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fix_eos_table.h
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Tue, Aug 27, 17:47
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Thu, Aug 29, 17:47 (2 d)
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rLAMMPS lammps
fix_eos_table.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
(
eos
/
table
,
FixEOStable
)
#else
#ifndef LMP_FIX_EOS_TABLE_H
#define LMP_FIX_EOS_TABLE_H
#include "fix.h"
namespace
LAMMPS_NS
{
class
FixEOStable
:
public
Fix
{
public:
FixEOStable
(
class
LAMMPS
*
,
int
,
char
**
);
virtual
~
FixEOStable
();
int
setmask
();
virtual
void
init
();
virtual
void
post_integrate
();
virtual
void
end_of_step
();
void
energy_lookup
(
double
,
double
&
);
void
temperature_lookup
(
double
,
double
&
);
protected:
enum
{
LINEAR
};
int
tabstyle
,
tablength
;
struct
Table
{
int
ninput
;
double
lo
,
hi
;
double
*
rfile
,
*
efile
;
double
*
e2file
;
double
delta
,
invdelta
,
deltasq6
;
double
*
r
,
*
e
,
*
de
,
*
e2
;
};
int
ntables
;
Table
*
tables
;
void
allocate
();
void
null_table
(
Table
*
);
void
free_table
(
Table
*
);
void
read_table
(
Table
*
,
Table
*
,
char
*
,
char
*
);
void
bcast_table
(
Table
*
);
void
spline_table
(
Table
*
);
void
compute_table
(
Table
*
);
void
param_extract
(
Table
*
,
Table
*
,
char
*
);
void
spline
(
double
*
,
double
*
,
int
,
double
,
double
,
double
*
);
double
splint
(
double
*
,
double
*
,
double
*
,
int
,
double
);
};
}
#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: Unknown table style in fix eos/table
Style of table is invalid for use with fix eos/table command.
E: Illegal number of eos/table entries
There must be at least 2 table entries.
E: Invalid eos/table length
Length of read-in fix eos/table is invalid
E: eos/table values are not increasing
The EOS must be a monotonically, increasing function
E: Internal temperature < zero
Self-explanatory. EOS may not be valid under current simulation conditions.
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 fix eos/table command was not found in table file.
E: Invalid keyword in fix eos/table parameters
Keyword used in list of table parameters is not recognized.
E: fix eos/table parameters did not set N
List of fix eos/table parameters must include N setting.
E: Temperature is not within table cutoffs
The internal temperature does not lie with the minimum
and maximum temperature cutoffs of the table
E: Energy is not within table cutoffs
The internal energy does not lie with the minimum
and maximum energy cutoffs of the table
*/
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