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lammps/src/USER-DPD/pair_multi_lucy_rx.h
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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;
int isite1, isite2;
void getParams(int, double &, double &, double &, double &);
};
}
#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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