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compute_temp_region.h
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Tue, Jun 24, 01:58

compute_temp_region.h

/* ----------------------------------------------------------------------
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.
------------------------------------------------------------------------- */
#ifndef COMPUTE_TEMP_REGION_H
#define COMPUTE_TEMP_REGION_H
#include "compute.h"
namespace LAMMPS_NS {
class ComputeTempRegion : public Compute {
public:
ComputeTempRegion(class LAMMPS *, int, char **);
~ComputeTempRegion();
void init();
double compute_scalar();
void compute_vector();
int dof_remove(int);
void remove_bias(int, double *);
void remove_bias_all();
void restore_bias(int, double *);
void restore_bias_all();
double memory_usage();
private:
int iregion;
double vbias[3]; // stored velocity bias for one atom
double **vbiasall; // stored velocity bias for all atoms
int maxbias; // size of vbiasall array
};
}
#endif

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