Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F82613299
pair_exp6_rx.h
No One
Temporary
Actions
Download File
Edit File
Delete File
View Transforms
Subscribe
Mute Notifications
Award Token
Subscribers
None
File Metadata
Details
File Info
Storage
Attached
Created
Thu, Sep 12, 10:37
Size
3 KB
Mime Type
text/x-c
Expires
Sat, Sep 14, 10:37 (2 d)
Engine
blob
Format
Raw Data
Handle
20722488
Attached To
rLAMMPS lammps
pair_exp6_rx.h
View Options
/* ----------------------------------------------------------------------
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
(
exp6
/
rx
,
PairExp6rx
)
#else
#ifndef LMP_PAIR_EXP6_RX_H
#define LMP_PAIR_EXP6_RX_H
#include "pair.h"
namespace
LAMMPS_NS
{
class
PairExp6rx
:
public
Pair
{
public:
PairExp6rx
(
class
LAMMPS
*
);
virtual
~
PairExp6rx
();
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
*
);
protected:
enum
{
LINEAR
};
double
cut_global
;
double
**
cut
;
double
**
epsilon
,
**
rm
,
**
alpha
;
double
**
rminv
,
**
buck1
,
**
buck2
,
**
offset
;
void
allocate
();
int
*
mol2param
;
// mapping from molecule to parameters
int
nparams
;
// # of stored parameter sets
int
maxparam
;
// max # of parameter sets
struct
Param
{
double
epsilon
,
rm
,
alpha
;
int
ispecies
;
char
*
name
,
*
potential
;
// names of unique molecules and interaction type
char
*
tablename
;
// name of interaction table
int
potentialType
;
// enumerated interaction potential type.
};
Param
*
params
;
// parameter set for an I-J-K interaction
int
nspecies
;
void
read_file
(
char
*
);
void
setup
();
int
isite1
,
isite2
;
char
*
site1
,
*
site2
;
double
fuchslinR
,
fuchslinEpsilon
;
void
getParamsEXP6
(
int
,
double
&
,
double
&
,
double
&
,
double
&
,
double
&
,
double
&
,
double
&
,
double
&
,
double
&
,
double
&
,
double
&
,
double
&
,
double
&
,
double
&
,
double
&
,
double
&
)
const
;
inline
double
func_rin
(
const
double
&
)
const
;
inline
double
expValue
(
const
double
)
const
;
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: alpha_ij is 6.0 in pair exp6
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: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
E: PairExp6rx 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: Site1 name not recognized in pair coefficients
The site1 keyword does not match the species keywords specified throug the fix rx command
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 exp6/rx potential file %s
Self-explanatory
E: Incorrect format in exp6/rx potential file
Self-explanatory
E: Illegal exp6/rx parameters. Rm and Epsilon must be greater than zero. Alpha cannot be negative.
Self-explanatory
E: Illegal exp6/rx parameters. Interaction potential does not exist.
Self-explanatory
E: Potential file has duplicate entry.
Self-explanatory
E: The number of molecules in CG particle is less than 1e-8.
Self-explanatory. Check the species concentrations have been properly set
and check the reaction kinetic solver parameters in fix rx to more for
sufficient accuracy.
*/
Event Timeline
Log In to Comment