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.

   Contributed by Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */

#ifdef READER_CLASS

ReaderStyle(molfile,ReaderMolfile)

#else

#ifndef LMP_READER_MOLFILE_H
#define LMP_READER_MOLFILE_H

#include "reader.h"

namespace LAMMPS_NS {

class ReaderMolfile : public Reader {
 public:
  ReaderMolfile(class LAMMPS *);
  virtual ~ReaderMolfile();

  virtual void settings(int, char **);

  virtual int read_time(bigint &);
  virtual void skip();
  virtual bigint read_header(double [3][3], int &, int &, int, int, int *, char **,
                             int, int, int &, int &, int &, int &);
  virtual void read_atoms(int, int, double **);

  virtual void open_file(const char *);
  virtual void close_file();

private:
  int *fieldindex;         // mapping of input fields to dump

  class MolfileInterface *mf;
  float *coords;           // pointer to temporary coordinate storage
  float *vels;             // pointer to temporary velocity storage
  int *types;              // pointer to temporary type info storage
  float cell[6];           // box info (stored as, a, b, c, alpha, beta, gamma)
  int natoms;              // current number of atoms
  int needvels;            // 1 if velocities are required, otherwise 0

  bigint nstep;            // current (time) step number
  bigint nid;              // current atom id.

  int me;
};

}

#endif
#endif