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fix_eos_table_rx.h
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Fri, Jun 7, 04:11

fix_eos_table_rx.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/rx,FixEOStableRX)
#else
#ifndef LMP_FIX_EOS_TABLE_RX_H
#define LMP_FIX_EOS_TABLE_RX_H
#include "fix.h"
namespace LAMMPS_NS {
class FixEOStableRX : public Fix {
public:
FixEOStableRX(class LAMMPS *, int, char **);
virtual ~FixEOStableRX();
int setmask();
void setup(int);
virtual void init();
virtual void post_integrate();
virtual void end_of_step();
void energy_lookup(int, double, double &);
void temperature_lookup(int, 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, *tables2;
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 *, char *);
void spline(double *, double *, int, double, double, double *);
double splint(double *, double *, double *, int, double);
int nspecies;
void read_file(char *);
double *dHf,*energyCorr,*tempCorrCoeff,*moleculeCorrCoeff;
int pack_reverse_comm(int, int, double *);
void unpack_reverse_comm(int, int *, double *);
int pack_forward_comm(int , int *, double *, int, int *);
void unpack_forward_comm(int , int , double *);
int *eosSpecies;
int ncolumn;
bool rx_flag;
};
}
#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: FixEOStableRX 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 eos/table/rx length
The eos/table/rx table must have more than one entry.
E: eos/table/rx values are not increasing
The equation-of-state must an increasing function
E: FixEOStableRX requires atom_style with internal temperature and energies (e.g. dpd)
Self-explanatory.
E: Internal temperature <= zero.
Self-explanatory.
E: Cannot open eos table/rx potential file %s
Self-explanatory.
E: Incorrect format in eos table/rx file
Self-explanatory.
E: Cannot open file %s
Self-explanatory.
E: Did not find keyword in table file
Self-explanatory.
E: Illegal fix eos/table/rx command
Incorrect number of arguments specified for the fix eos/table/rx command.
E: Invalid keyword in fix eos/table/rx parameters
Self-explanatory.
E: The number of columns in fix eos/table/rx does not match the number of species.
Self-explanatory. Check format for fix eos/table/rx file.
E: fix eos/table/rx parameters did not set N
The number of table entries was not set in the eos/table/rx file
W: Secant solver did not converge because table bounds were exceeded
The secant solver failed to converge, resulting in the lower or upper table bound temperature to be returned
E: NaN detected in secant solver.
Self-explanatory.
E: Maxit exceeded in secant solver
The maximum number of iterations was exceeded in the secant solver
*/

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