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lammps/src/USER-UEF/compute_pressure_uef.h
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compute_pressure_uef.h
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/* -*- c++ -*- ----------------------------------------------------------
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.
Contributing author: David Nicholson (MIT)
------------------------------------------------------------------------- */
#ifdef COMPUTE_CLASS
ComputeStyle(pressure/uef,ComputePressureUef)
#else
#ifndef LMP_COMPUTE_PRESSURE_UEF_H
#define LMP_COMPUTE_PRESSURE_UEF_H
#include "compute_pressure.h"
namespace LAMMPS_NS {
class ComputePressureUef : public ComputePressure {
public:
ComputePressureUef(class LAMMPS *, int, char **);
virtual ~ComputePressureUef(){}
virtual void init();
virtual void compute_vector();
virtual double compute_scalar();
void update_rot();
bool in_fix; //true if this compute is used in fix/nvt/npt
protected:
bool ext_flags[3]; // true if used in average output pressure
void virial_rot(double*,const double[3][3]);
int ifix_uef;
double rot[3][3];
};
}
#endif
#endif
/* ERROR/WARNING messages:
This class inherits most of the warnings from ComputePressure. The
only additions are:
E: Can't use compute pressure/uef without defining a fix nvt/npt/uef
Self-explanatory.
W: The temperature used in compute pressure/uef is not of style temp/uef
Self-explanatory.
*/
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