Changeset 4430


Ignore:
Timestamp:
May 21, 2020 12:21:57 PM (17 months ago)
Author:
vondreele
Message:

some cleanup of fullrmc stuff

Location:
trunk
Files:
2 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIphsGUI.py

    r4427 r4430  
    46384638                          'Xray real space data; G(r): ':['Select',0.01,'G(r)',True],
    46394639                          'Xray reciprocal space data; F(Q): ':['Select',0.01,'F(Q)',True],}
    4640                 data['RMC']['fullrmc'] = {'SuperCell':[1,1,1],'Box':[10.,10.,10.],'aTypes':aTypes,'byMolec':False,
     4640                data['RMC']['fullrmc'] = {'SuperCell':[1,1,1],'Box':[10.,10.,10.],'aTypes':aTypes,'byMolec':True,
    46414641                    'Natoms':1,'atSeq':atSeq,'Pairs':Pairs,'files':files,'ReStart':[False,False],'Cycles':1,
    46424642                    'Swaps':[],'useBVS':False,'FitScale':False,'AveCN':[],'FxCN':[],'Angles':[],'Angle Weight':1.e-5,
     
    48054805                RMCPdict.update({'moleculePdb':'Select','targetDensity':1.0,'maxRecursion':10000})
    48064806            if 'byMolec' not in RMCPdict:
    4807                 RMCPdict['byMolec'] = False
     4807                RMCPdict['byMolec'] = True
    48084808            if 'Natoms' not in RMCPdict:
    48094809                RMCPdict['Natoms'] = 1
     
    48374837                lineSizer.Add(wx.StaticText(G2frame.FRMC,label=' Lattice multipliers:'),0,WACV)
    48384838                lineSizer.Add(GetSuperSizer(),0,WACV)
    4839                 bymolec = wx.CheckBox(G2frame.FRMC,label='Save in molecule order?')
    4840                 bymolec.SetValue(RMCPdict['byMolec'])
    4841                 bymolec.Bind(wx.EVT_CHECKBOX,OnByMolec)
    4842                 lineSizer.Add(bymolec,0,WACV)
    4843                 lineSizer.Add(wx.StaticText(G2frame.FRMC,label=' Num. atoms per molecule '),0,WACV)
     4839                # bymolec = wx.CheckBox(G2frame.FRMC,label='Save in molecule order?')
     4840                # bymolec.SetValue(RMCPdict['byMolec'])
     4841                # bymolec.Bind(wx.EVT_CHECKBOX,OnByMolec)
     4842                # lineSizer.Add(bymolec,0,WACV)
     4843                lineSizer.Add(wx.StaticText(G2frame.FRMC,label=' Num. atoms per group '),0,WACV)
    48444844                lineSizer.Add(G2G.ValidatedTxtCtrl(G2frame.FRMC,RMCPdict,'Natoms',min=1,size=[40,25]),0,WACV)
    48454845            else:
  • trunk/GSASIIpwd.py

    r4427 r4430  
    26232623from fullrmc.Engine import Engine
    26242624from fullrmc.Constraints.PairDistributionConstraints import PairDistributionConstraint
    2625 from fullrmc.Constraints.PairCorrelationConstraints import PairCorrelationConstraint
    26262625from fullrmc.Constraints.StructureFactorConstraints import ReducedStructureFactorConstraint
    26272626from fullrmc.Constraints.DistanceConstraints import InterMolecularDistanceConstraint
     
    26292628from fullrmc.Constraints.AngleConstraints import BondsAngleConstraint
    26302629from fullrmc.Constraints.DihedralAngleConstraints import DihedralAngleConstraint
    2631 from fullrmc.Core.MoveGenerator import MoveGeneratorCollector
    26322630from fullrmc.Generators.Swaps import SwapPositionsGenerator
    2633 from fullrmc.Core.GroupSelector import RecursiveGroupSelector
    2634 from fullrmc.Selectors.RandomSelectors import RandomSelector
    2635 from fullrmc.Selectors.OrderedSelectors import DefinedOrderSelector
    2636 from fullrmc.Generators.Translations import TranslationGenerator, TranslationAlongSymmetryAxisGenerator
    2637 from fullrmc.Generators.Agitations import DistanceAgitationGenerator, AngleAgitationGenerator
    2638 from fullrmc.Generators.Rotations import RotationGenerator, RotationAboutAxisGenerator
    2639 from fullrmc.Core.Collection import get_principal_axis
    26402631from fullrmc.debugStuff import *
    26412632InvokeDebugOpts()
     
    26432634SwapGen = {}
    26442635# engine setup\n'''
     2636#Unused imports
     2637# from fullrmc.Constraints.PairCorrelationConstraints import PairCorrelationConstraint
     2638# from fullrmc.Core.MoveGenerator import MoveGeneratorCollector
     2639# from fullrmc.Core.GroupSelector import RecursiveGroupSelector
     2640# from fullrmc.Selectors.RandomSelectors import RandomSelector
     2641# from fullrmc.Selectors.OrderedSelectors import DefinedOrderSelector
     2642# from fullrmc.Generators.Translations import TranslationGenerator, TranslationAlongSymmetryAxisGenerator
     2643# from fullrmc.Generators.Agitations import DistanceAgitationGenerator, AngleAgitationGenerator
     2644# from fullrmc.Generators.Rotations import RotationGenerator, RotationAboutAxisGenerator
     2645# from fullrmc.Core.Collection import get_principal_axis
     2646#End unused imports
    26452647    rundata += 'LOGGER.set_log_file_basename("%s")\n'%pName
    26462648    rundata += 'engineFileName = "%s.rmc"\n'%pName
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