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lammps/src/USER-CGDNA/pair_oxdna_excv.h
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pair_oxdna_excv.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(oxdna/excv,PairOxdnaExcv)
#else
#ifndef LMP_PAIR_OXDNA_EXCV_H
#define LMP_PAIR_OXDNA_EXCV_H
#include "pair.h"
namespace LAMMPS_NS {
class PairOxdnaExcv : public Pair {
public:
PairOxdnaExcv(class LAMMPS *);
virtual ~PairOxdnaExcv();
virtual void compute_interaction_sites(double *, double *,
double *, double *);
virtual void compute(int, int);
void settings(int, char **);
void coeff(int, char **);
void init_style();
void init_list(int, class NeighList *);
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 *);
void *extract(const char *, int &);
protected:
// s=sugar-phosphate backbone site, b=base site, st=stacking site
// excluded volume interaction
double **epsilon_ss, **sigma_ss, **cut_ss_ast, **cutsq_ss_ast;
double **lj1_ss, **lj2_ss, **b_ss, **cut_ss_c, **cutsq_ss_c;
double **epsilon_sb, **sigma_sb, **cut_sb_ast, **cutsq_sb_ast;
double **lj1_sb, **lj2_sb, **b_sb, **cut_sb_c, **cutsq_sb_c;
double **epsilon_bb, **sigma_bb, **cut_bb_ast, **cutsq_bb_ast;
double **lj1_bb, **lj2_bb, **b_bb, **cut_bb_c, **cutsq_bb_c;
virtual void allocate();
};
}
#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.
*/
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