Changeset 4527

Timestamp:

Jul 19, 2020 11:21:51 AM (3 years ago)

Author:

toby

Message:

limits bug in hist.EditSimulated?; add default for do_refinements(); fullrmc bond angles

Location:

trunk

Files:

• GSASIIpwd.py (modified) (2 diffs)
• GSASIIscriptable.py (modified) (6 diffs)

trunk/GSASIIpwd.py

@@ -2776 +2776 @@
         if angle[3] == angle[4] or angle[5] >= angle[6] or angle[6] <= 0:
             continue
+        for i in (0,1,2):
+            angle[i] = angle[i].strip()
         AngleList.append(angle)
     rmin = RMCPdict['min Contact']
@@ -2879 +2881 @@
             print('What is this?')
     rundata += '    ENGINE.add_constraints(DistanceConstraint(defaultLowerDistance={}))\n'.format(RMCPdict['min Contact'])
-    rundata += '''    B_CONSTRAINT   = BondConstraint()
+    if BondList:
+        rundata += '''    B_CONSTRAINT   = BondConstraint()
     ENGINE.add_constraints(B_CONSTRAINT)
     B_CONSTRAINT.create_supercell_bonds(bondsDefinition=[
 '''
-    for pair in BondList:
-        e1,e2 = pair.split('-')
-        rundata += '            ("element","{}","{}",{},{}),\n'.format(
-                                    e1.strip(),e2.strip(),*BondList[pair])
-    rundata += '''             ])
+        for pair in BondList:
+            e1,e2 = pair.split('-')
+            rundata += '            ("element","{}","{}",{},{}),\n'.format(
+                                        e1.strip(),e2.strip(),*BondList[pair])
+        rundata += '             ])\n'
+    if AngleList:
+        rundata += '''    A_CONSTRAINT   = BondsAngleConstraint()
+    ENGINE.add_constraints(A_CONSTRAINT)
+    A_CONSTRAINT.create_supercell_angles(anglesDefinition=[
+'''
+        for item in AngleList:
+            rundata += ('            '+
+               '("element","{1}","{0}","{2}",{5},{6},{5},{6},{3},{4}),\n'.format(*item))
+        rundata += '             ])\n'
+    rundata += '''
     ENGINE.save()
 else:

trunk/GSASIIscriptable.py

@@ -846 +846 @@
                 PathWrap("inst_d1a.prm"),5.,120.,Npoints=1000,
                 phases=gpx.phases(),scale=500000.)
-    gpx.do_refinements([{}])   # calculate pattern
+    gpx.do_refinements()   # calculate pattern
     gpx.save()
     # save results
@@ -2811 +2811 @@
             p.id = i
 
-    def do_refinements(self, refinements, histogram='all', phase='all',
+    def do_refinements(self, refinements=[{}], histogram='all', phase='all',
                        outputnames=None, makeBack=False):
         """Conducts one or a series of refinements according to the
@@ -2818 +2818 @@
 
         :param list refinements: A list of dictionaries specifiying changes to be made to
-            parameters before refinements are conducted.
+            parameters before refinements are conducted. 
             See the :ref:`Refinement_recipe` section for how this is defined. 
+            If not specified, the default value is ``[{}]``, which performs a single 
+            refinement step is performed with the current refinement settings. 
         :param str histogram: Name of histogram for refinements to be applied
             to, or 'all'; note that this can be overridden for each refinement
@@ -4346 +4348 @@
             N = len(x)
             unit = 'millisec'
-        else:            
+            limits = [(1000*Tmin, 1000*Tmax), [1000*Tmin, 1000*Tmax]]
+        else:
             if Npoints:
                 N = Npoints
@@ -4356 +4359 @@
             N = len(x)
             unit = 'degrees 2theta'
+            limits = [(Tmin, Tmax), [Tmin, Tmax]]
         if N < 3:
             raise G2ScriptException("Error: Range is too small or step is too large, <3 points")
@@ -4367 +4371 @@
             np.zeros_like(x), # obs-calc profiles
             ]
-        self.data['Limits'] = [(1000*Tmin, 1000*Tmax), [1000*Tmin, 1000*Tmax]]
+        self.data['Limits'] = limits
 
     def getHistEntryList(self, keyname=''):