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fix_rdf.h
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Fri, Aug 16, 07:19
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Sun, Aug 18, 07:19 (1 d, 21 h)
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rLAMMPS lammps
fix_rdf.h
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/* ----------------------------------------------------------------------
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.
------------------------------------------------------------------------- */
#ifndef FIX_RDF_H
#define FIX_RDF_H
#include "stdio.h"
#include "fix.h"
namespace
LAMMPS_NS
{
class
FixRDF
:
public
Fix
{
public:
FixRDF
(
class
LAMMPS
*
,
int
,
char
**
);
~
FixRDF
();
int
setmask
();
void
init
();
void
init_list
(
int
,
class
NeighList
*
);
void
setup
(
int
);
void
end_of_step
();
private:
int
me
,
first
;
FILE
*
fp
;
int
maxbin
;
// # of rdf bins
int
n_rdf_pairs
;
// # of rdf pairs
int
nframes
;
// # of rdf snapshots taken
double
delr
,
delrinv
;
// bin width and its inverse
int
**
rdfpair
;
// mapping from 2 types to rdf pair
int
**
hist
,
**
hist_all
;
// histogram bins
int
*
nrdfatoms
;
// # of atoms of each type in the group
double
**
gr_ave
,
**
ncoord_ave
;
// accumulators for average rdf statistics
class
NeighList
*
list
;
// half neighbor list
};
}
#endif
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