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/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.

*/