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lammps/src/USER-CGDNA/pair_oxdna_xstk.h
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pair_oxdna_xstk.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/xstk,PairOxdnaXstk)
PairStyle(oxdna2/xstk,PairOxdnaXstk)
#else
#ifndef LMP_PAIR_OXDNA_XSTK_H
#define LMP_PAIR_OXDNA_XSTK_H
#include "pair.h"
namespace LAMMPS_NS {
class PairOxdnaXstk : public Pair {
public:
PairOxdnaXstk(class LAMMPS *);
virtual ~PairOxdnaXstk();
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:
// cross-stacking interaction
double **k_xst, **cut_xst_0, **cut_xst_c, **cut_xst_lo, **cut_xst_hi;
double **cut_xst_lc, **cut_xst_hc, **b_xst_lo, **b_xst_hi;
double **cutsq_xst_hc;
double **a_xst1, **theta_xst1_0, **dtheta_xst1_ast;
double **b_xst1, **dtheta_xst1_c;
double **a_xst2, **theta_xst2_0, **dtheta_xst2_ast;
double **b_xst2, **dtheta_xst2_c;
double **a_xst3, **theta_xst3_0, **dtheta_xst3_ast;
double **b_xst3, **dtheta_xst3_c;
double **a_xst4, **theta_xst4_0, **dtheta_xst4_ast;
double **b_xst4, **dtheta_xst4_c;
double **a_xst7, **theta_xst7_0, **dtheta_xst7_ast;
double **b_xst7, **dtheta_xst7_c;
double **a_xst8, **theta_xst8_0, **dtheta_xst8_ast;
double **b_xst8, **dtheta_xst8_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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