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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 1627 by gezelter, Tue Sep 13 22:05:04 2011 UTC vs.
trunk/src/brains/ForceField.hpp (file contents), Revision 1782 by gezelter, Wed Aug 22 02:28:28 2012 UTC

# Line 36 | Line 36
36   * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).            
37   * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
38   * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
39 < * [4]  Vardeman & Gezelter, in progress (2009).                        
39 > * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40 > * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
42  
43   /**
# Line 57 | 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 65 | Line 67
67   #include "types/TorsionType.hpp"
68   #include "types/InversionType.hpp"
69   #include "types/NonBondedInteractionType.hpp"
70 +
71   namespace OpenMD {
72  
70 –  /**
71 –   * @class ForceField ForceField.hpp ''UseTheForce/ForceField.hpp"
72 –   * @brief
73 –   */
73    class ForceField{
74  
75    public:
77 –
76      typedef TypeContainer<AtomType, 1> AtomTypeContainer;
77      typedef TypeContainer<BondType, 2> BondTypeContainer;
78      typedef TypeContainer<BendType, 3> BendTypeContainer;
# Line 82 | 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 94 | 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 183 | 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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