60 lines
1.6 KiB
C++
60 lines
1.6 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
|
|
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
|
https://www.lammps.org/, Sandia National Laboratories
|
|
LAMMPS development team: developers@lammps.org
|
|
|
|
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
|
|
// clang-format off
|
|
ComputeStyle(pressure,ComputePressure);
|
|
// clang-format on
|
|
#else
|
|
|
|
#ifndef LMP_COMPUTE_PRESSURE_H
|
|
#define LMP_COMPUTE_PRESSURE_H
|
|
|
|
#include "compute.h"
|
|
|
|
namespace LAMMPS_NS {
|
|
|
|
class ComputePressure : public Compute {
|
|
public:
|
|
ComputePressure(class LAMMPS *, int, char **);
|
|
~ComputePressure() override;
|
|
void init() override;
|
|
double compute_scalar() override;
|
|
void compute_vector() override;
|
|
void reset_extra_compute_fix(const char *) override;
|
|
|
|
protected:
|
|
double boltz, nktv2p, inv_volume;
|
|
int nvirial, dimension;
|
|
double **vptr;
|
|
double *kspace_virial;
|
|
Compute *temperature;
|
|
char *id_temp;
|
|
double virial[6]; // ordering: xx,yy,zz,xy,xz,yz
|
|
int pairhybridflag;
|
|
class Pair *pairhybrid;
|
|
int keflag, pairflag, bondflag, angleflag, dihedralflag, improperflag;
|
|
int fixflag, kspaceflag;
|
|
|
|
void virial_compute(int, int);
|
|
|
|
private:
|
|
char *pstyle;
|
|
int nsub;
|
|
};
|
|
|
|
} // namespace LAMMPS_NS
|
|
|
|
#endif
|
|
#endif
|