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pair_exp6_rx.h
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Thu, Oct 31, 23:04

pair_exp6_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 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 **);
virtual 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 *);
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.
};
protected:
enum{LINEAR};
enum{NONE,EXPONENT,POLYNOMIAL};
double cut_global;
double **cut;
double **epsilon,**rm,**alpha;
double **rminv,**buck1,**buck2,**offset;
virtual void allocate();
int *mol2param; // mapping from molecule to parameters
int nparams; // # of stored parameter sets
int maxparam; // max # of parameter sets
Param *params; // parameter set for an I-J-K interaction
int nspecies;
virtual void read_file(char *);
void read_file2(char *);
void setup();
int isite1, isite2;
char *site1, *site2;
void getMixingWeights(int, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &) const;
double exponentR, exponentEpsilon;
int scalingFlag;
void exponentScaling(double, double &, double &) const;
void polynomialScaling(double, double &, double &, double &) const;
double *coeffAlpha, *coeffEps, *coeffRm;
bool fractionalWeighting;
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 10*DBL_EPSILON.
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.
*/

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