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root/OpenMD/trunk/src/brains/ForceField.hpp
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Comparing:
branches/development/src/UseTheForce/ForceField.hpp (file contents), Revision 1665 by gezelter, Tue Nov 22 20:38:56 2011 UTC vs.
branches/development/src/brains/ForceField.hpp (file contents), Revision 1725 by gezelter, Sat May 26 18:13:43 2012 UTC

# Line 58 | Line 58
58  
59   #include "io/ifstrstream.hpp"
60   #include "io/ForceFieldOptions.hpp"
61 + #include "io/SectionParserManager.hpp"
62   #include "utils/TypeContainer.hpp"
63   #include "utils/Tuple.hpp"
64   #include "types/AtomType.hpp"
# Line 66 | Line 67
67   #include "types/TorsionType.hpp"
68   #include "types/InversionType.hpp"
69   #include "types/NonBondedInteractionType.hpp"
70 +
71   namespace OpenMD {
72  
71 –  /**
72 –   * @class ForceField ForceField.hpp ''UseTheForce/ForceField.hpp"
73 –   * @brief
74 –   */
73    class ForceField{
74  
75    public:
78 –
76      typedef TypeContainer<AtomType, 1> AtomTypeContainer;
77      typedef TypeContainer<BondType, 2> BondTypeContainer;
78      typedef TypeContainer<BendType, 3> BendTypeContainer;
# Line 83 | Line 80 | namespace OpenMD {
80      typedef TypeContainer<InversionType, 4> InversionTypeContainer;
81      typedef TypeContainer<NonBondedInteractionType, 2> NonBondedInteractionTypeContainer;
82      
83 <    ForceField();
83 >    ForceField(std::string ffName);
84      
85      virtual ~ForceField() {};
86  
# Line 95 | Line 92 | namespace OpenMD {
92        forceFieldFileName_ = filename;
93      }
94          
95 <    virtual void parse(const std::string& filename) = 0;  
95 >    virtual void parse(const std::string& filename);  
96  
97      AtomType* getAtomType(const std::string &at);
98      AtomType* getAtomType(int ident);
# Line 184 | Line 181 | namespace OpenMD {
181      NonBondedInteractionTypeContainer nonBondedInteractionTypeCont_;
182      ForceFieldOptions forceFieldOptions_;
183      std::map<int, std::string> atypeIdentToName;
184 +    SectionParserManager spMan_;
185 +
186      
187    private:  
188      std::string ffPath_;    

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