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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 1471 by gezelter, Mon Jul 19 18:59:59 2010 UTC vs.
Revision 1472 by gezelter, Mon Jul 19 20:42:55 2010 UTC

# Line 63 | Line 63 | namespace OpenMD {
63      static void initialize();
64      static void addType(AtomType* atomType);
65      static void addExplicitInteraction(AtomType* atype1, AtomType* atype2, RealType sigma, RealType epsilon);
66 <    static void calcForce(AtomType* at1, AtomType* at2, Vector3d d, RealType rij, RealType r2, RealType rcut, RealType sw, RealType vdwMult, RealType vpair, RealType pot, Vector3d f1);
66 >    static void calcForce(AtomType* at1, AtomType* at2, const Vector3d d, const RealType rij, const RealType r2, const RealType rcut, const RealType sw, const RealType vdwMult, RealType &vpair, RealType &pot, Vector3d &f1);
67  
68      // Fortran support routines;
69      static RealType getSigma(int atid);
# Line 85 | Line 85 | namespace OpenMD {
85      static RealType getSigma(AtomType* atomType1, AtomType* atomType2);
86      static RealType getEpsilon(AtomType* atomType1, AtomType* atomType2);
87      
88 <    static void getLJfunc(const RealType r, RealType pot, RealType deriv);
88 >    static void getLJfunc(const RealType r, RealType &pot, RealType &deriv);
89  
90      static bool initialized_;
91      // LJMap will be used for providing access from Fortran.

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