Merge remote-tracking branch 'remotes/origin/main'

Author: vondreele

GSASII/GSASIIddataGUI.py

@@ -464,7 +464,9 @@ def OnHstrainRef(event):
             for txt,fmt,ifEdit,Id in zip(*useGUI[2:]):
                 if cellstr: cellstr += ", "
                 cellstr += txt+fmt.format(cell[Id])
-            cellstr += ', Vol = {:.3f}'.format(G2lat.calc_V(newA))
+            cellstr += f', Vol = {G2lat.calc_V(newA):.3f}'
+            den = G2mth.getDensity(data['General'],G2frame.hist,data)[0]
+            cellstr += f', \u03C1 = {den:.3f}'
             hSizer.Add(wx.StaticText(DData,wx.ID_ANY,'     '+cellstr),0)
         return hSizer
 

GSASII/GSASIImath.py

@@ -1551,16 +1551,31 @@ def getMass(generalData):
         mass += generalData['NoAtoms'][elem]*generalData['AtomMass'][i]
     return max(mass,1.0)
 
-def getDensity(generalData):
-    '''calculate crystal structure density
+def getDensity(generalData,hist=None,data=None):
+    '''Calculate crystal structure density. Uses cell values only,
+    unless hist & data are supplied. In that case it uses 
+    the Dij terms as well. 
 
     :param dict generalData: The General dictionary in Phase
-
-    :returns: float density: crystal density in gm/cm^3
-
+    :param str hist: optional name of a histogram. When not None, 
+      the volume adjusted bt the Dij (hydrostatic strain terms) is 
+      used to compute the density.
+    :parm dict data: reference to entire phase data array. Required 
+      if hist is specified. Ignored otherwise. 
+    :returns: crystal density in gm/cm^3 (float) and Matthews Coeff.
+      (Vm or Volume/mass, float)
     '''
     mass = getMass(generalData)
     Volume = generalData['Cell'][7]
+    if hist is not None: # recompute the density using Dij terms
+        if data is None:
+            print('called getDensity with hist and without data')
+            raise Exception('Called getDensity with hist and without data')
+        A = G2lat.cell2A(data['General']['Cell'][1:7])
+        DijVals = data['Histograms'][hist]['HStrain'][0][:]
+        # apply the Dij values to the reciprocal cell
+        newA =  G2lat.AplusDij(A,DijVals,data['General']['SGData'])
+        Volume = G2lat.calc_V(newA)
     density = mass/(0.6022137*Volume)
     return density,Volume/mass
 

GSASII/git_verinfo.py

@@ -1,21 +1,10 @@
 # -*- coding: utf-8 -*-
 # git_verinfo.py - GSAS-II version info from git
-<<<<<<< Updated upstream
-# Do not edit, generated by 'GSASII/install/incr-version.py minor' script
-# Created 2025-07-31 16:37:58.847433-05:00
+# Do not edit, generated by 'install/incr-version.py' script
+# Created 2025-08-18 10:06:40.316083-05:00
 
-git_version = '90f789a9efa659dd571ed0e0477f50d1ced278b6'
-git_tags = ['5818']
-git_prevtaggedversion = 'ff0a44f7798ce1024c75f4cbc02e5281ef726a83'
-git_prevtags = ['5817']
-git_versiontag = 'v5.5.0'
-=======
-# Do not edit, generated by 'GSASII/install/incr-version.py' script
-# Created 2025-07-11 11:47:43.046289-05:00
-
-git_version = 'ff0a44f7798ce1024c75f4cbc02e5281ef726a83'
-git_tags = ['5817']
-git_prevtaggedversion = '0ea8a2dd0eddc87da8f6494f19a5023b41af5daa'
-git_prevtags = ['5816']
-git_versiontag = 'v5.4.10'
->>>>>>> Stashed changes
+git_version = '5cff9c42e599d42707f6051d5e3b8cadc7de7a4c'
+git_tags = ['5819']
+git_prevtaggedversion = '90f789a9efa659dd571ed0e0477f50d1ced278b6'
+git_prevtags = ['5818']
+git_versiontag = 'v5.5.1'