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root/OpenMD/branches/development/src/nonbonded/LJ.hpp
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Comparing branches/development/src/nonbonded/LJ.hpp (file contents):
Revision 1665 by gezelter, Tue Nov 22 20:38:56 2011 UTC vs.
Revision 1710 by gezelter, Fri May 18 21:44:02 2012 UTC

# Line 44 | Line 44
44   #define NONBONDED_LJ_HPP
45  
46   #include "nonbonded/NonBondedInteraction.hpp"
47 – #include "types/AtomType.hpp"
47   #include "UseTheForce/ForceField.hpp"
48   #include "math/Vector3.hpp"
49  
# Line 65 | Line 64 | namespace OpenMD {
64      void setForceField(ForceField *ff) {forceField_ = ff;};
65      void addType(AtomType* atomType);
66      void addExplicitInteraction(AtomType* atype1, AtomType* atype2, RealType sigma, RealType epsilon);
68 –    RealType getSigma(AtomType* atomType);
69 –    RealType getEpsilon(AtomType* atomType);
67      virtual void calcForce(InteractionData &idat);
68      virtual string getName() {return name_;}
69      virtual RealType getSuggestedCutoffRadius(pair<AtomType*, AtomType*> atypes);    
70              
71    private:
72      void initialize();
76 –    LJParam  getLJParam(AtomType* atomType);
73      RealType getSigma(AtomType* atomType1, AtomType* atomType2);
74      RealType getEpsilon(AtomType* atomType1, AtomType* atomType2);
75      

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