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root/OpenMD/branches/development/src/nonbonded/Electrostatic.hpp
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Comparing branches/development/src/nonbonded/Electrostatic.hpp (file contents):
Revision 1502 by gezelter, Sat Oct 2 19:53:32 2010 UTC vs.
Revision 1536 by gezelter, Wed Jan 5 14:49:05 2011 UTC

# Line 62 | Line 62 | namespace OpenMD {
62    };
63    
64    enum ElectrostaticSummationMethod{
65 <    NONE,
66 <    SWITCHING_FUNCTION,
67 <    SHIFTED_POTENTIAL,
68 <    SHIFTED_FORCE,
69 <    REACTION_FIELD,
70 <    EWALD_FULL,  /**< Ewald methods aren't supported yet */
71 <    EWALD_PME,   /**< Ewald methods aren't supported yet */
72 <    EWALD_SPME   /**< Ewald methods aren't supported yet */
65 >    esm_HARD,
66 >    esm_SWITCHING_FUNCTION,
67 >    esm_SHIFTED_POTENTIAL,
68 >    esm_SHIFTED_FORCE,
69 >    esm_REACTION_FIELD,
70 >    esm_EWALD_FULL,  /**< Ewald methods aren't supported yet */
71 >    esm_EWALD_PME,   /**< Ewald methods aren't supported yet */
72 >    esm_EWALD_SPME   /**< Ewald methods aren't supported yet */
73    };
74  
75    enum ElectrostaticScreeningMethod{
# Line 83 | Line 83 | namespace OpenMD {
83      Electrostatic();
84      void setForceField(ForceField *ff) {forceField_ = ff;};
85      void addType(AtomType* atomType);
86 <    void calcForce(InteractionData idat);
87 <    void calcSkipCorrection(SkipCorrectionData skdat);
88 <    void calcSelfCorrection(SelfCorrectionData scdat);
86 >    virtual void calcForce(InteractionData &idat);
87 >    virtual void calcSkipCorrection(SkipCorrectionData &skdat);
88 >    virtual void calcSelfCorrection(SelfCorrectionData &scdat);
89      virtual string getName() {return name_;}
90 +    virtual RealType getSuggestedCutoffRadius(AtomType* at1, AtomType* at2);
91  
92      void setElectrostaticCutoffRadius( RealType theECR, RealType theRSW );
93      void setElectrostaticSummationMethod( ElectrostaticSummationMethod esm );
# Line 98 | Line 99 | namespace OpenMD {
99      void initialize();
100      string name_;
101      bool initialized_;
102 <    bool haveDefaultCutoff_;
102 >    bool haveCutoffRadius_;
103      bool haveDampingAlpha_;
104      bool haveDielectric_;
105      bool haveElectroSpline_;
106      std::map<int, AtomType*> ElectrostaticList;
107      std::map<AtomType*, ElectrostaticAtomData> ElectrostaticMap;
108      ForceField* forceField_;
109 <    RealType defaultCutoff_;
110 <    RealType defaultCutoff2_;
109 >    RealType cutoffRadius_;
110 >    RealType cutoffRadius2_;
111      RealType pre11_;
112      RealType pre12_;
113      RealType pre22_;
# Line 117 | Line 118 | namespace OpenMD {
118      int np_;
119      ElectrostaticSummationMethod summationMethod_;    
120      ElectrostaticScreeningMethod screeningMethod_;
121 +    map<string, ElectrostaticSummationMethod> summationMap_;
122 +    map<string, ElectrostaticScreeningMethod> screeningMap_;
123      RealType dampingAlpha_;
124      RealType alpha2_;
125      RealType alpha4_;

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