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root/group/trunk/OOPSE-3.0/src/UseTheForce/SHAPES_FF.cpp
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Comparing trunk/OOPSE-3.0/src/UseTheForce/SHAPES_FF.cpp (file contents):
Revision 2500 by chuckv, Wed Dec 7 23:10:53 2005 UTC vs.
Revision 2759 by tim, Wed May 17 21:51:42 2006 UTC

# Line 64 | Line 64 | namespace oopse {
64      //set default force field filename
65      setForceFieldFileName("Shapes.frc");
66      
67 <    //The ordering of section parsers is important
67 >    //The ordering of section parsers is important...
68 >    //OptionSectionParser must come first to set options for other parsers
69      //DirectionalAtomTypesSectionParser should be before
70      //AtomTypesSectionParser since these two section parsers will actually
71      //create "real" AtomTypes (AtomTypesSectionParser will create AtomType
# Line 78 | Line 79 | namespace oopse {
79      //of BondTypesSectionParser, BendTypesSectionParser and
80      //TorsionTypesSectionParser are not important.
81      spMan_.push_back(new OptionSectionParser(forceFieldOptions_));
82 <    spMan_.push_back(new ShapeAtomTypesSectionParser());
83 <    spMan_.push_back(new DirectionalAtomTypesSectionParser());
82 >    spMan_.push_back(new ShapeAtomTypesSectionParser(forceFieldOptions_));
83 >    spMan_.push_back(new DirectionalAtomTypesSectionParser(forceFieldOptions_));
84      spMan_.push_back(new AtomTypesSectionParser());
85      spMan_.push_back(new LennardJonesAtomTypesSectionParser(forceFieldOptions_));
86 <    spMan_.push_back(new ChargeAtomTypesSectionParser());
87 <    spMan_.push_back(new MultipoleAtomTypesSectionParser());
88 <    spMan_.push_back(new StickyAtomTypesSectionParser());
89 <    spMan_.push_back(new BondTypesSectionParser());
90 <    spMan_.push_back(new BendTypesSectionParser());
91 <    spMan_.push_back(new TorsionTypesSectionParser());
86 >    spMan_.push_back(new ChargeAtomTypesSectionParser(forceFieldOptions_));
87 >    spMan_.push_back(new MultipoleAtomTypesSectionParser(forceFieldOptions_));
88 >    spMan_.push_back(new StickyAtomTypesSectionParser(forceFieldOptions_));
89 >    spMan_.push_back(new BondTypesSectionParser(forceFieldOptions_));
90 >    spMan_.push_back(new BendTypesSectionParser(forceFieldOptions_));
91 >    spMan_.push_back(new TorsionTypesSectionParser(forceFieldOptions_));
92      
93    }
94    
# Line 121 | Line 122 | namespace oopse {
122    }
123    
124    
125 < //  double SHAPES_FF::getRcutFromAtomType(AtomType* at){
125 > //  RealType SHAPES_FF::getRcutFromAtomType(AtomType* at){
126   //  }
127   } //end namespace oopse
128    

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