cp fix_smd.cpp ..

  cp pair_cdeam.cpp ..

  cp pair_dipole_sf.cpp ..

  cp pair_edip.cpp ..

  cp pair_lj_sf.cpp ..

  cp angle_cosine_shift.h ..

  cp fix_smd.h ..

  cp pair_cdeam.h ..

  cp pair_dipole_sf.h ..

  cp pair_edip.h ..

  cp pair_lj_sf.h ..

elif (test $1 = 0) then

  rm -f ../fix_smd.cpp

  rm -f ../pair_cdeam.cpp

  rm -f ../pair_dipole_sf.cpp

  rm -f ../pair_edip.cpp

  rm -f ../pair_lj_sf.cpp

  rm -f ../angle_cosine_shift.h

  rm -f ../fix_smd.h

  rm -f ../pair_cdeam.h

  rm -f ../pair_dipole_sf.h

  rm -f ../pair_edip.h

  rm -f ../pair_lj_sf.h

fi

fix addtorque, Laurent Joly (U Lyon), ljoly.ulyon at gmail.com, 8 Aug 11

fix imd, Axel Kohlmeyer, akohlmey at gmail.com, 9 Nov 2009

fix smd, Axel Kohlmeyer, akohlmey at gmail.com, 19 May 2008

pair dipole/sf, Mario Orsi, orsimario at gmail.com, 8 Aug 11

pair eam/cd, Alexander Stukowski, stukowski at mm.tu-darmstadt.de, 

pair lj/sf, Laurent Joly (U Lyon), ljoly.ulyon at gmail.com, 8 Aug 11

pair_style dipole/sf, Mario Orsi, orsimario at gmail.com, 8 Aug 11

pair_style edip, Luca Ferraro, luca.ferraro at caspur.it, 15 Sep 11

pair_style eam/cd, Alexander Stukowski, stukowski at mm.tu-darmstadt.de, 7 Nov 09

pair_style lj/sf, Laurent Joly (U Lyon), ljoly.ulyon at gmail.com, 8 Aug 11

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

   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(edip,PairEDIP)

#else

#ifndef LMP_PAIR_EDIP_H

#define LMP_PAIR_EDIP_H

#include "pair.h"

namespace LAMMPS_NS {

class PairEDIP : public Pair {

 public:

  PairEDIP(class LAMMPS *);

  ~PairEDIP();

  void compute(int, int);

  void settings(int, char **);

  void coeff(int, char **);

  double init_one(int, int);

  void init_style();

 private:

  struct Param {

    double A, B;

    double cutoffA, cutoffC, cutsq;

    double alpha, beta;

    double eta, gamm, lambda, mu, rho, sigma, Q0;

    double u1, u2, u3, u4;

    int ielement,jelement,kelement;

  };

  double *preInvR_ij;

  double *preExp3B_ij;

  double *preExp3BDerived_ij;

  double *preExp2B_ij;

  double *preExp2BDerived_ij;

  double *prePow2B_ij;

  double *preForceCoord;

  // grids

  static const int GRIDDENSITY = 8000;

  static const double GRIDSTART = 0.1;

  double *cutoffFunction;

  double *cutoffFunctionDerived;

  double *pow2B;

  double *exp2B;

  double *exp3B;

  double *qFunctionGrid;

  double *expMinusBetaZeta_iZeta_iGrid;

  double *tauFunctionGrid;

  double *tauFunctionDerivedGrid;

  // this should be removed for multi species parametrizations

  // since these parameters should be addressed through indexes

  // see also the PairEDIP::setup()

  double A;

  double B;

  double rho;

  double cutoffA;

  double cutoffC;

  double sigma;

  double lambda;

  double gamm;

  double eta;

  double Q0;

  double mu;

  double beta;

  double alpha;

  double u1;

  double u2;

  double u3;

  double u4;

  double cutmax;                // max cutoff for all elements

  int nelements;                // # of unique elements

  char **elements;              // names of unique elements

  int ***elem2param;            // mapping from element triplets to parameters

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

  int nparams;                  // # of stored parameter sets

  int maxparam;                 // max # of parameter sets

  Param *params;                // parameter set for an I-J-K interaction

  // max number of interaction per atom for f(Z) environment potential

  static const int leadDimInteractionList = 64;

  void allocate();

  void allocatePreLoops(void);

  void deallocatePreLoops(void);

  void allocateGrids(void);

  void deallocateGrids(void);

  void initGrids(void);

  void read_file(char *);

  void setup();

};

}

#endif

#endif