Changeset 4534 for trunk/GSASIIstrIO.py

Timestamp:

Jul 27, 2020 10:42:49 PM (3 years ago)

Author:

toby

Message:

implement variable limits; show cell under Dij vals

File:

• trunk/GSASIIstrIO.py (modified) (9 diffs)

trunk/GSASIIstrIO.py

@@ -132 +132 @@
     :return: dictionary of control items
     '''
-    Controls = copy.copy(G2obj.DefaultControls)
+    Controls = copy.deepcopy(G2obj.DefaultControls)
     IndexGPX(GPXfile)
     pos = gpxIndex.get('Controls')
@@ -648 +648 @@
     return GPXback
 
-def SetUsedHistogramsAndPhases(GPXfile,Histograms,Phases,RigidBodies,CovData,makeBack=True):
+def SetUsedHistogramsAndPhases(GPXfile,Histograms,Phases,RigidBodies,CovData,parmFrozenList,makeBack=True):
     ''' Updates gpxfile from all histograms that are found in any phase
     and any phase that used a histogram. Also updates rigid body definitions.
@@ -658 +658 @@
     :param dict RigidBodies: dictionary of rigid bodies
     :param dict CovData: dictionary of refined variables, varyList, & covariance matrix
+    :param list parmFrozenList: list of parameters that are frozen due to limits
     :param bool makeBack: True if new backup of .gpx file is to be made; else use the last one made
 
@@ -684 +685 @@
         elif datum[0] == 'Rigid bodies':
             data[0][1] = RigidBodies
+        elif datum[0] == 'Controls':
+            Controls = data[0][1]
+            if 'parmFrozen' not in Controls:
+                Controls['parmFrozen'] = {}
+            Controls['parmFrozen']['FrozenList'] = parmFrozenList
         try:
             histogram = Histograms[datum[0]]
@@ -754 +760 @@
     fp.close()
 
-def SaveUpdatedHistogramsAndPhases(GPXfile,Histograms,Phases,RigidBodies,CovData):
+def SaveUpdatedHistogramsAndPhases(GPXfile,Histograms,Phases,RigidBodies,CovData,parmFrozen):
     '''
     Save phase and histogram information into "pseudo-gpx" files. The phase
@@ -765 +771 @@
     :param dict RigidBodies: dictionary of rigid bodies
     :param dict CovData: dictionary of refined variables, varyList, & covariance matrix
+    :param dict parmFrozen: dict with frozen parameters for all phases
     '''
                         
@@ -785 +792 @@
     cPickle.dump([['Covariance',CovData]],fp,1)
     cPickle.dump([['Rigid bodies',RigidBodies]],fp,1)
+    cPickle.dump([['parmFrozen',parmFrozen]],fp,1)
     fp.close()
     # create an entry that looks like a PWDR tree item
@@ -841 +849 @@
     Phases = {}
     for name,vals in data[1:]:
-        Phases[name] = vals
+        Phases[name] = vals        
     name,CovData = cPickleLoad(fp)[0] # 2nd block in file should be Covariance
     name,RigidBodies = cPickleLoad(fp)[0] # 3rd block in file should be Rigid Bodies
+    name,parmFrozen = cPickleLoad(fp)[0] # 4th block in file should be frozen parameters
     fp.close()
     GPXhist = os.path.splitext(GPXfile)[0]+'.seqHist'
@@ -876 +885 @@
             data[0][1] = RigidBodies
         elif datum[0] == 'Controls': # reset the Copy Next flag after a sequential fit
-            data[0][1]['Copy2Next'] = False
+            Controls = data[0][1]
+            Controls['Copy2Next'] = False
+            Controls['parmFrozen'] = parmFrozen
         elif datum[0] in histIndex:
             hist.seek(histIndex[datum[0]])