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.
------------------------------------------------------------------------- */

#ifdef FIX_CLASS

FixStyle(plumed,FixPlumed)

#else

#ifndef LMP_FIX_PLUMED_H
#define LMP_FIX_PLUMED_H

#include "fix.h"

// forward declaration
namespace PLMD {
  class Plumed;
}

namespace LAMMPS_NS {

class FixPlumed : public Fix {
 public:
  FixPlumed(class LAMMPS *, int, char **);
  ~FixPlumed();
  int setmask();
  void init();
  void setup(int);
  void min_setup(int);
  void post_force(int);
  void post_force_respa(int, int, int);
  void min_post_force(int);
  double compute_scalar();
  void reset_dt();
  int modify_param(int narg, char **arg);
  double memory_usage();

 private:

  PLMD::Plumed *p;         // pointer to plumed object
  int nlocal;              // number of atoms local to this process
  int natoms;              // total number of atoms
  int *gatindex;           // array of atom indexes local to this process
  double *masses;          // array of masses for local atoms
  double *charges;         // array of charges for local atoms
  int nlevels_respa;       // this is something to enable respa
  double bias;             // output bias potential
  class Compute *c_pe;     // Compute for the energy
  class Compute *c_press;  // Compute for the pressure
  int plumedNeedsEnergy;   // Flag to trigger calculation of the
                           // energy and virial
  char  *id_pe, *id_press; // ID for potential energy and pressure compute
};

};

#endif
#endif