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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 2220 by chrisfen, Thu May 5 14:47:35 2005 UTC

# Line 50 | Line 50
50   #include "io/ChargeAtomTypesSectionParser.hpp"
51   #include "io/MultipoleAtomTypesSectionParser.hpp"
52   #include "io/StickyAtomTypesSectionParser.hpp"
53 + #include "io/StickyPowerAtomTypesSectionParser.hpp"
54   #include "io/BondTypesSectionParser.hpp"
55   #include "io/BendTypesSectionParser.hpp"
56   #include "io/TorsionTypesSectionParser.hpp"
# Line 57 | Line 58 | DUFF::DUFF(){
58  
59   namespace oopse {
60      
61 < DUFF::DUFF(){
61 >  DUFF::DUFF(){
62  
63      //set default force field filename
64      setForceFieldFileName("DUFF2.frc");
65  
66 <    //the order of adding section parsers are important
67 <    //DirectionalAtomTypesSectionParser should be added before AtomTypesSectionParser Since
68 <    //These two section parsers will actually create "real" AtomTypes (AtomTypesSectionParser will create
69 <    //AtomType and DirectionalAtomTypesSectionParser will creat DirectionalAtomType which is a subclass
70 <    //of AtomType, therefore it should come first). Other AtomTypes Section Parser will not create the
71 <    //"real" AtomType, they only add and set some attribute of the AtomType. Thus their order are not
72 <    //important. AtomTypesSectionParser should be added before other atom type section parsers.
73 <    //Make sure they are added after DirectionalAtomTypesSectionParser and AtomTypesSectionParser.
74 <    //The order of BondTypesSectionParser, BendTypesSectionParser and TorsionTypesSectionParser are
75 <    //not important.
66 >    //The order of adding section parsers is important.
67 >    //DirectionalAtomTypesSectionParser should be added before
68 >    //AtomTypesSectionParser, and these two section parsers will actually
69 >    //create "real" AtomTypes (AtomTypesSectionParser will create AtomType and
70 >    //DirectionalAtomTypesSectionParser will create DirectionalAtomType, which
71 >    //is a subclass of AtomType and should come first). Other AtomTypes Section
72 >    //Parser will not create the "real" AtomType, they only add and set some
73 >    //attribute of the AtomType. Thus their order are not important.
74 >    //AtomTypesSectionParser should be added before other atom type section
75 >    //parsers. Make sure they are added after DirectionalAtomTypesSectionParser
76 >    //and AtomTypesSectionParser. The order of BondTypesSectionParser,
77 >    //BendTypesSectionParser and TorsionTypesSectionParser are not important.
78      spMan_.push_back(new DirectionalAtomTypesSectionParser());
79      spMan_.push_back(new AtomTypesSectionParser());
80      spMan_.push_back(new LennardJonesAtomTypesSectionParser());
81      spMan_.push_back(new ChargeAtomTypesSectionParser());
82      spMan_.push_back(new MultipoleAtomTypesSectionParser());
83      spMan_.push_back(new StickyAtomTypesSectionParser());
84 +    spMan_.push_back(new StickyPowerAtomTypesSectionParser());
85      spMan_.push_back(new BondTypesSectionParser());
86      spMan_.push_back(new BendTypesSectionParser());
87      spMan_.push_back(new TorsionTypesSectionParser());
88      
89 < }
89 >  }
90  
91 < void DUFF::parse(const std::string& filename) {
91 >  void DUFF::parse(const std::string& filename) {
92      ifstrstream* ffStream;
93      ffStream = openForceFieldFile(filename);
94  
# Line 93 | Line 97 | void DUFF::parse(const std::string& filename) {
97      ForceField::AtomTypeContainer::MapTypeIterator i;
98      AtomType* at;
99  
100 <    for (at = atomTypeCont_.beginType(i); at != NULL; at = atomTypeCont_.nextType(i)) {
101 <        at->makeFortranAtomType();
100 >    for (at = atomTypeCont_.beginType(i); at != NULL;
101 >         at = atomTypeCont_.nextType(i)) {
102 >      at->makeFortranAtomType();
103      }
104  
105 <    for (at = atomTypeCont_.beginType(i); at != NULL; at = atomTypeCont_.nextType(i)) {
106 <        at->complete();
105 >    for (at = atomTypeCont_.beginType(i); at != NULL;
106 >         at = atomTypeCont_.nextType(i)) {
107 >      at->complete();
108      }
109  
110      delete ffStream;
111      
112 < }
112 >  }
113  
114 +  DUFF::~DUFF(){
115 +    destroyLJTypes();
116 +    destroyStickyTypes();
117 +  }
118   } //end namespace oopse

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