Changeset 4433 for trunk/exports/G2export_CIF.py

Timestamp:

May 25, 2020 3:08:15 PM (3 years ago)

Author:

toby

Message:

fix problem where histogram has reflections, but is not in phase; alternate atom selection -- in progress

File:

• trunk/exports/G2export_CIF.py (modified) (5 diffs)

trunk/exports/G2export_CIF.py

@@ -1338 +1338 @@
             # compute maximum intensity reflection
             Imax = 0
+            phaselist = []
             for phasenam in histblk['Reflection Lists']:
-                scale = self.Phases[phasenam]['Histograms'][histlbl]['Scale'][0]
+                try:
+                    scale = self.Phases[phasenam]['Histograms'][histlbl]['Scale'][0]
+                except KeyError: # reflection table from removed phase?
+                    continue
+                phaselist.append(phasenam)
                 refList = np.asarray(histblk['Reflection Lists'][phasenam]['RefList'])
                 I100 = scale*refList.T[8]*refList.T[11]
@@ -1348 +1353 @@
 
             WriteCIFitem(self.fp, 'loop_')
-            if len(histblk['Reflection Lists'].keys()) > 1:
+            if len(phaselist) > 1:
                 WriteCIFitem(self.fp, '   _pd_refln_phase_id')
             WriteCIFitem(self.fp, '   ' + refprx + 'index_h' +
@@ -1365 +1370 @@
             dmax = None
             dmin = None
-            for phasenam in histblk['Reflection Lists']:
+            for phasenam in phaselist:
                 scale = self.Phases[phasenam]['Histograms'][histlbl]['Scale'][0]
                 phaseid = self.Phases[phasenam]['pId']
@@ -1380 +1385 @@
                     if dmin is None:
                          dmax = dmin = ref[4]
-                    if len(histblk['Reflection Lists'].keys()) > 1:
+                    if len(phaselist) > 1:
                         s = PutInCol(phaseid,2)
                     else:
@@ -1398 +1403 @@
                     WriteCIFitem(self.fp, "  "+s)
 
-            WriteReflStat(refcount,hklmin,hklmax,dmin,dmax,len(histblk['Reflection Lists']))
+            WriteReflStat(refcount,hklmin,hklmax,dmin,dmax,len(phaselist))
             WriteCIFitem(self.fp, '\n# POWDER DATA TABLE')
             # is data fixed step? If the step varies by <0.01% treat as fixed step