44 lines
1.1 KiB
C++
44 lines
1.1 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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#ifndef COMPUTE_PRESSURE_H
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#define COMPUTE_PRESSURE_H
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#include "compute.h"
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namespace LAMMPS_NS {
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class ComputePressure : public Compute {
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public:
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ComputePressure(class LAMMPS *, int, char **);
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~ComputePressure();
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void init();
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double compute_scalar();
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void compute_vector();
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private:
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double boltz,nktv2p,inv_volume;
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int nvirial;
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double **vptr;
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int kspaceflag;
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double *kspace_virial;
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Compute *temperature;
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double virial[6];
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void virial_compute(int);
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};
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}
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#endif
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