forked from lijiext/lammps
55 lines
1.4 KiB
C++
55 lines
1.4 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#ifdef COMPUTE_CLASS
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ComputeStyle(temp/deform,ComputeTempDeform)
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#else
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#ifndef LMP_COMPUTE_TEMP_DEFORM_H
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#define LMP_COMPUTE_TEMP_DEFORM_H
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#include "compute.h"
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namespace LAMMPS_NS {
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class ComputeTempDeform : public Compute {
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public:
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ComputeTempDeform(class LAMMPS *, int, char **);
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virtual ~ComputeTempDeform();
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void init();
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virtual double compute_scalar();
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virtual void compute_vector();
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void remove_bias(int, double *);
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void remove_bias_all();
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void restore_bias(int, double *);
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void restore_bias_all();
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double memory_usage();
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protected:
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int fix_dof;
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double tfactor;
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double vbias[3]; // stored velocity bias for one atom
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double **vbiasall; // stored velocity bias for all atoms
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int maxbias; // size of vbiasall array
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virtual void dof_compute();
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};
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}
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#endif
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#endif
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