Changeset 4046 for trunk/GSASIIstrMath.py

Timestamp:

Jun 30, 2019 9:53:33 PM (4 years ago)

Author:

toby

Message:

remove histograms that are not added to a phse from the Seq Ref refinement; skip histograms w/o Use flag in mass fraction computation

File:

• trunk/GSASIIstrMath.py (modified) (8 diffs)

trunk/GSASIIstrMath.py

@@ -3013 +3013 @@
                     continue
                 Phase = Phases[phase]
+                if histogram not in Phase['Histograms']:
+                    continue
                 im = 0
                 if Phase['General'].get('Modulated',False):
@@ -3114 +3116 @@
         print ('GetFobsSq t=',time.time()-starttime)
                 
-def getPowderProfile(parmDict,x,varylist,Histogram,Phases,calcControls,pawleyLookup):
+def getPowderProfile(parmDict,x,varylist,Histogram,Phases,calcControls,pawleyLookup,histogram=None):
     'Computes the powder pattern for a histogram based on contributions from all used phases'
     if GSASIIpath.GetConfigValue('Show_timing',False): starttime = time.time()
@@ -3173 +3175 @@
             continue
         Phase = Phases[phase]
+        if histogram and not histogram in Phase['Histograms']:
+            continue
         pId = Phase['pId']
         pfx = '%d::'%(pId)
@@ -3318 +3322 @@
     ptx.pyqlmninit()            #initialize fortran arrays for spherical harmonics for each processor
     parmDict,x,varylist,Histogram,Phases,rigidbodyDict,calcControls,pawleyLookup,dependentVars = args[:9]
-    prc=0
-    tprc=1
+    prc,tprc,histogram = 0,1,None
     if len(args) >= 10: prc=args[9]
     if len(args) >= 11: tprc=args[10]
+    if len(args) >= 12: histogram=args[11]
     def cellVaryDerv(pfx,SGData,dpdA): 
         if SGData['SGLaue'] in ['-1',]:
@@ -3390 +3394 @@
             continue
         Phase = Phases[phase]
+        if histogram and histogram not in Phase['Histograms']:
+            continue
         SGData = Phase['General']['SGData']
         SGMT = np.array([ops[0].T for ops in SGData['SGOps']])
@@ -3855 +3861 @@
                 dMdvh = None
                 depDerivDict = None
-                profArgs = [
+                # old approach, create all args prior to use
+#                profArgs = [
+#                    (parmDict,x[xB:xF],varylist,Histogram,Phases,rigidbodyDict,calcControls,pawleyLookup,dependentVars,
+#                     i,ncores,histogram) for i in range(ncores)]
+#                for dmdv,depDerivs in MPpool.imap_unordered(getPowderProfileDervMP,profArgs):
+                # better, use a generator so arg is created as used
+                profGenArgs = (
                     (parmDict,x[xB:xF],varylist,Histogram,Phases,rigidbodyDict,calcControls,pawleyLookup,dependentVars,
-                     i,ncores) for i in range(ncores)]
-                for dmdv,depDerivs in MPpool.imap_unordered(getPowderProfileDervMP,profArgs):
+                     i,ncores,histogram) for i in range(ncores))
+                for dmdv,depDerivs in MPpool.imap_unordered(getPowderProfileDervMP,profGenArgs):
                     if dMdvh is None:
                        dMdvh = dmdv
@@ -3868 +3880 @@
             else:
                 dMdvh,depDerivDict = getPowderProfileDervMP([parmDict,x[xB:xF],
-                    varylist,Histogram,Phases,rigidbodyDict,calcControls,pawleyLookup,dependentVars])
+                    varylist,Histogram,Phases,rigidbodyDict,calcControls,pawleyLookup,dependentVars,0,1,histogram])
                 #dMdvh = getPowderProfileDerv(parmDict,x[xB:xF],
                 #    varylist,Histogram,Phases,rigidbodyDict,calcControls,pawleyLookup,dependentVars)
@@ -3950 +3962 @@
             xF = np.searchsorted(x,Limits[1])+1
             yc[xB:xF],yb[xB:xF] = getPowderProfile(parmDict,x[xB:xF],
-                varylist,Histogram,Phases,calcControls,pawleyLookup)
+                varylist,Histogram,Phases,calcControls,pawleyLookup,histogram)
             yc[xB:xF] += yb[xB:xF]
             if not np.any(y):                   #fill dummy data