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pair_3spn2.h
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pair_3spn2.h
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/* ----------------------------------------------------------------------
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.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Daniel Hinckley (Wisconsin/UChicago) dhinckley@wisc.edu
------------------------------------------------------------------------- */
#ifdef PAIR_CLASS
PairStyle(3spn2,Pair3spn2)
#else
#ifndef LMP_PAIR_3SPN2_H
#define LMP_PAIR_3SPN2_H
#include "pair.h"
#include "base_pair.h"
namespace LAMMPS_NS {
class Pair3spn2 : public Pair {
public:
Pair3spn2(class LAMMPS *);
virtual ~Pair3spn2();
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 &);
int nbps, nbps_inter;
private:
void assign_angles(char*, double***);
void assign_distances(char*, double***);
protected:
double kappa_global, cut_lj_global,cut_coul_global, ebp_global,
bp_ratio_global;
double scale_Santalucia, hbond_scaling, bp_ratio,eps;
double dielectric, ldby, salt_conc, temp;
char dna_type[1024];
double **cut_lj,**cut_ljsq;
double **cut_vdW,**cut_vdWsq;
double **cut_coul,**cut_coulsq;
double **epsilon,**sigma;
double **lj1,**lj2,**lj3,**lj4, **ljeps;
double ***param;
double ***angle;
int **bp_array;
double *R_solv, *lambda, *DGsolv, *volu;
class BasePair *basepair;
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.
E: Pair style 3spn2 requires atom attribute q
The atom style defined does not have this attribute.
*/