removed extra file

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

   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.

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

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

   Contributing author: Ganga P Purja Pun (George Mason University, Fairfax)

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

#include <math.h>

#include <stdio.h>

#include <stdlib.h>

#include <string.h>

#include "pair_tersoff_mod_c.h"

#include "atom.h"

#include "neighbor.h"

#include "neigh_list.h"

#include "neigh_request.h"

#include "force.h"

#include "comm.h"

#include "memory.h"

#include "error.h"

#include "math_const.h"

using namespace LAMMPS_NS;

using namespace MathConst;

#define MAXLINE 1024

#define DELTA 4

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

void PairTersoffMODC::read_file(char *file)

{

  int params_per_line = 21;

  char **words = new char*[params_per_line+1];

  memory->sfree(params);

  params = NULL;

  nparams = maxparam = 0;

  // open file on proc 0

  FILE *fp;

  if (comm->me == 0) {

    fp = force->open_potential(file);

    if (fp == NULL) {

      char str[128];

      sprintf(str,"Cannot open Tersoff potential file %s",file);

      error->one(FLERR,str);

    }

  }

  // read each line out of file, skipping blank lines or leading '#'

  // store line of params if all 3 element tags are in element list

  int n,nwords,ielement,jelement,kelement;

  char line[MAXLINE],*ptr;

  int eof = 0;

  while (1) {

    if (comm->me == 0) {

      ptr = fgets(line,MAXLINE,fp);

      if (ptr == NULL) {

	    eof = 1;

	    fclose(fp);

      } else n = strlen(line) + 1;

    }

    MPI_Bcast(&eof,1,MPI_INT,0,world);

    if (eof) break;

    MPI_Bcast(&n,1,MPI_INT,0,world);

    MPI_Bcast(line,n,MPI_CHAR,0,world);

    // strip comment, skip line if blank

    if ((ptr = strchr(line,'#'))) *ptr = '\0';

    nwords = atom->count_words(line);

    if (nwords == 0) continue;

    // concatenate additional lines until have params_per_line words

    while (nwords < params_per_line) {

      n = strlen(line);

      if (comm->me == 0) {

        ptr = fgets(&line[n],MAXLINE-n,fp);

        if (ptr == NULL) {

	      eof = 1;

	      fclose(fp);

        } else n = strlen(line) + 1;

      }

      MPI_Bcast(&eof,1,MPI_INT,0,world);

      if (eof) break;

      MPI_Bcast(&n,1,MPI_INT,0,world);

      MPI_Bcast(line,n,MPI_CHAR,0,world);

      if ((ptr = strchr(line,'#'))) *ptr = '\0';

      nwords = atom->count_words(line);

    }

    if (nwords != params_per_line)

      error->all(FLERR,"Incorrect format in Tersoff potential file");

    // words = ptrs to all words in line

    nwords = 0;

    words[nwords++] = strtok(line," \t\n\r\f");

    while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue;

    // ielement,jelement,kelement = 1st args

    // if all 3 args are in element list, then parse this line

    // else skip to next line

    for (ielement = 0; ielement < nelements; ielement++)

      if (strcmp(words[0],elements[ielement]) == 0) break;

    if (ielement == nelements) continue;

    for (jelement = 0; jelement < nelements; jelement++)

      if (strcmp(words[1],elements[jelement]) == 0) break;

    if (jelement == nelements) continue;

    for (kelement = 0; kelement < nelements; kelement++)

      if (strcmp(words[2],elements[kelement]) == 0) break;

    if (kelement == nelements) continue;

    // load up parameter settings and error check their values

    if (nparams == maxparam) {

      maxparam += DELTA;

      params = (Param *) memory->srealloc(params,maxparam*sizeof(Param),

					  "pair:params");

    }

    params[nparams].ielement = ielement;

    params[nparams].jelement = jelement;

    params[nparams].kelement = kelement;

    params[nparams].powerm = atof(words[3]);

    params[nparams].lam3 = atof(words[4]);

    params[nparams].h = atof(words[5]);

    params[nparams].powern = atof(words[6]);

    params[nparams].beta = atof(words[7]);

    params[nparams].lam2 = atof(words[8]);

    params[nparams].bigb = atof(words[9]);

    params[nparams].bigr = atof(words[10]);

    params[nparams].bigd = atof(words[11]);

    params[nparams].lam1 = atof(words[12]);

    params[nparams].biga = atof(words[13]);

    params[nparams].powern_del = atof(words[14]);

    params[nparams].c1 = atof(words[15]);

    params[nparams].c2 = atof(words[16]);

    params[nparams].c3 = atof(words[17]);

    params[nparams].c4 = atof(words[18]);

    params[nparams].c5 = atof(words[19]);

    params[nparams].c0 = atof(words[20]);

    // currently only allow m exponent of 1

    params[nparams].powermint = int(params[nparams].powerm);

    if (

	params[nparams].lam3 < 0.0 || params[nparams].powern < 0.0 ||

	params[nparams].beta < 0.0 || params[nparams].lam2 < 0.0 ||

	params[nparams].bigb < 0.0 || params[nparams].bigr < 0.0 ||

	params[nparams].bigd < 0.0 ||

                               params[nparams].bigd > params[nparams].bigr ||

	params[nparams].lam3 < 0.0 || params[nparams].biga < 0.0 ||

	params[nparams].powerm - params[nparams].powermint != 0.0 ||

    (params[nparams].powermint != 3 && params[nparams].powermint != 1))

      error->all(FLERR,"Illegal Tersoff parameter");

    nparams++;

  }

  delete [] words;

}

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

void PairTersoffMODC::repulsive(Param *param, double rsq, double &fforce,

                                int eflag, double &eng)

{

  double r,tmp_fc,tmp_fc_d,tmp_exp;

  r = sqrt(rsq);

  tmp_fc = ters_fc(r,param);

  tmp_fc_d = ters_fc_d(r,param);

  tmp_exp = exp(-param->lam1 * r);

  fforce = -param->biga * tmp_exp * (tmp_fc_d - tmp_fc * param->lam1) / r - param->c0 * tmp_fc_d / r;

  if (eflag) eng = tmp_fc * param->biga * tmp_exp + param->c0 * tmp_fc;

}

/* -*- 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(tersoff/mod/c,PairTersoffMODC)

#else

#ifndef LMP_PAIR_TERSOFF_MOD_C_H

#define LMP_PAIR_TERSOFF_MOD_C_H

#include "pair_tersoff_mod.h"

namespace LAMMPS_NS {

class PairTersoffMODC : public PairTersoffMOD {

 public:

  PairTersoffMODC(class LAMMPS *lmp) : PairTersoffMOD(lmp) {};

  ~PairTersoffMODC() {}

 protected:

  void read_file(char *);

  void repulsive(Param *, double, double &, int, double &);

};

}

#endif

#endif

/* ERROR/WARNING messages:

E: Cannot open Tersoff potential file %s

The specified potential file cannot be opened.  Check that the path

and name are correct.

E: Incorrect format in Tersoff potential file

Incorrect number of words per line in the potential file.

E: Illegal Tersoff parameter

One or more of the coefficients defined in the potential file is

invalid.

E: Potential file has duplicate entry

The potential file has more than one entry for the same element.

E: Potential file is missing an entry

The potential file does not have a needed entry.

*/