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compute_temp_deform_eff.h
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Mon, Sep 30, 03:39
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rLAMMPS lammps
compute_temp_deform_eff.h
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/* ----------------------------------------------------------------------
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/deform/eff,ComputeTempDeformEff)
#else
#ifndef LMP_COMPUTE_TEMP_DEFORM_EFF_H
#define LMP_COMPUTE_TEMP_DEFORM_EFF_H
#include "compute.h"
namespace LAMMPS_NS {
class ComputeTempDeformEff : public Compute {
public:
ComputeTempDeformEff(class LAMMPS *, int, char **);
virtual ~ComputeTempDeformEff();
void init();
virtual double compute_scalar();
virtual void compute_vector();
void remove_bias(int, double *);
void remove_bias_all();
void restore_bias(int, double *);
void restore_bias_all();
double memory_usage();
protected:
int fix_dof;
double tfactor;
double vbias[3]; // stored velocity bias for one atom
double **vbiasall; // stored velocity bias for all atoms
int maxbias; // size of vbiasall array
virtual void dof_compute();
};
}
#endif
#endif
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