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root/group/trunk/OOPSE-2.0/src/UseTheForce/DUFF.cpp
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Comparing trunk/OOPSE-2.0/src/UseTheForce/DUFF.cpp (file contents):
Revision 1930 by gezelter, Wed Jan 12 22:41:40 2005 UTC vs.
Revision 2204 by gezelter, Fri Apr 15 22:04:00 2005 UTC

# Line 42 | Line 42
42  
43   #include "UseTheForce/DUFF.hpp"
44   #include "UseTheForce/DarkSide/lj_interface.h"
45 – #include "UseTheForce/DarkSide/charge_interface.h"
46 – #include "UseTheForce/DarkSide/dipole_interface.h"
45   #include "UseTheForce/DarkSide/sticky_interface.h"
46   #include "UseTheForce/ForceFieldFactory.hpp"
47   #include "io/DirectionalAtomTypesSectionParser.hpp"
48   #include "io/AtomTypesSectionParser.hpp"
49   #include "io/LennardJonesAtomTypesSectionParser.hpp"
50 < #include "io/ElectrostaticAtomTypesSectionParser.hpp"
50 > #include "io/ChargeAtomTypesSectionParser.hpp"
51 > #include "io/MultipoleAtomTypesSectionParser.hpp"
52   #include "io/StickyAtomTypesSectionParser.hpp"
53   #include "io/BondTypesSectionParser.hpp"
54   #include "io/BendTypesSectionParser.hpp"
# Line 58 | Line 57 | DUFF::DUFF(){
57  
58   namespace oopse {
59      
60 < DUFF::DUFF(){
60 >  DUFF::DUFF(){
61  
62      //set default force field filename
63      setForceFieldFileName("DUFF2.frc");
# Line 76 | Line 75 | DUFF::DUFF(){
75      spMan_.push_back(new DirectionalAtomTypesSectionParser());
76      spMan_.push_back(new AtomTypesSectionParser());
77      spMan_.push_back(new LennardJonesAtomTypesSectionParser());
78 <    spMan_.push_back(new ElectrostaticAtomTypesSectionParser());
78 >    spMan_.push_back(new ChargeAtomTypesSectionParser());
79 >    spMan_.push_back(new MultipoleAtomTypesSectionParser());
80      spMan_.push_back(new StickyAtomTypesSectionParser());
81      spMan_.push_back(new BondTypesSectionParser());
82      spMan_.push_back(new BendTypesSectionParser());
83      spMan_.push_back(new TorsionTypesSectionParser());
84      
85 < }
85 >  }
86  
87 < void DUFF::parse(const std::string& filename) {
87 >  void DUFF::parse(const std::string& filename) {
88      ifstrstream* ffStream;
89      ffStream = openForceFieldFile(filename);
90  
# Line 94 | Line 94 | void DUFF::parse(const std::string& filename) {
94      AtomType* at;
95  
96      for (at = atomTypeCont_.beginType(i); at != NULL; at = atomTypeCont_.nextType(i)) {
97 <        at->makeFortranAtomType();
97 >      at->makeFortranAtomType();
98      }
99  
100      for (at = atomTypeCont_.beginType(i); at != NULL; at = atomTypeCont_.nextType(i)) {
101 <        at->complete();
101 >      at->complete();
102      }
103 +
104 +    delete ffStream;
105      
106 < }
106 >  }
107  
108 +  DUFF::~DUFF(){
109 +    destroyLJTypes();
110 +    destroyStickyTypes();
111 +  }
112   } //end namespace oopse

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