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root/group/branches/new_design/OOPSE-3.0/src/UseTheForce/ForceField.hpp
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Comparing branches/new_design/OOPSE-3.0/src/UseTheForce/ForceField.hpp (file contents):
Revision 1740 by tim, Mon Nov 15 23:00:32 2004 UTC vs.
Revision 1765 by tim, Mon Nov 22 20:55:52 2004 UTC

# Line 40 | Line 40
40   #include <string>
41   #include <utilities>
42  
43 – #include "utils/Tuple.hpp"
44 – #include "types/ShapeAtomType.hpp"
43   #include "io/basic_ifstrstream.hpp"
44   #include "utils/TypeContainer.hpp"
45 + #include "types/AtomType.hpp"
46 + #include "types/BondType.hpp"
47 + #include "types/BendType.hpp"
48 + #include "types/TorsionType.hpp"
49  
50   namespace oopse {
51  
# Line 87 | Line 89 | class ForceField{
89  
90      protected:
91          
92 <        void addAtomType(const std::string &at, AtomType* atomType);
93 <        void addBondType(const std::string &at1, const std::string &at2, BondType* bondType);
94 <        void addBendType(const std::string &at1, const std::string &at2,
92 >        bool addAtomType(const std::string &at, AtomType* atomType);
93 >        bool addBondType(const std::string &at1, const std::string &at2, BondType* bondType);
94 >        bool addBendType(const std::string &at1, const std::string &at2,
95                                      const std::string &at3, BendType* bendType);
96 <        void addTorsionType(const std::string &at1, const std::string &at2,
96 >        bool addTorsionType(const std::string &at1, const std::string &at2,
97                                            const std::string &at3, const std::string &at4, TorsionType* torsionType);
98  
99          ifstrstream* openForceFieldFile(const std::string& filename);
100 +
101 +        unsigned int getNAtomType() {
102 +            return atomTypeCont_.size();
103 +        }
104 +        
105      private:  
106          std::string ffPath_;
107          bool hasVariant_;
# Line 111 | Line 118 | class ForceField{
118          BondTypeContainer bondTypeCont_;
119          BendTypeContainer bendTypeCont_;
120          TorsionTypeContainer torsionTypeCont_;
121 +
122 +        SectionParserManager
123   };
124  
116 – typedef GenericFactory<ForceField> ForceFieldFactory;
125  
126   }//end namespace oopse
127   #endif

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