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/* -*- c++ -*- ----------------------------------------------------------
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 DIHEDRAL_CLASS
DihedralStyle(cosine/shift/exp,DihedralCosineShiftExp)
#else
#ifndef LMP_DIHEDRAL_COSINE_SHIFT_EXP_H
#define LMP_DIHEDRAL_COSINE_SHIFT_EXP_H
#include "dihedral.h"
namespace LAMMPS_NS {
class DihedralCosineShiftExp : public Dihedral {
public:
DihedralCosineShiftExp(class LAMMPS *);
virtual ~DihedralCosineShiftExp();
virtual void compute(int, int);
void coeff(int, char **);
void write_restart(FILE *);
void read_restart(FILE *);
void write_data(FILE *);
protected:
bool *doExpansion;
double *umin,*a,*opt1;
double *sint;
double *cost;
double *theta;
void allocate();
};
}
#endif
#endif