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lammps/src/USER-CGDNA/pair_oxdna_stk.h
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pair_oxdna_stk.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/stk,PairOxdnaStk)
#else
#ifndef LMP_PAIR_OXDNA_STK_H
#define LMP_PAIR_OXDNA_STK_H
#include "pair.h"
namespace LAMMPS_NS {
class PairOxdnaStk : public Pair {
public:
PairOxdnaStk(class LAMMPS *);
virtual ~PairOxdnaStk();
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:
// stacking interaction
virtual double stacking_strength(double);
double **epsilon_st, **a_st, **cut_st_0, **cut_st_c;
double **cut_st_lo, **cut_st_hi;
double **cut_st_lc, **cut_st_hc, **b_st_lo, **b_st_hi, **shift_st;
double **cutsq_st_hc;
double **a_st4, **theta_st4_0, **dtheta_st4_ast;
double **b_st4, **dtheta_st4_c;
double **a_st5, **theta_st5_0, **dtheta_st5_ast;
double **b_st5, **dtheta_st5_c;
double **a_st6, **theta_st6_0, **dtheta_st6_ast;
double **b_st6, **dtheta_st6_c;
double **a_st1, **cosphi_st1_ast, **b_st1, **cosphi_st1_c;
double **a_st2, **cosphi_st2_ast, **b_st2, **cosphi_st2_c;
int seqdepflag;
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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