forked from lijiext/lammps
71 lines
1.5 KiB
C++
71 lines
1.5 KiB
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(heat,FixHeat)
|
|
|
|
#else
|
|
|
|
#ifndef LMP_FIX_HEAT_H
|
|
#define LMP_FIX_HEAT_H
|
|
|
|
#include "fix.h"
|
|
|
|
namespace LAMMPS_NS {
|
|
|
|
class FixHeat : public Fix {
|
|
public:
|
|
FixHeat(class LAMMPS *, int, char **);
|
|
~FixHeat();
|
|
int setmask();
|
|
void init();
|
|
void end_of_step();
|
|
double compute_scalar();
|
|
|
|
private:
|
|
int iregion;
|
|
double heat_input;
|
|
double masstotal;
|
|
double scale;
|
|
char *idregion;
|
|
};
|
|
|
|
}
|
|
|
|
#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: Region ID for fix heat does not exist
|
|
|
|
Self-explanatory.
|
|
|
|
E: Fix heat group has no atoms
|
|
|
|
Self-explanatory.
|
|
|
|
E: Fix heat kinetic energy went negative
|
|
|
|
This will cause the velocity rescaling about to be performed by fix
|
|
heat to be invalid.
|
|
|
|
*/
|