Changeset 4207

Timestamp:

Dec 16, 2019 5:06:50 PM (3 years ago)

Author:

toby

Message:

add density to scripting

Location:

trunk

Files:

• GSASIIscriptable.py (modified) (2 diffs)
• exports/template_phase.cif (modified) (2 diffs)

trunk/GSASIIscriptable.py

@@ -4166 +4166 @@
     @property
     def composition(self):
-        '''Returns a dict where keys are atom types and values are the number of 
+        '''Provides a dict where keys are atom types and values are the number of 
         atoms of that type in cell (such as {'H': 2.0, 'O': 1.0})
         '''
@@ -4178 +4178 @@
         return out
             
+    @property
+    def density(self):
+        '''Provides a scalar with the density of the phase. In case of a 
+        powder this assumes a 100% packing fraction.
+        '''
+        import GSASIImath as G2mth
+        density,mattCoeff = G2mth.getDensity(self.data['General'])
+        return density
     
     @property

trunk/exports/template_phase.cif

@@ -1 @@
-# GSAS phase information template file
+# GSAS-II phase information template file
 
 data_Phase_Template
@@ -36 +36 @@
 #==============================================================================
 
-# 8. Phase information from GSAS
+# 8. Phase information from GSAS-II