lammps-sys 0.6.0

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

KSpaceStyle(scafacos,Scafacos)

#else

#ifndef LMP_SCAFACOS_H
#define LMP_SCAFACOS_H

#include "kspace.h"
//#include "fcs.h"

namespace LAMMPS_NS {

class Scafacos : public KSpace {
 public:
  Scafacos(class LAMMPS *);
  ~Scafacos();
  void init();
  void setup() {}
  void settings(int, char **);
  void compute(int, int);
  int modify_param(int, char **);
  double memory_usage();

 private:
  int me;

  char *method;
  double tolerance;
  double *xpbc,*epot,**efield;
  int tolerance_type;
  int initialized,maxatom;

  int fmm_tuning_flag;

  void* fcs;                // ScaFaCoS handle

  // simulation state: box, natoms
  // so ScaFaCoS can detect if changes, e.g. for NPT

  double old_box_x[3],old_box_y[3],old_box_z[3];
  double old_origin[3];
  int old_periodicity[3];
  int old_natoms;

  double virial_int[9];

  void check_result(void*);
  void setup_handle();
  bool box_has_changed();
};

}

#endif
#endif

/* ERROR/WARNING messages:

*/