# Install/unInstall package classes in LAMMPS

if ($1 == 1) then

  cp style_meam.h ..

  cp pair_meam.cpp ..

  cp pair_meam.h ..

else if ($1 == 0) then

  rm ../style_meam.h

  touch ../style_meam.h

  rm ../pair_meam.cpp

  rm ../pair_meam.h

endif

/* ----------------------------------------------------------------------

   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.

------------------------------------------------------------------------- */

#ifndef PAIR_MEAM_H

#define PAIR_MEAM_H

extern "C" {

  void meam_setup_global_(int *, int *, double *, int *, double *, double *,

			 double *, double *, double *, double *, double *,

			 double *, double *, double *, double *, double *,

			 double *, double *, int *);

  void meam_setup_param_(int *, double *, int *, int *, int *);

  void meam_setup_done_(double *);

  void meam_dens_init_(int *, int *, int *, double *, int *, int *, int *,

		       double *, int *, int *, int *, int *,

		       double *, double *, double *, double *,

		       double *, double *,

		       double *, double *, double *, double *, int *);

  void meam_dens_final_(int *, int *, int *, double *, int *, int *, int *,

			double *, double *, double *, double *, 

			double *, double *,

			double *, double *, double *, double *, 

			double *, double *, 

			double *, double *, double *, double *, int *);

  void meam_force_(int *, int *, int *, double *, int *, int *, int *, 

		   double *, int *, int *, int *, int *, double *, double *,

		   double *, double *, double *, double *, double *, double *,

		   double *, double *, double *, double *, double *, double *,

		   double *, double *, double *, double *, double *, int *);

}

#include "pair.h"

namespace LAMMPS_NS {

class PairMEAM : public Pair {

 public:

  PairMEAM(class LAMMPS *);

  ~PairMEAM();

  void compute(int, int);

  void settings(int, char **);

  void coeff(int, char **);

  double init_one(int, int);

  void init_style();

  int pack_comm(int, int *, double *, int *);

  void unpack_comm(int, int, double *);

  int pack_reverse_comm(int, int, double *);

  void unpack_reverse_comm(int, int *, double *);

  int memory_usage();

 private:

  double cutmax;                // max cutoff for all elements

  int nelements;                // # of unique elements

  char **elements;              // names of unique elements

  double *mass;                 // mass of each element

  int reverse_flag;             // which pass of reverse comm is being done

  int *map;                     // mapping from atom types to elements

  int *fmap;                    // Fortran version of map array for MEAM lib

  int maxneigh;

  double *scrfcn,*dscrfcn,*fcpair;

  int nmax;

  double *rho,*rho0,*rho1,*rho2,*rho3,*frhop;

  double *gamma,*dgamma1,*dgamma2,*dgamma3,*arho2b;

  double **arho1,**arho2,**arho3,**arho3b,**t_ave;

  double ***strssa;

  void allocate();

  void read_files(char *, char *);

  void neigh_f2c(int *, int **);

  void neigh_c2f(int *, int **);

};

}

#endif

/* ----------------------------------------------------------------------

   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 PairInclude

#include "pair_meam.h"

#endif

#ifdef PairClass

PairStyle(meam,PairMEAM)

#endif