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(buck6d/coul/gauss/dsf,PairBuck6dCoulGaussDSF)

#else

#ifndef LMP_PAIR_BUCK6D_COUL_GAUSS_DSF_H
#define LMP_PAIR_BUCK6D_COUL_GAUSS_DSF_H

#include "pair.h"

namespace LAMMPS_NS {

class PairBuck6dCoulGaussDSF : public Pair {
 public:
  PairBuck6dCoulGaussDSF(class LAMMPS *);
  virtual ~PairBuck6dCoulGaussDSF();
  virtual void compute(int, int);
  void settings(int, char **);
  void coeff(int, char **);
  virtual void init_style();
  virtual 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 *);
  double single(int, int, int, int, double, double, double, double &);
  void *extract(const char *, int &);

 protected:
  double cut_lj_global;
  double **cut_lj,**cut_ljsq;
  double **alpha_ij;
  double **buck6d1,**buck6d2,**buck6d3,**buck6d4,**offset;
  double **f_shift_ij,**e_shift_ij;
  double cut_coul,cut_coulsq;
  double vdwl_smooth;
  double **c0,**c1,**c2,**c3,**c4,**c5,**rsmooth_sq;

  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.

E: Pair style lj/cut/coul/dsf requires atom attribute q

The atom style defined does not have these attributes.

*/