lammps-sys 0.6.0

Generates bindings to LAMMPS' C interface (with optional builds from source)
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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.

*/