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pair_multi_lucy_rx.h
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rLAMMPS lammps
pair_multi_lucy_rx.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.
------------------------------------------------------------------------- */
#ifdef PAIR_CLASS
PairStyle
(
multi
/
lucy
/
rx
,
PairMultiLucyRX
)
#else
#ifndef LMP_PAIR_MULTI_LUCY_RX_H
#define LMP_PAIR_MUTLI_LUCY_RX_H
#include "pair.h"
namespace
LAMMPS_NS
{
class
PairMultiLucyRX
:
public
Pair
{
public:
PairMultiLucyRX
(
class
LAMMPS
*
);
virtual
~
PairMultiLucyRX
();
virtual
void
compute
(
int
,
int
);
void
settings
(
int
,
char
**
);
void
coeff
(
int
,
char
**
);
double
init_one
(
int
,
int
);
void
write_restart
(
FILE
*
);
void
read_restart
(
FILE
*
);
void
write_restart_settings
(
FILE
*
);
void
read_restart_settings
(
FILE
*
);
int
pack_forward_comm
(
int
,
int
*
,
double
*
,
int
,
int
*
);
void
unpack_forward_comm
(
int
,
int
,
double
*
);
int
pack_reverse_comm
(
int
,
int
,
double
*
);
void
unpack_reverse_comm
(
int
,
int
*
,
double
*
);
void
computeLocalDensity
();
double
rho_0
;
protected:
enum
{
LOOKUP
,
LINEAR
};
int
nmax
;
int
tabstyle
,
tablength
;
struct
Table
{
int
ninput
,
rflag
,
fpflag
,
match
;
double
rlo
,
rhi
,
fplo
,
fphi
,
cut
;
double
*
rfile
,
*
efile
,
*
ffile
;
double
*
e2file
,
*
f2file
;
double
innersq
,
delta
,
invdelta
,
deltasq6
;
double
*
rsq
,
*
drsq
,
*
e
,
*
de
,
*
f
,
*
df
,
*
e2
,
*
f2
;
};
int
ntables
;
Table
*
tables
;
int
**
tabindex
;
void
allocate
();
void
read_table
(
Table
*
,
char
*
,
char
*
);
void
param_extract
(
Table
*
,
char
*
);
void
bcast_table
(
Table
*
);
void
spline_table
(
Table
*
);
void
compute_table
(
Table
*
);
void
null_table
(
Table
*
);
void
free_table
(
Table
*
);
void
spline
(
double
*
,
double
*
,
int
,
double
,
double
,
double
*
);
double
splint
(
double
*
,
double
*
,
double
*
,
int
,
double
);
int
nspecies
;
char
*
site1
,
*
site2
;
void
getParams
(
int
,
double
&
,
double
&
,
double
&
,
double
&
);
/* class FixRX *fixRX; */
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Pair multi/lucy/rx command requires atom_style with density (e.g. dpd, meso)
Self-explanatory
E: Density < table inner cutoff
The local density inner is smaller than the inner cutoff
E: Density > table inner cutoff
The local density inner is greater than the inner cutoff
E: Only LOOKUP and LINEAR table styles have been implemented for pair multi/lucy/rx
Self-explanatory
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: Unknown table style in pair_style command
Self-explanatory
E: Illegal number of pair table entries
There must be at least 2 table entries.
E: Illegal pair_coeff command
All pair coefficients must be set in the data file or by the
pair_coeff command before running a simulation.
E: PairMultiLucyRX requires a fix rx command
The fix rx command must come before the pair style command in the input file
E: There are no rx species specified
There must be at least one species specified through the fix rx command
E: Invalid pair table length
Length of read-in pair table is invalid
E: All pair coeffs are not set
All pair coefficients must be set in the data file or by the
pair_coeff command before running a simulation.
E: Cannot open file %s
The specified file cannot be opened. Check that the path and name are
correct.
E: Did not find keyword in table file
Keyword used in pair_coeff command was not found in table file.
E: Invalid keyword in pair table parameters
Keyword used in list of table parameters is not recognized.
E: Pair table parameters did not set N
List of pair table parameters must include N setting.
*/
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