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lammps/src/MC/fix_bond_swap.h
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fix_bond_swap.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 FIX_CLASS
FixStyle(bond/swap,FixBondSwap)
#else
#ifndef LMP_FIX_BONDSWAP_H
#define LMP_FIX_BONDSWAP_H
#include "fix.h"
#include "pair.h"
namespace LAMMPS_NS {
class FixBondSwap : public Fix {
public:
FixBondSwap(class LAMMPS *, int, char **);
~FixBondSwap();
int setmask();
void init();
void init_list(int, class NeighList *);
void post_integrate();
int modify_param(int, char **);
double compute_vector(int);
double memory_usage();
private:
double fraction,cutsq;
int nmax,tflag;
int *alist;
int naccept,foursome;
int angleflag;
char *id_temp;
int *type;
double **x;
class NeighList *list;
class Compute *temperature;
class RanMars *random;
double dist_rsq(int, int);
double pair_eng(int, int);
double bond_eng(int, int, int);
double angle_eng(int, int, int, int);
};
}
#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: Cannot use fix bond/swap with non-molecular systems
Only systems with bonds that can be changed can be used. Atom_style
template does not qualify.
E: Must use atom style with molecule IDs with fix bond/swap
Self-explanatory.
E: Temperature ID for fix bond/swap does not exist
Self-explanatory.
E: Fix bond/swap requires pair and bond styles
Self-explanatory.
E: Pair style does not support fix bond/swap
The pair style does not have a single() function, so it can
not be invoked by fix bond/swap.
W: Fix bond/swap will ignore defined angles
See the doc page for fix bond/swap for more info on this
restriction.
E: Fix bond/swap cannot use dihedral or improper styles
These styles cannot be defined when using this fix.
E: Fix bond/swap requires special_bonds = 0,1,1
Self-explanatory.
E: Could not find fix_modify temperature ID
The compute ID for computing temperature does not exist.
E: Fix_modify temperature ID does not compute temperature
The compute ID assigned to the fix must compute temperature.
W: Group for fix_modify temp != fix group
The fix_modify command is specifying a temperature computation that
computes a temperature on a different group of atoms than the fix
itself operates on. This is probably not what you want to do.
*/
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