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root/OpenMD/trunk/src/UseTheForce/DUFF.cpp
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Comparing trunk/src/UseTheForce/DUFF.cpp (file contents):
Revision 676 by gezelter, Mon Oct 17 19:12:45 2005 UTC vs.
Revision 1275 by cli2, Fri Jul 4 20:54:29 2008 UTC

# Line 45 | Line 45
45   #include "UseTheForce/DarkSide/sticky_interface.h"
46   #include "UseTheForce/DarkSide/gb_interface.h"
47   #include "UseTheForce/ForceFieldFactory.hpp"
48 + #include "io/BaseAtomTypesSectionParser.hpp"
49   #include "io/DirectionalAtomTypesSectionParser.hpp"
50 + #include "io/BaseAtomTypesSectionParser.hpp"
51   #include "io/AtomTypesSectionParser.hpp"
52 + #include "io/BaseAtomTypesSectionParser.hpp"
53   #include "io/LennardJonesAtomTypesSectionParser.hpp"
54   #include "io/ChargeAtomTypesSectionParser.hpp"
55   #include "io/MultipoleAtomTypesSectionParser.hpp"
# Line 56 | Line 59
59   #include "io/BondTypesSectionParser.hpp"
60   #include "io/BendTypesSectionParser.hpp"
61   #include "io/TorsionTypesSectionParser.hpp"
62 + #include "io/OptionSectionParser.hpp"
63   #include "UseTheForce/ForceFieldCreator.hpp"
64  
65   namespace oopse {
# Line 66 | Line 70 | namespace oopse {
70      setForceFieldFileName("DUFF2.frc");
71  
72      //The order of adding section parsers is important.
73 +    //OptionSectionParser must come first to set options for other parsers
74      //DirectionalAtomTypesSectionParser should be added before
75      //AtomTypesSectionParser, and these two section parsers will actually
76      //create "real" AtomTypes (AtomTypesSectionParser will create AtomType and
# Line 77 | Line 82 | namespace oopse {
82      //parsers. Make sure they are added after DirectionalAtomTypesSectionParser
83      //and AtomTypesSectionParser. The order of BondTypesSectionParser,
84      //BendTypesSectionParser and TorsionTypesSectionParser are not important.
85 <    spMan_.push_back(new DirectionalAtomTypesSectionParser());
85 >    spMan_.push_back(new OptionSectionParser(forceFieldOptions_));    
86 >    spMan_.push_back(new DirectionalAtomTypesSectionParser(forceFieldOptions_));
87 >    spMan_.push_back(new BaseAtomTypesSectionParser());
88      spMan_.push_back(new AtomTypesSectionParser());
89 <    spMan_.push_back(new LennardJonesAtomTypesSectionParser());
90 <    spMan_.push_back(new ChargeAtomTypesSectionParser());
91 <    spMan_.push_back(new MultipoleAtomTypesSectionParser());
92 <    spMan_.push_back(new StickyAtomTypesSectionParser());
93 <    spMan_.push_back(new StickyPowerAtomTypesSectionParser());
94 <    spMan_.push_back(new GayBerneAtomTypesSectionParser());
95 <    spMan_.push_back(new BondTypesSectionParser());
96 <    spMan_.push_back(new BendTypesSectionParser());
97 <    spMan_.push_back(new TorsionTypesSectionParser());
89 >    spMan_.push_back(new LennardJonesAtomTypesSectionParser(forceFieldOptions_));
90 >    spMan_.push_back(new ChargeAtomTypesSectionParser(forceFieldOptions_));
91 >    spMan_.push_back(new MultipoleAtomTypesSectionParser(forceFieldOptions_));
92 >    spMan_.push_back(new StickyAtomTypesSectionParser(forceFieldOptions_));
93 >    spMan_.push_back(new StickyPowerAtomTypesSectionParser(forceFieldOptions_));
94 >    spMan_.push_back(new GayBerneAtomTypesSectionParser(forceFieldOptions_));
95 >    spMan_.push_back(new BondTypesSectionParser(forceFieldOptions_));
96 >    spMan_.push_back(new BendTypesSectionParser(forceFieldOptions_));
97 >    spMan_.push_back(new TorsionTypesSectionParser(forceFieldOptions_));
98      
99    }
100  
101    void DUFF::parse(const std::string& filename) {
102      ifstrstream* ffStream;
103 +    bool hasGBtypes;
104 +
105      ffStream = openForceFieldFile(filename);
106  
107      spMan_.parse(*ffStream, *this);
# Line 110 | Line 119 | namespace oopse {
119        at->complete();
120      }
121  
122 +    hasGBtypes = false;
123 +    for (at = atomTypeCont_.beginType(i); at != NULL;
124 +         at = atomTypeCont_.nextType(i)) {
125 +      if (at->isGayBerne())
126 +        hasGBtypes = true;
127 +    }
128 +    
129      int isError = 0;
130  
131 +    if (hasGBtypes) {
132 +      completeGBFF(&isError);
133 +    }
134 +
135      delete ffStream;
136      
137    }

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