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pair_gayberne.h
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Sat, Jun 22, 05:28

pair_gayberne.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 PAIR_CLASS
PairStyle(gayberne,PairGayBerne)
#else
#ifndef LMP_PAIR_GAYBERNE_H
#define LMP_PAIR_GAYBERNE_H
#include "pair.h"
namespace LAMMPS_NS {
class PairGayBerne : public Pair {
public:
PairGayBerne(LAMMPS *lmp);
virtual ~PairGayBerne();
virtual void compute(int, int);
virtual void settings(int, char **);
void coeff(int, char **);
virtual void init_style();
double init_one(int, int);
void write_restart(FILE *);
void read_restart(FILE *);
void write_restart_settings(FILE *);
void read_restart_settings(FILE *);
void write_data(FILE *);
void write_data_all(FILE *);
protected:
enum{SPHERE_SPHERE,SPHERE_ELLIPSE,ELLIPSE_SPHERE,ELLIPSE_ELLIPSE};
double cut_global;
double **cut;
double gamma,upsilon,mu; // Gay-Berne parameters
double **shape1; // per-type radii in x, y and z
double **shape2; // per-type radii in x, y and z SQUARED
double *lshape; // precalculation based on the shape
double **well; // well depth scaling along each axis ^ -1.0/mu
double **epsilon,**sigma; // epsilon and sigma values for atom-type pairs
int **form;
double **lj1,**lj2,**lj3,**lj4;
double **offset;
int *setwell;
class AtomVecEllipsoid *avec;
void allocate();
double gayberne_analytic(const int i, const int j, double a1[3][3],
double a2[3][3], double b1[3][3], double b2[3][3],
double g1[3][3], double g2[3][3], double *r12,
const double rsq, double *fforce, double *ttor,
double *rtor);
double gayberne_lj(const int i, const int j, double a1[3][3],
double b1[3][3],double g1[3][3],double *r12,
const double rsq, double *fforce, double *ttor);
void compute_eta_torque(double m[3][3], double m2[3][3],
double *s, double ans[3][3]);
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
E: Pair gayberne requires atom style ellipsoid
Self-explanatory.
E: Pair gayberne requires atoms with same type have same shape
Self-explanatory.
E: Pair gayberne epsilon a,b,c coeffs are not all set
Each atom type involved in pair_style gayberne must
have these 3 coefficients set at least once.
E: Bad matrix inversion in mldivide3
This error should not occur unless the matrix is badly formed.
*/

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