Changeset 1181

Timestamp:

Jan 2, 2014 2:18:25 PM (10 years ago)

Author:

toby

Message:

bypass format bug, add histogram prms to parmDict, more docs

Location:

trunk

Files:

• GSASII.py (modified) (3 diffs)
• GSASIIobj.py (modified) (3 diffs)
• GSASIIpy3.py (modified) (1 diff)
• GSASIIstrIO.py (modified) (1 diff)

trunk/GSASII.py

@@ -2804 +2804 @@
         also the histograms used in each phase. 
 
-        :returns: (phaseRIdList, usedHistograms) where
-
-          * 
-          ,phaseRIdList,usedHistograms
+        :returns: (phaseRIdList, usedHistograms) where 
+
+          * phaseRIdList is a list of random Id values for each phase
+          * usedHistograms is a dict where the keys are the phase names
+            and the values for each key are a list of the histogram names
+            used in each phase. 
         '''
         phaseRIdList = []
@@ -2914 +2916 @@
         different than the parmDict used in the refinement, which only has
         values.
+
+        Note that similar things are done in
+        :meth:`GSASIIIO.ExportBaseclass.loadParmDict` (from the tree) and 
+        :func:`GSASIIstrMain.Refine` and :func:`GSASIIstrMain.SeqRefine` (from
+        a GPX file).
 
         :returns: (parmDict,varyList) where:
@@ -2949 +2956 @@
             else:
                 parmDict[parm] = [parmDict[parm],'F']
+        # for i in parmDict: print i,'\t',parmDict[i]
+        # fl = open('parmDict.dat','wb')
+        # import cPickle
+        # cPickle.dump(parmDict,fl,1)
+        # fl.close()
         return parmDict,varyList
 

trunk/GSASIIobj.py

@@ -808 +808 @@
 ======================  ======================  ====================================================
 
+Parameter Dictionary
+-------------------------
+
+.. _parmDict_table:
+
+.. index::
+   single: Parameter dictionary
+
+The parameter dictionary contains all of the variable parameters for the refinement.
+The dictionary keys are the name of the parameter (<phase>:<hist>:<name>:<atom>). 
+It is prepared in two ways. When loaded from the tree
+(in :meth:`GSASII.GSASII.MakeLSParmDict` and
+:meth:`GSASIIIO.ExportBaseclass.loadParmDict`), 
+the values are lists with two elements: ``[value, refine flag]``
+
+When loaded from the GPX file (in
+:func:`GSASIIstrMain.Refine` and :func:`GSASIIstrMain.SeqRefine`), the value in the
+dict is the actual parameter value (usually a float, but sometimes a 
+letter or string flag value (such as I or A for iso/anisotropic). 
+
+
 *Classes and routines*
 ----------------------
@@ -838 +859 @@
     :param str lbl: the input label
     :param list labellist: the labels that have already been encountered
-    :returns: lbl if not found in labellist or lbl with ``_1-9` (or
+    :returns: lbl if not found in labellist or lbl with ``_1-9`` (or
       ``_10-99``, etc.) appended at the end
     '''
@@ -921 +942 @@
     This is called in two places (only) :func:`GSASIIstrIO.GetUsedHistogramsAndPhases`
     (which loads the histograms and phases from a GPX file) and
-    :meth:`GSASII.GSASII.GetUsedHistogramsAndPhases`
+    :meth:`GSASII.GSASII.GetUsedHistogramsAndPhasesfromTree`
     (which loads the histograms and phases from the data tree.)
 

trunk/GSASIIpy3.py

@@ -73 +73 @@
         decimals = maxdigits[0] - 1
         fmt = "{" + (":{:d}.{:d}g".format(maxdigits[0],decimals))+"}"
-    print fmt,val
-    return fmt.format(val).strip()
+    try:
+        return fmt.format(val).strip()
+    except ValueError as err:
+        print 'FormatValue Error with val,maxdigits,fmt=',val,maxdigits,fmt
+        return str(val)

trunk/GSASIIstrIO.py

@@ -2220 +2220 @@
         sampDict = {hfx+'Gonio. radius':Sample['Gonio. radius'],hfx+'Omega':Sample['Omega'],
             hfx+'Chi':Sample['Chi'],hfx+'Phi':Sample['Phi']}
+        for key in ('Temperature','Pressure','FreePrm1','FreePrm2','FreePrm3'):
+            if key in Sample:
+                sampDict[hfx+key] = Sample[key]
         Type = Sample['Type']
         if 'Bragg' in Type:             #Bragg-Brentano