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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 1476 by gezelter, Wed Jul 21 18:31:05 2010 UTC vs.
trunk/src/brains/ForceField.hpp (file contents), Revision 1879 by gezelter, Sun Jun 16 15:15:42 2013 UTC

# Line 35 | Line 35
35   *                                                                      
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).                        
38 > * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).          
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   /**
44   * @file ForceField.hpp
45   * @author tlin
46   * @date 11/04/2004
46 – * @time 22:51am
47   * @version 1.0
48   */
49    
# Line 55 | Line 55
55   #include <utility>
56   #include <vector>
57  
58 < #include "io/basic_ifstrstream.hpp"
58 > #include "io/ifstrstream.hpp"
59   #include "io/ForceFieldOptions.hpp"
60 + #include "io/SectionParserManager.hpp"
61   #include "utils/TypeContainer.hpp"
62   #include "utils/Tuple.hpp"
63   #include "types/AtomType.hpp"
# Line 65 | Line 66
66   #include "types/TorsionType.hpp"
67   #include "types/InversionType.hpp"
68   #include "types/NonBondedInteractionType.hpp"
69 < #include "UseTheForce/fForceOptions.h"
69 >
70   namespace OpenMD {
71  
71 –  /**
72 –   * @class ForceField ForceField.hpp ''UseTheForce/ForceField.hpp"
73 –   * @brief
74 –   */
72    class ForceField{
73  
74    public:
78 –
75      typedef TypeContainer<AtomType, 1> AtomTypeContainer;
76      typedef TypeContainer<BondType, 2> BondTypeContainer;
77      typedef TypeContainer<BendType, 3> BendTypeContainer;
# Line 83 | Line 79 | namespace OpenMD {
79      typedef TypeContainer<InversionType, 4> InversionTypeContainer;
80      typedef TypeContainer<NonBondedInteractionType, 2> NonBondedInteractionTypeContainer;
81      
82 <    ForceField();
82 >    ForceField(std::string ffName);
83      
84 <    virtual ~ForceField();
84 >    virtual ~ForceField() {};
85  
86      std::string getForceFieldFileName() {
87        return forceFieldFileName_;
# Line 95 | Line 91 | namespace OpenMD {
91        forceFieldFileName_ = filename;
92      }
93          
94 <    virtual void parse(const std::string& filename) = 0;  
94 >    virtual void parse(const std::string& filename);  
95  
96      AtomType* getAtomType(const std::string &at);
97 +    AtomType* getAtomType(int ident);
98      BondType* getBondType(const std::string &at1, const std::string &at2);
99      BendType* getBendType(const std::string &at1, const std::string &at2,
100                            const std::string &at3);
# Line 173 | Line 170 | namespace OpenMD {
170      
171      ForceFieldOptions& getForceFieldOptions() {return forceFieldOptions_;}
172  
176 –    void setFortranForceOptions(void);
177 –
178 –
173    protected:
174  
175      AtomTypeContainer atomTypeCont_;    
# Line 185 | Line 179 | namespace OpenMD {
179      InversionTypeContainer inversionTypeCont_;
180      NonBondedInteractionTypeContainer nonBondedInteractionTypeCont_;
181      ForceFieldOptions forceFieldOptions_;
182 +    std::map<int, std::string> atypeIdentToName;
183 +    SectionParserManager spMan_;
184 +
185      
186    private:  
187 <    std::string ffPath_;
188 <    
192 <    std::string wildCardAtomTypeName_;
193 <    
187 >    std::string ffPath_;    
188 >    std::string wildCardAtomTypeName_;    
189      std::string forceFieldFileName_;    
190      
191    };

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