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root/group/trunk/OOPSE-4/src/UseTheForce/DUFF.cpp
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Comparing trunk/OOPSE-4/src/UseTheForce/DUFF.cpp (file contents):
Revision 2109 by tim, Thu Mar 10 20:28:17 2005 UTC vs.
Revision 2367 by kdaily, Fri Oct 14 15:44:37 2005 UTC

# Line 43 | Line 43
43   #include "UseTheForce/DUFF.hpp"
44   #include "UseTheForce/DarkSide/lj_interface.h"
45   #include "UseTheForce/DarkSide/sticky_interface.h"
46 + #include "UseTheForce/DarkSide/gb_interface.h"
47   #include "UseTheForce/ForceFieldFactory.hpp"
48   #include "io/DirectionalAtomTypesSectionParser.hpp"
49   #include "io/AtomTypesSectionParser.hpp"
# Line 50 | Line 51
51   #include "io/ChargeAtomTypesSectionParser.hpp"
52   #include "io/MultipoleAtomTypesSectionParser.hpp"
53   #include "io/StickyAtomTypesSectionParser.hpp"
54 + #include "io/StickyPowerAtomTypesSectionParser.hpp"
55 + #include "io/GayBerneAtomTypesSectionParser.hpp"
56   #include "io/BondTypesSectionParser.hpp"
57   #include "io/BendTypesSectionParser.hpp"
58   #include "io/TorsionTypesSectionParser.hpp"
# Line 57 | Line 60 | DUFF::DUFF(){
60  
61   namespace oopse {
62      
63 < DUFF::DUFF(){
63 >  DUFF::DUFF(){
64  
65      //set default force field filename
66      setForceFieldFileName("DUFF2.frc");
67  
68 <    //the order of adding section parsers are important
69 <    //DirectionalAtomTypesSectionParser should be added before AtomTypesSectionParser Since
70 <    //These two section parsers will actually create "real" AtomTypes (AtomTypesSectionParser will create
71 <    //AtomType and DirectionalAtomTypesSectionParser will creat DirectionalAtomType which is a subclass
72 <    //of AtomType, therefore it should come first). Other AtomTypes Section Parser will not create the
73 <    //"real" AtomType, they only add and set some attribute of the AtomType. Thus their order are not
74 <    //important. AtomTypesSectionParser should be added before other atom type section parsers.
75 <    //Make sure they are added after DirectionalAtomTypesSectionParser and AtomTypesSectionParser.
76 <    //The order of BondTypesSectionParser, BendTypesSectionParser and TorsionTypesSectionParser are
77 <    //not important.
68 >    //The order of adding section parsers is important.
69 >    //DirectionalAtomTypesSectionParser should be added before
70 >    //AtomTypesSectionParser, and these two section parsers will actually
71 >    //create "real" AtomTypes (AtomTypesSectionParser will create AtomType and
72 >    //DirectionalAtomTypesSectionParser will create DirectionalAtomType, which
73 >    //is a subclass of AtomType and should come first). Other AtomTypes Section
74 >    //Parser will not create the "real" AtomType, they only add and set some
75 >    //attribute of the AtomType. Thus their order are not important.
76 >    //AtomTypesSectionParser should be added before other atom type section
77 >    //parsers. Make sure they are added after DirectionalAtomTypesSectionParser
78 >    //and AtomTypesSectionParser. The order of BondTypesSectionParser,
79 >    //BendTypesSectionParser and TorsionTypesSectionParser are not important.
80      spMan_.push_back(new DirectionalAtomTypesSectionParser());
81      spMan_.push_back(new AtomTypesSectionParser());
82      spMan_.push_back(new LennardJonesAtomTypesSectionParser());
83      spMan_.push_back(new ChargeAtomTypesSectionParser());
84      spMan_.push_back(new MultipoleAtomTypesSectionParser());
85      spMan_.push_back(new StickyAtomTypesSectionParser());
86 +    spMan_.push_back(new StickyPowerAtomTypesSectionParser());
87 +    spMan_.push_back(new GayBerneAtomTypesSectionParser());
88      spMan_.push_back(new BondTypesSectionParser());
89      spMan_.push_back(new BendTypesSectionParser());
90      spMan_.push_back(new TorsionTypesSectionParser());
91      
92 < }
92 >  }
93  
94 < void DUFF::parse(const std::string& filename) {
94 >  void DUFF::parse(const std::string& filename) {
95      ifstrstream* ffStream;
96      ffStream = openForceFieldFile(filename);
97  
# Line 93 | Line 100 | void DUFF::parse(const std::string& filename) {
100      ForceField::AtomTypeContainer::MapTypeIterator i;
101      AtomType* at;
102  
103 <    for (at = atomTypeCont_.beginType(i); at != NULL; at = atomTypeCont_.nextType(i)) {
104 <        at->makeFortranAtomType();
103 >    for (at = atomTypeCont_.beginType(i); at != NULL;
104 >         at = atomTypeCont_.nextType(i)) {
105 >      at->makeFortranAtomType();
106      }
107  
108 <    for (at = atomTypeCont_.beginType(i); at != NULL; at = atomTypeCont_.nextType(i)) {
109 <        at->complete();
108 >    for (at = atomTypeCont_.beginType(i); at != NULL;
109 >         at = atomTypeCont_.nextType(i)) {
110 >      at->complete();
111      }
112  
113 +    int isError = 0;
114 +    completeGayBerneFF(&isError);
115 +
116      delete ffStream;
117      
118 < }
118 >  }
119  
120 +  DUFF::~DUFF(){
121 +    destroyLJTypes();
122 +    destroyStickyTypes();
123 +    destroyGayBerneTypes();
124 +  }
125   } //end namespace oopse

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