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lammps/src/MOLECULE/dihedral_harmonic.h
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dihedral_harmonic.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 DIHEDRAL_CLASS
DihedralStyle(harmonic,DihedralHarmonic)
#else
#ifndef LMP_DIHEDRAL_HARMONIC_H
#define LMP_DIHEDRAL_HARMONIC_H
#include <stdio.h>
#include "dihedral.h"
namespace LAMMPS_NS {
class DihedralHarmonic : public Dihedral {
public:
DihedralHarmonic(class LAMMPS *);
virtual ~DihedralHarmonic();
virtual void compute(int, int);
void coeff(int, char **);
void write_restart(FILE *);
void read_restart(FILE *);
void write_data(FILE *);
protected:
double *k,*cos_shift,*sin_shift;
int *sign,*multiplicity;
void allocate();
};
}
#endif
#endif
/* ERROR/WARNING messages:
W: Dihedral problem: %d %ld %d %d %d %d
Conformation of the 4 listed dihedral atoms is extreme; you may want
to check your simulation geometry.
E: Incorrect args for dihedral coefficients
Self-explanatory. Check the input script or data file.
E: Incorrect sign arg for dihedral coefficients
Self-explanatory. Check the input script or data file.
E: Incorrect multiplicity arg for dihedral coefficients
Self-explanatory. Check the input script or data file.
*/
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