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fix_eos_table.h
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Sun, Jun 9, 19:54

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: FixEOStable requires atom_style with internal temperature and energies (e.g. dpd)
Self-explanatory.
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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