/* -*- 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.

   This style is written by Daniele Rapetti (iximiel@gmail.com)
   ------------------------------------------------------------------------- */

#ifdef PAIR_CLASS

PairStyle(smatb,PairSMATB)

#else

#ifndef LMP_PAIR_SMATB_H
#define LMP_PAIR_SMATB_H

#include "pair.h"

namespace LAMMPS_NS {


  class PairSMATB : public Pair {
  public:
    PairSMATB(class LAMMPS *);
    virtual ~PairSMATB();
    void compute(int, int);//workhorse routine that computes pairwise interactions
    /*
      void compute_inner();
      void compute_middle();
      void compute_outer(int, int);
    */
    void settings(int, char **);//reads the input script line with arguments you define
    void coeff(int, char **);//set coefficients for one i,j type pair
    //void init_style();//initialization specific to this pair style
    double init_one(int, int);//perform initialization for one i,j type pair
    //double single(int, int, int, int, double, double, double, double &);//force and energy of a single pairwise interaction between 2 atoms    
    /*
      virtual void write_restart(FILE *);
      virtual void read_restart(FILE *);
      virtual void write_restart_settings(FILE *);
      virtual void read_restart_settings(FILE *);
      virtual void write_data(FILE *);
      virtual void write_data_all(FILE *);
    */
  protected: 
    virtual void allocate();
    double *den;  //allocated to store up caclulation values (den part of force, repulsive force and bound force)
    double **r0;                      // interaction radius, user-given
    double **p, **A, **q, **QSI;      // parameters user-given
    double **cutOffStart, **cutOffEnd;//cut offs, user given
    double **cutOffEnd2;              //squared cut off end, calculated
    double **a3, **a4, **a5;          //polynomial for cutoff linking to zero:   Ae^p substitution
    double **x3, **x4, **x5;          //polynomial for cutoff linking to zero: QSIe^q substitution
  };

}

#endif
#endif