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bond_quartic.h
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Fri, Sep 27, 22:41

bond_quartic.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 BOND_CLASS
BondStyle(quartic,BondQuartic)
#else
#ifndef LMP_BOND_QUARTIC_H
#define LMP_BOND_QUARTIC_H
#include <stdio.h>
#include "bond.h"
namespace LAMMPS_NS {
class BondQuartic : public Bond {
public:
BondQuartic(class LAMMPS *);
virtual ~BondQuartic();
virtual void compute(int, int);
void coeff(int, char **);
void init_style();
double equilibrium_distance(int);
void write_restart(FILE *);
void read_restart(FILE *);
void write_data(FILE *);
double single(int, double, int, int, double &);
protected:
double TWO_1_3;
double *k,*b1,*b2,*rc,*u0;
void allocate();
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Incorrect args for bond coefficients
Self-explanatory. Check the input script or data file.
E: Pair style does not support bond_style quartic
The pair style does not have a single() function, so it can
not be invoked by bond_style quartic.
E: Bond style quartic cannot be used with 3,4-body interactions
No angle, dihedral, or improper styles can be defined when using
bond style quartic.
E: Bond style quartic cannot be used with atom style template
This bond style can change the bond topology which is not
allowed with this atom style.
E: Bond style quartic requires special_bonds = 1,1,1
This is a restriction of the current bond quartic implementation.
*/

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