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compute_rdf.h
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rLAMMPS lammps
compute_rdf.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.
------------------------------------------------------------------------- */
#ifdef COMPUTE_CLASS
ComputeStyle
(
rdf
,
ComputeRDF
)
#else
#ifndef LMP_COMPUTE_RDF_H
#define LMP_COMPUTE_RDF_H
#include <stdio.h>
#include "compute.h"
namespace
LAMMPS_NS
{
class
ComputeRDF
:
public
Compute
{
public:
ComputeRDF
(
class
LAMMPS
*
,
int
,
char
**
);
~
ComputeRDF
();
void
init
();
void
init_list
(
int
,
class
NeighList
*
);
void
compute_array
();
private:
int
nbin
;
// # of rdf bins
int
npairs
;
// # of rdf pairs
double
delr
,
delrinv
;
// bin width and its inverse
int
***
rdfpair
;
// map 2 type pair to rdf pair for each histo
int
**
nrdfpair
;
// # of histograms for each type pair
int
*
ilo
,
*
ihi
,
*
jlo
,
*
jhi
;
double
**
hist
;
// histogram bins
double
**
histall
;
// summed histogram bins across all procs
int
*
typecount
;
int
*
icount
,
*
jcount
;
int
*
duplicates
;
class
NeighList
*
list
;
// half neighbor list
};
}
#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: Compute rdf requires a pair style be defined
Self-explanatory.
*/
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