Changeset 1820 for trunk/GSASIIstrIO.py

Timestamp:

Apr 29, 2015 2:04:05 PM (8 years ago)

Author:

vondreele

Message:

fix issues in reading powder peak lists (since TOF added)
force reload of data after Refine
add Move Peaks to Background menu - moves fitted background peaks to Peak List for possible indexing
increase number of possible peaks in background to 30!
fix bug in LS output for Pawley refinements
reformat background peak output from Refine

File:

• trunk/GSASIIstrIO.py (modified) (3 diffs)

trunk/GSASIIstrIO.py

@@ -1905 +1905 @@
                     SHtextureSig[name] = sigDict[aname]
             PrintSHtextureAndSig(textureData,SHtextureSig)
-        if phase in RestraintDict:
+        if phase in RestraintDict and not Phase['General'].get('doPawley'):
             PrintRestraints(cell[1:7],SGData,General['AtomPtrs'],Atoms,AtLookup,
                 textureData,RestraintDict[phase],pFile)
@@ -2652 +2652 @@
                 line = ' peak'+'%2d'%(j)+':'
                 for i in range(4):
-                    line += '%10.3f %5s'%(term[2*i],bool(term[2*i+1]))                    
+                    line += '%12.3f %5s'%(term[2*i],bool(term[2*i+1]))                    
                 print >>pFile,line
         
@@ -2867 +2867 @@
                 print >>pFile,sigstr
         if DebyePeaks['nPeaks']:
-            ifAny = False
-            ptfmt = "%14.3f"
-            names =  ' names :'
-            ptstr =  ' values:'
-            sigstr = ' esds  :'
-            for item in sigDict:
-                if 'BkPk' in item:
-                    ifAny = True
-                    names += '%14s'%(item)
-                    ptstr += ptfmt%(parmDict[item])
-                    sigstr += ptfmt%(sigDict[item])
-            if ifAny:
-                print >>pFile,'\n Single peak coefficients'
-                print >>pFile,names
+            print >>pFile,'\n Single peak coefficients:'
+            parms =    ['BkPkpos','BkPkint','BkPksig','BkPkgam']
+            line = ' peak no. '
+            for parm in parms:
+                line += '%14s%12s'%(parm.center(14),'esd'.center(12))
+            print >>pFile,line
+            for ip in range(DebyePeaks['nPeaks']):
+                ptstr = ' %4d '%(ip)
+                for parm in parms:
+                    fmt = '%14.3f'
+                    efmt = '%12.3f'
+                    if parm == 'BkPkpos':
+                        fmt = '%14.4f'
+                        efmt = '%12.4f'
+                    name = pfx+parm+';%d'%(ip)
+                    ptstr += fmt%(parmDict[name])
+                    if name in sigDict:
+                        ptstr += efmt%(sigDict[name])
+                    else:
+                        ptstr += 12*' '
                 print >>pFile,ptstr
-                print >>pFile,sigstr
         sumBk = np.array(Histogram['sumBk'])
         print >>pFile,' Background sums: empirical %.3g, Debye %.3g, peaks %.3g, Total %.3g'    \