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lammps/src/MC/fix_tfmc.h
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fix_tfmc.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(tfmc,FixTFMC)
#else
#ifndef LMP_FIX_TFMC_H
#define LMP_FIX_TFMC_H
#include "fix.h"
namespace LAMMPS_NS {
class FixTFMC : public Fix {
public:
FixTFMC(class LAMMPS *, int, char **);
~FixTFMC();
int setmask();
void init();
void initial_integrate(int);
private:
double d_max;
double T_set;
double mass_min;
double **xd;
int mass_require;
int seed;
int comflag, rotflag, xflag, yflag, zflag;
int nmax;
class RanMars *random_num;
};
}
#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: Fix tfmc displacement length must be > 0
Self-explanatory.
E: Fix tfmc temperature must be > 0
Self-explanatory.
E: Illegal fix tfmc random seed
Seeds can only be nonzero positive integers.
E: Fix tfmc is not compatible with fix shake
These two commands cannot currently be used together.
*/
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