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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 1545 by gezelter, Fri Apr 8 21:25:19 2011 UTC vs.
Revision 1584 by gezelter, Fri Jun 17 20:16:35 2011 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 82 | Line 83 | namespace OpenMD {
83    public:    
84      Electrostatic();
85      void setForceField(ForceField *ff) {forceField_ = ff;};
86 +    void setSimInfo(SimInfo* info) {info_ = info;};
87      void addType(AtomType* atomType);
88      virtual void calcForce(InteractionData &idat);
89      virtual void calcSkipCorrection(InteractionData &idat);
90      virtual void calcSelfCorrection(SelfData &sdat);
91      virtual string getName() {return name_;}
92      virtual RealType getSuggestedCutoffRadius(pair<AtomType*, AtomType*> atypes);
93 <
94 <    void setElectrostaticCutoffRadius( RealType theECR, RealType theRSW );
93 >    void setCutoffRadius( RealType rCut );
94 >    void setSwitchingRadius( RealType rSwitch );
95      void setElectrostaticSummationMethod( ElectrostaticSummationMethod esm );
96      void setElectrostaticScreeningMethod( ElectrostaticScreeningMethod sm );
97      void setDampingAlpha( RealType alpha );
# Line 105 | Line 107 | namespace OpenMD {
107      bool haveElectroSpline_;
108      std::map<int, AtomType*> ElectrostaticList;
109      std::map<AtomType*, ElectrostaticAtomData> ElectrostaticMap;
110 +    SimInfo* info_;
111      ForceField* forceField_;
112      RealType cutoffRadius_;
113      RealType cutoffRadius2_;

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