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pair_oxdna_hbond.h
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Wed, Sep 18, 00:18

pair_oxdna_hbond.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/hbond,PairOxdnaHbond)
PairStyle(oxdna2/hbond,PairOxdnaHbond)
#else
#ifndef LMP_PAIR_OXDNA_HBOND_H
#define LMP_PAIR_OXDNA_HBOND_H
#include "pair.h"
namespace LAMMPS_NS {
class PairOxdnaHbond : public Pair {
public:
PairOxdnaHbond(class LAMMPS *);
virtual ~PairOxdnaHbond();
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:
// h-bonding interaction
double **epsilon_hb, **a_hb, **cut_hb_0, **cut_hb_c, **cut_hb_lo, **cut_hb_hi;
double **cut_hb_lc, **cut_hb_hc, **b_hb_lo, **b_hb_hi, **shift_hb;
double **cutsq_hb_hc;
double **a_hb1, **theta_hb1_0, **dtheta_hb1_ast;
double **b_hb1, **dtheta_hb1_c;
double **a_hb2, **theta_hb2_0, **dtheta_hb2_ast;
double **b_hb2, **dtheta_hb2_c;
double **a_hb3, **theta_hb3_0, **dtheta_hb3_ast;
double **b_hb3, **dtheta_hb3_c;
double **a_hb4, **theta_hb4_0, **dtheta_hb4_ast;
double **b_hb4, **dtheta_hb4_c;
double **a_hb7, **theta_hb7_0, **dtheta_hb7_ast;
double **b_hb7, **dtheta_hb7_c;
double **a_hb8, **theta_hb8_0, **dtheta_hb8_ast;
double **b_hb8, **dtheta_hb8_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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