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 PAIR_CLASS

PairStyle(eff/cut,PairEffCut)

#else

#ifndef LMP_PAIR_EFF_CUT_H
#define LMP_PAIR_EFF_CUT_H

#include "pair.h"

namespace LAMMPS_NS {

class PairEffCut : public Pair {
 public:
  PairEffCut(class LAMMPS *);
  virtual ~PairEffCut();
  virtual void compute(int, int);
  virtual void settings(int, char **);
  void coeff(int, char **);
  void init_style();
  void min_pointers(double **, double **);
  double init_one(int, int);
  void write_restart(FILE *);
  void read_restart(FILE *);
  virtual void write_restart_settings(FILE *);
  virtual void read_restart_settings(FILE *);

  void min_xf_pointers(int, double **, double **);
  void min_xf_get(int);
  void min_x_set(int);
  double memory_usage();

 private:
  int limit_eradius_flag, pressure_with_evirials_flag;
  double cut_global;
  double **cut;
  int ecp_type[100];
  double PAULI_CORE_A[100], PAULI_CORE_B[100], PAULI_CORE_C[100], PAULI_CORE_D[100], PAULI_CORE_E[100];
  double hhmss2e, h2e;

  int nmax;
  double *min_eradius,*min_erforce;

  void allocate();
  void virial_eff_compute();
  void ev_tally_eff(int, int, int, int, double, double);
};

}

#endif
#endif