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reader_molfile.h
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Created
Tue, Sep 3, 10:02
Size
1 KB
Mime Type
text/x-c++
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Thu, Sep 5, 10:02 (1 d, 23 h)
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blob
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Raw Data
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20361104
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rLAMMPS lammps
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
&
);
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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