66 lines
1.7 KiB
C++
66 lines
1.7 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, Sandia National Laboratories
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LAMMPS development team: developers@lammps.org
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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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// clang-format off
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ComputeStyle(temp/chunk,ComputeTempChunk);
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// clang-format on
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#else
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#ifndef LMP_COMPUTE_TEMP_CHUNK_H
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#define LMP_COMPUTE_TEMP_CHUNK_H
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#include "compute_chunk.h"
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namespace LAMMPS_NS {
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class ComputeTempChunk : public ComputeChunk {
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public:
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ComputeTempChunk(class LAMMPS *, int, char **);
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~ComputeTempChunk() override;
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void init() override;
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double compute_scalar() override;
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void compute_vector() override;
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void compute_array() override;
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void remove_bias(int, double *) override;
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void remove_bias_all() override;
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void restore_bias(int, double *) override;
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void restore_bias_all() override;
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double memory_usage() override;
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private:
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int comflag, biasflag;
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int nvalues;
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int *which;
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double adof, cdof;
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char *id_bias;
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class Compute *tbias; // ptr to additional bias compute
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bigint comstep;
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double *sum, *sumall;
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int *count, *countall;
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double *massproc, *masstotal;
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double **vcm, **vcmall;
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void vcm_compute();
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void temperature(int);
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void kecom(int);
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void internal(int);
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void allocate() override;
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};
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} // namespace LAMMPS_NS
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#endif
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#endif
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