Changeset 4884

Timestamp:

Apr 15, 2021 10:22:56 PM (2 years ago)

Author:

toby

Message:

add all cell params to CIF when Dij values are used

Location:

trunk

Files:

• GSASIIctrlGUI.py (modified) (1 diff)
• exports/G2export_CIF.py (modified) (7 diffs)

trunk/GSASIIctrlGUI.py

@@ -722 +722 @@
         elif self.OKcontrol and previousInvalid:
             self.OKcontrol(True)
-        # always store the result
-        if self.CIFinput and '2' in platform.python_version_tuple()[0]: # CIF/Py2 make results ASCII
-            self.result[self.key] = val.encode('ascii','replace') 
-        else:
-            self.result[self.key] = val
-        log.LogVarChange(self.result,self.key)
+        self._SaveStringValue()         # always store the result
 
     def _GetStringValue(self,event):

trunk/exports/G2export_CIF.py

@@ -60 +60 @@
 import GSASIImapvars as G2mv
 import GSASIIElem as G2el
+import GSASIIpy3 as G2py3
 
 DEBUG = False    #True to skip printing of reflection/powder profile lists
 
 CIFdic = None
+
+cellNames = ['length_a','length_b','length_c',
+             'angle_alpha','angle_beta ','angle_gamma',
+             'volume']
+
 
 # Refactored over here to allow access by GSASIIscriptable.py
@@ -695 +701 @@
             return ('?',None)
 
+    def ShowHstrainCells(self,phasenam,datablockidDict):
+        '''Displays the unit cell parameters for phases where Dij values create 
+        mutiple sets of lattice parameters. At present there is no way defined for this in 
+        CIF, so local data names are used.
+        '''
+        phasedict = self.Phases[phasenam] # pointer to current phase info
+        Tlist = {}  # histname & T values used for cell w/o Hstrain
+        DijTlist = {} # hId & T values used for cell w/Hstrain
+        # scan over histograms used in this phase
+        for h in phasedict['Histograms']:
+            if not phasedict['Histograms'][h]['Use']: continue
+            if np.any(abs(np.array(phasedict['Histograms'][h]['HStrain'][0])) > 1e-8):
+                DijTlist[h] = self.Histograms[h]['Sample Parameters']['Temperature']
+            else:
+                Tlist[h] = self.Histograms[h]['Sample Parameters']['Temperature']
+        if len(DijTlist) == 0: return
+        if len(Tlist) + len(DijTlist) < 2: return
+        SGData = phasedict['General']['SGData']
+        for i in range(len(G2py3.cellGUIlist)):
+            if SGData['SGLaue'] in G2py3.cellGUIlist[i][0]:
+                terms = G2py3.cellGUIlist[i][5] + [6]
+                break
+        else:
+            print('ShowHstrainCells error: Laue class not found',SGData['SGLaue'])
+            terms = list(range(7))
+        
+        WriteCIFitem(self.fp, '\n# cell parameters generated by hydrostatic strain')
+        WriteCIFitem(self.fp, 'loop_')
+        WriteCIFitem(self.fp, '\t _gsas_measurement_temperature')
+        for i in terms:
+            WriteCIFitem(self.fp, '\t _gsas_cell_'+cellNames[i])
+        WriteCIFitem(self.fp, '\t _gsas_cell_histogram_blockid')
+        for h,T in Tlist.items():
+            pId = phasedict['pId']
+            hId = self.Histograms[h]['hId']
+            cellList,cellSig = G2strIO.getCellSU(pId,hId,
+                                        phasedict['General']['SGData'],
+                                        self.parmDict,
+                                        self.OverallParms['Covariance'])
+            line = '  ' + PutInCol(G2mth.ValEsd(T,-1.),6)
+            for i in terms:
+                line += PutInCol(G2mth.ValEsd(cellList[i],cellSig[i]),12)
+            line += ' ' + datablockidDict[h]
+            WriteCIFitem(self.fp, line)
+        for h,T in DijTlist.items():
+            pId = phasedict['pId']
+            hId = self.Histograms[h]['hId']
+            cellList,cellSig = G2strIO.getCellSU(pId,hId,
+                                        phasedict['General']['SGData'],
+                                        self.parmDict,
+                                        self.OverallParms['Covariance'])
+            line = '  ' + PutInCol(G2mth.ValEsd(T,-1.),6)
+            for i in terms:
+                line += PutInCol(G2mth.ValEsd(cellList[i],cellSig[i]),12)
+            line += ' ' + datablockidDict[h]
+            WriteCIFitem(self.fp, line)       
+
     def _Exporter(self,event=None,phaseOnly=None,histOnly=None,IncludeOnlyHist=None):
         '''Basic code to export a CIF. Export can be full or simple, as set by
         phaseOnly and histOnly which skips distances & angles, etc.
 
-          phaseOnly: used to export only one phase
-          histOnly: used to export only one histogram
-          IncludeOnlyHist: used for a full CIF that includes only one of the
+        :param bool phaseOnly: used to export only one phase
+        :param bool histOnly: used to export only one histogram
+        :param bool IncludeOnlyHist: used for a full CIF that includes only one of the
             histograms (from a sequential fit) #TODO: needs lots of work!
         '''
@@ -1259 +1322 @@
 
             defsigL = 3*[-0.00001] + 3*[-0.001] + [-0.01] # significance to use when no sigma
-            names = ['length_a','length_b','length_c',
-                     'angle_alpha','angle_beta ','angle_gamma',
-                     'volume']
             prevsig = 0
-            for lbl,defsig,val,sig in zip(names,defsigL,cellList,cellSig):
+            for lbl,defsig,val,sig in zip(cellNames,defsigL,cellList,cellSig):
                 if sig:
                     txt = G2mth.ValEsd(val,sig)
@@ -2142 +2202 @@
         if phaseOnly: #====Phase only CIF ================================
             print('Writing CIF output to file '+self.filename)
-            #self.OpenFile()
             oneblock = True
             self.quickmode = True
@@ -2151 +2210 @@
             # report the phase info
             WritePhaseInfo(phaseOnly)
-            #self.CloseFile()
             return
         elif histOnly: #====Histogram only CIF ================================
             print('Writing CIF output to file '+self.filename)
-            #self.OpenFile()
             hist = histOnly
             #histname = histOnly.replace(' ','')
@@ -2312 +2369 @@
         #======================================================================
         print('Writing CIF output to file '+self.filename+"...")
-        #self.OpenFile()
         if self.currentExportType == 'single' or self.currentExportType == 'powder':
             #======Data only CIF (powder/xtal) ====================================
@@ -2454 +2510 @@
                 if PP:
                     WriteCIFitem(self.fp, '_pd_proc_ls_profile_function',PP)
+                self.ShowHstrainCells(phasenam,datablockidDict)
 
             #============================================================