'+str(i)] = dFdfr.T[i]