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pair_lj_cut_softcore_old.h
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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, [email protected]
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(lj/cut/softcore/old,PairLJCutSoftcoreOld)
#else
#ifndef LMP_PAIR_LJ_CUT_SOFTCORE_OLD_H
#define LMP_PAIR_LJ_CUT_SOFTCORE_OLD_H
#include "pair_alchemical.h"
namespace LAMMPS_NS {
class PairLJCutSoftcoreOld : public PairAlchemical {
friend class EESoftcore;
public:
PairLJCutSoftcoreOld(class LAMMPS *);
virtual ~PairLJCutSoftcoreOld();
virtual void compute(int, int);
void settings(int, char **);
void coeff(int, char **);
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 *);
double single(int, int, int, int, double, double, double, double &);
void *extract(const char *, int &);
void modify_params(int narg, char **arg);
protected:
double cut_global;
double **cut;
double **epsilon,**sigma;
double **lj1,**lj2,**lj3,**lj4,**asq,**offset;
double *cut_respa;
double alpha, exponent_n, exponent_p; // softcore model parameters
double lambda; // coupling parameter value
int *linkedtype; // 1 if type belongs to any linked pair
int **linkflag; /* +1 for directly linked pairs
0 for unlinked pairs
-1 for reversely linked pairs */
double ***lj3n,***lj4n,***asqn,***offn; // variables for grid calculations
void allocate();
double atanx_x(double x);
// void add_node_to_grid(double, double);
};
}
#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 cutoff < Respa interior cutoff
One or more pairwise cutoffs are too short to use with the specified
rRESPA cutoffs.
*/