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pair_oxdna_coaxstk.h
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Fri, Jun 28, 21:12

pair_oxdna_coaxstk.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/coaxstk,PairOxdnaCoaxstk)
#else
#ifndef LMP_PAIR_OXDNA_COAXSTK_H
#define LMP_PAIR_OXDNA_COAXSTK_H
#include "pair.h"
namespace LAMMPS_NS {
class PairOxdnaCoaxstk : public Pair {
public:
PairOxdnaCoaxstk(class LAMMPS *);
virtual ~PairOxdnaCoaxstk();
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:
// coaxial stacking interaction
double **k_cxst, **cut_cxst_0, **cut_cxst_c, **cut_cxst_lo, **cut_cxst_hi;
double **cut_cxst_lc, **cut_cxst_hc, **b_cxst_lo, **b_cxst_hi;
double **cutsq_cxst_hc;
double **a_cxst1, **theta_cxst1_0, **dtheta_cxst1_ast;
double **b_cxst1, **dtheta_cxst1_c;
double **a_cxst4, **theta_cxst4_0, **dtheta_cxst4_ast;
double **b_cxst4, **dtheta_cxst4_c;
double **a_cxst5, **theta_cxst5_0, **dtheta_cxst5_ast;
double **b_cxst5, **dtheta_cxst5_c;
double **a_cxst6, **theta_cxst6_0, **dtheta_cxst6_ast;
double **b_cxst6, **dtheta_cxst6_c;
double **a_cxst3p, **cosphi_cxst3p_ast, **b_cxst3p, **cosphi_cxst3p_c;
double **a_cxst4p, **cosphi_cxst4p_ast, **b_cxst4p, **cosphi_cxst4p_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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