Changeset 4430

Timestamp:

May 21, 2020 12:21:57 PM (3 years ago)

Author:

vondreele

Message:

some cleanup of fullrmc stuff

Location:

trunk

Files:

• GSASIIphsGUI.py (modified) (3 diffs)
• GSASIIpwd.py (modified) (3 diffs)

trunk/GSASIIphsGUI.py

@@ -4638 +4638 @@
                           'Xray real space data; G(r): ':['Select',0.01,'G(r)',True],
                           'Xray reciprocal space data; F(Q): ':['Select',0.01,'F(Q)',True],}
-                data['RMC']['fullrmc'] = {'SuperCell':[1,1,1],'Box':[10.,10.,10.],'aTypes':aTypes,'byMolec':False,
+                data['RMC']['fullrmc'] = {'SuperCell':[1,1,1],'Box':[10.,10.,10.],'aTypes':aTypes,'byMolec':True,
                     'Natoms':1,'atSeq':atSeq,'Pairs':Pairs,'files':files,'ReStart':[False,False],'Cycles':1,
                     'Swaps':[],'useBVS':False,'FitScale':False,'AveCN':[],'FxCN':[],'Angles':[],'Angle Weight':1.e-5,
@@ -4805 +4805 @@
                 RMCPdict.update({'moleculePdb':'Select','targetDensity':1.0,'maxRecursion':10000})
             if 'byMolec' not in RMCPdict:
-                RMCPdict['byMolec'] = False
+                RMCPdict['byMolec'] = True
             if 'Natoms' not in RMCPdict:
                 RMCPdict['Natoms'] = 1
@@ -4837 +4837 @@
                 lineSizer.Add(wx.StaticText(G2frame.FRMC,label=' Lattice multipliers:'),0,WACV)
                 lineSizer.Add(GetSuperSizer(),0,WACV)
-                bymolec = wx.CheckBox(G2frame.FRMC,label='Save in molecule order?')
-                bymolec.SetValue(RMCPdict['byMolec'])
-                bymolec.Bind(wx.EVT_CHECKBOX,OnByMolec)
-                lineSizer.Add(bymolec,0,WACV)
-                lineSizer.Add(wx.StaticText(G2frame.FRMC,label=' Num. atoms per molecule '),0,WACV)
+                # bymolec = wx.CheckBox(G2frame.FRMC,label='Save in molecule order?')
+                # bymolec.SetValue(RMCPdict['byMolec'])
+                # bymolec.Bind(wx.EVT_CHECKBOX,OnByMolec)
+                # lineSizer.Add(bymolec,0,WACV)
+                lineSizer.Add(wx.StaticText(G2frame.FRMC,label=' Num. atoms per group '),0,WACV)
                 lineSizer.Add(G2G.ValidatedTxtCtrl(G2frame.FRMC,RMCPdict,'Natoms',min=1,size=[40,25]),0,WACV)
             else:

trunk/GSASIIpwd.py

@@ -2623 +2623 @@
 from fullrmc.Engine import Engine
 from fullrmc.Constraints.PairDistributionConstraints import PairDistributionConstraint
-from fullrmc.Constraints.PairCorrelationConstraints import PairCorrelationConstraint
 from fullrmc.Constraints.StructureFactorConstraints import ReducedStructureFactorConstraint
 from fullrmc.Constraints.DistanceConstraints import InterMolecularDistanceConstraint
@@ -2629 +2628 @@
 from fullrmc.Constraints.AngleConstraints import BondsAngleConstraint
 from fullrmc.Constraints.DihedralAngleConstraints import DihedralAngleConstraint
-from fullrmc.Core.MoveGenerator import MoveGeneratorCollector
 from fullrmc.Generators.Swaps import SwapPositionsGenerator
-from fullrmc.Core.GroupSelector import RecursiveGroupSelector
-from fullrmc.Selectors.RandomSelectors import RandomSelector
-from fullrmc.Selectors.OrderedSelectors import DefinedOrderSelector
-from fullrmc.Generators.Translations import TranslationGenerator, TranslationAlongSymmetryAxisGenerator
-from fullrmc.Generators.Agitations import DistanceAgitationGenerator, AngleAgitationGenerator
-from fullrmc.Generators.Rotations import RotationGenerator, RotationAboutAxisGenerator
-from fullrmc.Core.Collection import get_principal_axis
 from fullrmc.debugStuff import *
 InvokeDebugOpts()
@@ -2643 +2634 @@
 SwapGen = {}
 # engine setup\n'''
+#Unused imports
+# from fullrmc.Constraints.PairCorrelationConstraints import PairCorrelationConstraint
+# from fullrmc.Core.MoveGenerator import MoveGeneratorCollector
+# from fullrmc.Core.GroupSelector import RecursiveGroupSelector
+# from fullrmc.Selectors.RandomSelectors import RandomSelector
+# from fullrmc.Selectors.OrderedSelectors import DefinedOrderSelector
+# from fullrmc.Generators.Translations import TranslationGenerator, TranslationAlongSymmetryAxisGenerator
+# from fullrmc.Generators.Agitations import DistanceAgitationGenerator, AngleAgitationGenerator
+# from fullrmc.Generators.Rotations import RotationGenerator, RotationAboutAxisGenerator
+# from fullrmc.Core.Collection import get_principal_axis
+#End unused imports
     rundata += 'LOGGER.set_log_file_basename("%s")\n'%pName
     rundata += 'engineFileName = "%s.rmc"\n'%pName