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angle_class2.h
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Thu, Oct 31, 11:28
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rLAMMPS lammps
angle_class2.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(class2,AngleClass2)
#else
#ifndef LMP_ANGLE_CLASS2_H
#define LMP_ANGLE_CLASS2_H
#include <stdio.h>
#include "angle.h"
namespace LAMMPS_NS {
class AngleClass2 : public Angle {
public:
AngleClass2(class LAMMPS *);
virtual ~AngleClass2();
virtual void compute(int, int);
void coeff(int, char **);
double equilibrium_angle(int);
void write_restart(FILE *);
void read_restart(FILE *);
void write_data(FILE *);
double single(int, int, int, int);
protected:
double *theta0,*k2,*k3,*k4;
double *bb_k,*bb_r1,*bb_r2;
double *ba_k1,*ba_k2,*ba_r1,*ba_r2;
int *setflag_a,*setflag_bb,*setflag_ba;
void allocate();
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Incorrect args for angle coefficients
Self-explanatory. Check the input script or data file.
*/
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