forked from lijiext/lammps
78 lines
1.9 KiB
C++
78 lines
1.9 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#ifdef BOND_CLASS
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BondStyle(fene,BondFENE)
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#else
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#ifndef LMP_BOND_FENE_H
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#define LMP_BOND_FENE_H
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#include "stdio.h"
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#include "bond.h"
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namespace LAMMPS_NS {
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class BondFENE : public Bond {
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public:
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BondFENE(class LAMMPS *);
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virtual ~BondFENE();
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virtual void compute(int, int);
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void coeff(int, char **);
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void init_style();
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double equilibrium_distance(int);
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void write_restart(FILE *);
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void read_restart(FILE *);
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double single(int, double, int, int);
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protected:
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double TWO_1_3;
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double *k,*r0,*epsilon,*sigma;
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void allocate();
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};
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}
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#endif
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#endif
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/* ERROR/WARNING messages:
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W: FENE bond too long: %ld %d %d %g
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A FENE bond has stretched dangerously far. It's interaction strength
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will be truncated to attempt to prevent the bond from blowing up.
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E: Bad FENE bond
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Two atoms in a FENE bond have become so far apart that the bond cannot
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be computed.
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E: Incorrect args for bond coefficients
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Self-explanatory. Check the input script or data file.
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W: Use special bonds = 0,1,1 with bond style fene
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Most FENE models need this setting for the special_bonds command.
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W: FENE bond too long: %ld %g
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A FENE bond has stretched dangerously far. It's interaction strength
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will be truncated to attempt to prevent the bond from blowing up.
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*/
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