Changeset 4657 for trunk

Timestamp:

Nov 11, 2020 2:43:03 PM (3 years ago)

Author:

toby

Message:

fix CIF bug with excluded points

File:

• trunk/exports/G2export_CIF.py (modified) (6 diffs)

trunk/exports/G2export_CIF.py

@@ -356 +356 @@
 
 
-# Refactored over here to allow access by GSASIIscriptable.py
 def FmtAtomType(sym):
     'Reformat a GSAS-II atom type symbol to match CIF rules'
@@ -368 +367 @@
 
 
-# Refactored over here to allow access by GSASIIscriptable.py
 def PutInCol(val, wid):
     val = str(val).replace(' ', '')
     if not val: val = '?'
     fmt = '{:' + str(wid) + '} '
-    return fmt.format(val)
+    try:
+        return fmt.format(val)
+    except TypeError:
+        return fmt.format('.')
 
 
@@ -1177 +1178 @@
         def Yfmt(ndec,val):
             'Format intensity values'
-            out = ("{:."+str(ndec)+"f}").format(val)
-            out = out.rstrip('0')  # strip zeros to right of decimal
-            return out.rstrip('.')  # and decimal place when not needed
-
+            try:
+                out = ("{:."+str(ndec)+"f}").format(val)
+                out = out.rstrip('0')  # strip zeros to right of decimal
+                return out.rstrip('.')  # and decimal place when not needed
+            except TypeError:
+                return '.'
         def WriteReflStat(refcount,hklmin,hklmax,dmin,dmax,nRefSets=1):
             'Write reflection statistics'
@@ -1406 +1409 @@
             WriteCIFitem(self.fp, '\n# POWDER DATA TABLE')
             # is data fixed step? If the step varies by <0.01% treat as fixed step
-            steps = histblk['Data'][0][1:] - histblk['Data'][0][:-1]
-            if abs(max(steps)-min(steps)) > abs(max(steps))/10000.:
+            steps = abs(histblk['Data'][0][1:] - histblk['Data'][0][:-1])
+            if (max(steps)-min(steps)) > np.mean(steps)/10000.:
                 fixedstep = False
             else:
@@ -1416 +1419 @@
                 WriteCIFitem(self.fp, '_pd_meas_2theta_range_min', G2mth.ValEsd(histblk['Data'][0][0],-0.00009))
                 WriteCIFitem(self.fp, '_pd_meas_2theta_range_max', G2mth.ValEsd(histblk['Data'][0][-1],-0.00009))
-                WriteCIFitem(self.fp, '_pd_meas_2theta_range_inc', G2mth.ValEsd(steps.sum()/len(steps),-0.00009))
+                WriteCIFitem(self.fp, '_pd_meas_2theta_range_inc', G2mth.ValEsd(np.mean(steps),-0.00009))
                 # zero correct, if defined
                 zerolst = histblk['Instrument Parameters'][0].get('Zero')
@@ -2101 +2104 @@
         # give the user a window to edit CIF contents
         if not self.author:
+            self.author = self.OverallParms['Controls']["Author"]
+            self.shortauthorname = self.author.replace(',','').replace(' ','')[:20]
+        if not self.author:
             if not EditAuthor(): return
         self.ValidateAscii([('Author name',self.author),]) # check for ASCII strings where needed, warn on problems