cp pair_eam.cpp ..

  cp pair_eam_alloy.cpp ..

  cp pair_eam_fs.cpp ..

  cp pair_eim.cpp ..

  cp pair_sw.cpp ..

  cp pair_tersoff.cpp ..

  cp pair_tersoff_zbl.cpp ..

  cp pair_eam.h ..

  cp pair_eam_alloy.h ..

  cp pair_eam_fs.h ..

  cp pair_eim.h ..

  cp pair_sw.h ..

  cp pair_tersoff.h ..

  cp pair_tersoff_zbl.h ..

  rm ../pair_eam.cpp

  rm ../pair_eam_alloy.cpp

  rm ../pair_eam_fs.cpp

  rm ../pair_eim.cpp

  rm ../pair_sw.cpp

  rm ../pair_tersoff.cpp

  rm ../pair_tersoff_zbl.cpp

  rm ../pair_eam.h

  rm ../pair_eam_alloy.h

  rm ../pair_eam_fs.h

  rm ../pair_eim.h

  rm ../pair_sw.h

  rm ../pair_tersoff.h

  rm ../pair_tersoff_zbl.h

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

   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(eim,PairEIM)

#else

#ifndef LMP_PAIR_EIM_H

#define LMP_PAIR_EIM_H

#include "stdio.h"

#include "pair.h"

namespace LAMMPS_NS {

class PairEIM : public Pair {

 public:

  PairEIM(class LAMMPS *);

  ~PairEIM();

  void compute(int, int);

  void settings(int, char **);

  void coeff(int, char **);

  void init_style();

  double init_one(int, int);

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

  void unpack_comm(int, int, double *);

  int pack_reverse_comm(int, int, double *);

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

  double memory_usage();

 private:

  double **cutforcesq,cutmax;

  int nmax;

  double *rho,*fp;

  int rhofp;

  int *map;                   // which element each atom type maps to

  int nelements;              // # of elements to read from potential file

  char **elements;            // element names

  struct Setfl {

    double division,rbig,rsmall;

    int nr;

    int *ielement,*tp;

    double *mass,*negativity,*ra,*ri,*Ec,*q0;

    double *rcutphiA,*rcutphiR,*Eb,*r0,*alpha,*beta,

           *rcutq,*Asigma,*rq,*rcutsigma,*Ac,*zeta,

           *rs;

    double dr,cut;

    double ***Fij,***Gij,***phiij;

    double **cuts;

  };

  Setfl *setfl;

  // potentials as array data

  int nr;

  int nFij,nGij,nphiij;

  double **Fij,**Gij,**phiij;

  int **type2Fij,**type2Gij,**type2phiij;

  // potentials in spline form used for force computation

  double dr,rdr;

  double *negativity,*q0;

  double ***Fij_spline,***Gij_spline,***phiij_spline;

  void allocate();

  void array2spline();

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

  int grabglobal(FILE *); 

  int grabsingle(FILE *, int);

  int grabpair(FILE *, int, int);

  double funccutoff(double, double, double);

  double funcphi(int, int, double);

  double funcsigma(int, int, double);

  double funccoul(int, int, double);

  void read_file(char *);

  void deallocate_setfl();

  void file2array();

};

}

#endif

#endif