lammps-sys 0.6.0

Generates bindings to LAMMPS' C interface (with optional builds from source)
Documentation 
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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/excv,PairOxdnaExcv)

#else

#ifndef LMP_PAIR_OXDNA_EXCV_H
#define LMP_PAIR_OXDNA_EXCV_H

#include "pair.h"

namespace LAMMPS_NS {

class PairOxdnaExcv : public Pair {
 public:
  PairOxdnaExcv(class LAMMPS *);
  virtual ~PairOxdnaExcv();
  virtual void compute_interaction_sites(double *, double *, double *,
    double *, double *);
  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:
  // s=sugar-phosphate backbone site, b=base site, st=stacking site

  // excluded volume interaction
  double **epsilon_ss, **sigma_ss, **cut_ss_ast, **cutsq_ss_ast;
  double **lj1_ss, **lj2_ss, **b_ss, **cut_ss_c, **cutsq_ss_c;
  double **epsilon_sb, **sigma_sb, **cut_sb_ast, **cutsq_sb_ast;
  double **lj1_sb, **lj2_sb, **b_sb, **cut_sb_c, **cutsq_sb_c;
  double **epsilon_bb, **sigma_bb, **cut_bb_ast, **cutsq_bb_ast;
  double **lj1_bb, **lj2_bb, **b_bb, **cut_bb_c, **cutsq_bb_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.

*/