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reader_molfile.h
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Sat, Jun 8, 14:12

reader_molfile.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.
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 *, 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

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