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angle_sdk.h
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Sat, Jul 6, 04:19
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rLAMMPS lammps
angle_sdk.h
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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 ANGLE_CLASS
AngleStyle(sdk,AngleSDK)
AngleStyle(cg/cmm,AngleSDK)
#else
#ifndef LMP_ANGLE_SDK_H
#define LMP_ANGLE_SDK_H
#include <stdio.h>
#include "angle.h"
namespace LAMMPS_NS {
class AngleSDK : public Angle {
public:
AngleSDK(class LAMMPS *);
virtual ~AngleSDK();
virtual void compute(int, int);
void coeff(int, char **);
void init_style();
double equilibrium_angle(int);
void write_restart(FILE *);
void read_restart(FILE *);
void write_data(FILE *);
double single(int, int, int, int);
protected:
double *k,*theta0;
// scaling factor for repulsive 1-3 interaction
double *repscale;
// parameters from SDK pair style
int **lj_type;
double **lj1,**lj2, **lj3, **lj4;
double **rminsq,**emin;
int repflag; // 1 if we have to handle 1-3 repulsion
void ev_tally13(int, int, int, int, double, double,
double, double, double);
void allocate();
};
}
#endif
#endif
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