75 lines
2.0 KiB
C++
75 lines
2.0 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
|
|
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
|
https://www.lammps.org/, 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 COMPUTE_CLASS
|
|
// clang-format off
|
|
ComputeStyle(temp/region,ComputeTempRegion);
|
|
// clang-format on
|
|
#else
|
|
|
|
#ifndef LMP_COMPUTE_TEMP_REGION_H
|
|
#define LMP_COMPUTE_TEMP_REGION_H
|
|
|
|
#include "compute.h"
|
|
|
|
namespace LAMMPS_NS {
|
|
|
|
class ComputeTempRegion : public Compute {
|
|
public:
|
|
ComputeTempRegion(class LAMMPS *, int, char **);
|
|
~ComputeTempRegion() override;
|
|
void init() override;
|
|
void setup() override;
|
|
double compute_scalar() override;
|
|
void compute_vector() override;
|
|
|
|
void dof_remove_pre() override;
|
|
int dof_remove(int) override;
|
|
|
|
void remove_bias(int, double *) override;
|
|
void remove_bias_thr(int, double *, double *) override;
|
|
void remove_bias_all() override;
|
|
void restore_bias(int, double *) override;
|
|
void restore_bias_all() override;
|
|
void restore_bias_thr(int, double *, double *) override;
|
|
double memory_usage() override;
|
|
|
|
protected:
|
|
int iregion;
|
|
char *idregion;
|
|
};
|
|
|
|
} // namespace LAMMPS_NS
|
|
|
|
#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 compute temp/region does not exist
|
|
|
|
Self-explanatory.
|
|
|
|
E: Temperature compute degrees of freedom < 0
|
|
|
|
This should not happen if you are calculating the temperature
|
|
on a valid set of atoms.
|
|
|
|
*/
|