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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 1527 by gezelter, Sun Oct 3 22:18:59 2010 UTC vs.
Revision 1528 by gezelter, Fri Dec 17 20:11:05 2010 UTC

# Line 47 | Line 47
47   #include "UseTheForce/ForceField.hpp"
48   #include "math/SquareMatrix3.hpp"
49   #include "math/CubicSpline.hpp"
50 + #include "brains/SimInfo.hpp"
51  
52   namespace OpenMD {
53  
# Line 62 | Line 63 | namespace OpenMD {
63    };
64    
65    enum ElectrostaticSummationMethod{
66 <    NONE,
67 <    SWITCHING_FUNCTION,
68 <    SHIFTED_POTENTIAL,
69 <    SHIFTED_FORCE,
70 <    REACTION_FIELD,
71 <    EWALD_FULL,  /**< Ewald methods aren't supported yet */
72 <    EWALD_PME,   /**< Ewald methods aren't supported yet */
73 <    EWALD_SPME   /**< Ewald methods aren't supported yet */
66 >    esm_HARD,
67 >    esm_SWITCHING_FUNCTION,
68 >    esm_SHIFTED_POTENTIAL,
69 >    esm_SHIFTED_FORCE,
70 >    esm_REACTION_FIELD,
71 >    esm_EWALD_FULL,  /**< Ewald methods aren't supported yet */
72 >    esm_EWALD_PME,   /**< Ewald methods aren't supported yet */
73 >    esm_EWALD_SPME   /**< Ewald methods aren't supported yet */
74    };
75  
76    enum ElectrostaticScreeningMethod{
# Line 99 | Line 100 | namespace OpenMD {
100      void initialize();
101      string name_;
102      bool initialized_;
103 <    bool haveDefaultCutoff_;
103 >    bool haveCutoffRadius_;
104      bool haveDampingAlpha_;
105      bool haveDielectric_;
106      bool haveElectroSpline_;
107      std::map<int, AtomType*> ElectrostaticList;
108      std::map<AtomType*, ElectrostaticAtomData> ElectrostaticMap;
109      ForceField* forceField_;
110 <    RealType defaultCutoff_;
111 <    RealType defaultCutoff2_;
110 >    SimInfo* info_;
111 >    Globals* simParams_;
112 >    RealType cutoffRadius_;
113 >    RealType cutoffRadius2_;
114      RealType pre11_;
115      RealType pre12_;
116      RealType pre22_;
# Line 118 | Line 121 | namespace OpenMD {
121      int np_;
122      ElectrostaticSummationMethod summationMethod_;    
123      ElectrostaticScreeningMethod screeningMethod_;
124 +    map<string, ElectrostaticSummationMethod> summationMap_;
125 +    map<string, ElectrostaticScreeningMethod> screeningMap_;
126      RealType dampingAlpha_;
127      RealType alpha2_;
128      RealType alpha4_;

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