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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 COMPUTE_CLASS
ComputeStyle(temp/rotate,ComputeTempRotate)
#else
#ifndef LMP_COMPUTE_TEMP_ROTATE_H
#define LMP_COMPUTE_TEMP_ROTATE_H
#include "compute.h"
namespace LAMMPS_NS {
class ComputeTempRotate : public Compute {
public:
ComputeTempRotate(class LAMMPS *, int, char **);
~ComputeTempRotate();
void init();
void setup();
double compute_scalar();
void compute_vector();
void remove_bias(int, double *);
void remove_bias_thr(int, double *, double *);
void remove_bias_all();
void restore_bias(int, double *);
void restore_bias_all();
void restore_bias_thr(int, double *, double *);
double memory_usage();
private:
int fix_dof;
double tfactor,masstotal;
double **vbiasall; // stored velocity bias for all atoms
int maxbias; // size of vbiasall array
void dof_compute(); //without virtual
};
}
#endif
#endif