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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@255 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2007-01-30 00:31:11 +00:00
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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.
------------------------------------------------------------------------- */
#ifndef COMPUTE_PRESSURE_H
#define COMPUTE_PRESSURE_H
#include "compute.h"
namespace LAMMPS_NS {
class ComputePressure : public Compute {
public:
ComputePressure(class LAMMPS *, int, char **);
~ComputePressure();
void init();
double compute_scalar();
void compute_vector();
private:
double boltz,nktv2p,inv_volume;
double *pair_virial,*bond_virial,*angle_virial;
double *dihedral_virial,*improper_virial,*kspace_virial;
double *shake_virial,*rigid_virial,*poems_virial;
int pairflag,bondflag,angleflag,dihedralflag,improperflag,kspaceflag;
int shakeflag,bodyflag,rigidflag,poemsflag;
Compute *temperature;
double virial[6];
void virial_compute(int);
};
}
#endif