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lammps/src/CLASS2/improper_class2.h
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improper_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 IMPROPER_CLASS
ImproperStyle(class2,ImproperClass2)
#else
#ifndef LMP_IMPROPER_CLASS2_H
#define LMP_IMPROPER_CLASS2_H
#include <stdio.h>
#include "improper.h"
namespace LAMMPS_NS {
class ImproperClass2 : public Improper {
public:
ImproperClass2(class LAMMPS *);
virtual ~ImproperClass2();
virtual void compute(int, int);
void coeff(int, char **);
void write_restart(FILE *);
void read_restart(FILE *);
void write_data(FILE *);
protected:
double *k0,*chi0;
double *aa_k1,*aa_k2,*aa_k3,*aa_theta0_1,*aa_theta0_2,*aa_theta0_3;
int *setflag_i,*setflag_aa;
void allocate();
void angleangle(int, int);
void cross(double *, double *, double *);
double dot(double *, double *);
};
}
#endif
#endif
/* ERROR/WARNING messages:
W: Improper problem: %d %ld %d %d %d %d
Conformation of the 4 listed improper atoms is extreme; you may want
to check your simulation geometry.
E: Incorrect args for improper coefficients
Self-explanatory. Check the input script or data file.
*/
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