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bond_hybrid.h
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Sun, Nov 3, 13:29

bond_hybrid.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 BOND_CLASS
BondStyle(hybrid,BondHybrid)
#else
#ifndef LMP_BOND_HYBRID_H
#define LMP_BOND_HYBRID_H
#include "stdio.h"
#include "bond.h"
namespace LAMMPS_NS {
class BondHybrid : public Bond {
friend class Force;
public:
int nstyles; // # of different bond styles
Bond **styles; // class list for each Bond style
char **keywords; // keyword for each Bond style
BondHybrid(class LAMMPS *);
~BondHybrid();
void compute(int, int);
void settings(int, char **);
void coeff(int, char **);
void init_style();
double equilibrium_distance(int);
void write_restart(FILE *);
void read_restart(FILE *);
double single(int, double, int, int, double &);
double memory_usage();
private:
int *map; // which style each bond type points to
int *nbondlist; // # of bonds in sub-style bondlists
int *maxbond; // max # of bonds sub-style lists can store
int ***bondlist; // bondlist for each sub-style
void allocate();
};
}
#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: Bond style hybrid cannot use same bond style twice
Self-explanatory.
E: Bond style hybrid cannot have hybrid as an argument
Self-explanatory.
E: Bond style hybrid cannot have none as an argument
Self-explanatory.
E: Bond coeff for hybrid has invalid style
Bond style hybrid uses another bond style as one of its coefficients.
The bond style used in the bond_coeff command or read from a restart
file is not recognized.
E: Invoked bond equil distance on bond style none
Self-explanatory.
E: Invoked bond single on bond style none
Self-explanatory.
*/

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