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angle_cg_cmm.h
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Sun, Aug 25, 13:50
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rLAMMPS lammps
angle_cg_cmm.h
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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifdef ANGLE_CLASS
AngleStyle(cg/cmm/old,AngleCGCMM)
#else
#ifndef LMP_ANGLE_CG_CMM_H
#define LMP_ANGLE_CG_CMM_H
#include "stdio.h"
#include "angle.h"
#include "cg_cmm_parms.h"
namespace LAMMPS_NS {
class AngleCGCMM : public Angle, public CGCMMParms {
public:
AngleCGCMM(class LAMMPS *);
~AngleCGCMM();
void compute(int, int);
void coeff(int, char **);
double equilibrium_angle(int);
void write_restart(FILE *);
void read_restart(FILE *);
double single(int, int, int, int);
protected:
void ev_tally_lj13(int, int, int, int, double, double,
double, double, double);
private:
double *k,*theta0;
int *cg_type;
double *epsilon, *sigma, *rcut;
void allocate();
};
}
#endif
#endif
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