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fix_reaxc_species.h
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Sat, Oct 19, 16:33
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Mon, Oct 21, 16:33 (2 d)
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rLAMMPS lammps
fix_reaxc_species.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 FIX_CLASS
FixStyle
(
reax
/
c
/
species
,
FixReaxCSpecies
)
#else
#ifndef LMP_FIX_REAXC_SPECIES_H
#define LMP_FIX_REAXC_SPECIES_H
#include "fix.h"
#include "pointers.h"
#include "pair_reaxc.h"
#include "reaxc_types.h"
#include "reaxc_defs.h"
#define BUFLEN 1000
namespace
LAMMPS_NS
{
typedef
struct
{
double
x
,
y
,
z
;
}
AtomCoord
;
class
FixReaxCSpecies
:
public
Fix
{
public:
FixReaxCSpecies
(
class
LAMMPS
*
,
int
,
char
**
);
virtual
~
FixReaxCSpecies
();
int
setmask
();
virtual
void
init
();
void
init_list
(
int
,
class
NeighList
*
);
void
setup
(
int
);
void
post_integrate
();
double
compute_vector
(
int
);
protected:
int
me
,
nprocs
,
nmax
,
nlocal
,
ntypes
,
ntotal
;
int
nrepeat
,
nfreq
,
posfreq
;
int
Nmoltype
,
vector_nmole
,
vector_nspec
;
int
*
Name
,
*
MolName
,
*
NMol
,
*
nd
,
*
MolType
,
*
molmap
;
double
*
clusterID
;
AtomCoord
*
x0
;
double
bg_cut
;
double
**
BOCut
;
char
**
tmparg
;
FILE
*
fp
,
*
pos
;
int
eleflag
,
posflag
,
multipos
,
padflag
,
setupflag
;
int
singlepos_opened
,
multipos_opened
;
char
*
ele
,
**
eletype
,
*
filepos
;
void
Output_ReaxC_Bonds
(
bigint
,
FILE
*
);
void
create_compute
();
void
create_fix
();
AtomCoord
chAnchor
(
AtomCoord
,
AtomCoord
);
virtual
void
FindMolecule
();
void
SortMolecule
(
int
&
);
void
FindSpecies
(
int
,
int
&
);
void
WriteFormulas
(
int
,
int
);
int
CheckExistence
(
int
,
int
);
int
nint
(
const
double
&
);
int
pack_forward_comm
(
int
,
int
*
,
double
*
,
int
,
int
*
);
void
unpack_forward_comm
(
int
,
int
,
double
*
);
void
OpenPos
();
void
WritePos
(
int
,
int
);
double
memory_usage
();
bigint
nvalid
;
class
NeighList
*
list
;
class
FixAveAtom
*
f_SPECBOND
;
class
PairReaxC
*
reaxc
;
};
}
#endif
#endif
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