/* ----------------------------------------------------------------------
   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: Aidan Thompson (SNL) - original Tersoff implementation
                        David Farrell (NWU) - ZBL addition
------------------------------------------------------------------------- */

#include "math.h"
#include "stdio.h"
#include "stdlib.h"
#include "string.h"
#include "pair_tersoff_zbl_cuda.h"
#include "atom.h"
#include "update.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

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

PairTersoffZBLCuda::PairTersoffZBLCuda(LAMMPS *lmp) : PairTersoffCuda(lmp)
{
  // hard-wired constants in metal or real units
  // a0 = Bohr radius
  // epsilon0 = permittivity of vacuum = q / energy-distance units
  // e = unit charge
  // 1 Kcal/mole = 0.043365121 eV

  if (strcmp(update->unit_style,"metal") == 0) {
    global_a_0 = 0.529;
    global_epsilon_0 = 0.00552635;
    global_e = 1.0;
  } else if (strcmp(update->unit_style,"real") == 0) {
    global_a_0 = 0.529;
    global_epsilon_0 = 0.00552635 * 0.043365121;
    global_e = 1.0;
  } else error->all(FLERR,"Pair tersoff/zbl requires metal or real units");
  iszbl = true;
}

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

void PairTersoffZBLCuda::read_file(char *file)
{
  int params_per_line = 21;
  char **words = new char*[params_per_line+1];

  delete [] params;
  params = NULL;
  nparams = 0;

  // open file on proc 0

  FILE *fp;
  if (comm->me == 0) {
    fp = fopen(file,"r");
    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].gamma = atof(words[4]);
    params[nparams].lam3 = atof(words[5]);
    params[nparams].c = atof(words[6]);
    params[nparams].d = atof(words[7]);
    params[nparams].h = atof(words[8]);
    params[nparams].powern = atof(words[9]);
    params[nparams].beta = atof(words[10]);
    params[nparams].lam2 = atof(words[11]);
    params[nparams].bigb = atof(words[12]);
    params[nparams].bigr = atof(words[13]);
    params[nparams].bigd = atof(words[14]);
    params[nparams].lam1 = atof(words[15]);
    params[nparams].biga = atof(words[16]);
    params[nparams].Z_i = atof(words[17]);
    params[nparams].Z_j = atof(words[18]);
    params[nparams].ZBLcut = atof(words[19]);
    params[nparams].ZBLexpscale = atof(words[20]);

    // currently only allow m exponent of 1 or 3

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

    if (
        params[nparams].lam3 < 0.0 || params[nparams].c < 0.0 ||
        params[nparams].d < 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) ||
        params[nparams].gamma < 0.0 ||
        params[nparams].Z_i < 1.0 || params[nparams].Z_j < 1.0 ||
        params[nparams].ZBLcut < 0.0 || params[nparams].ZBLexpscale < 0.0)
      error->all(FLERR,"Illegal Tersoff parameter");

    nparams++;
  }

  delete [] words;
}

void PairTersoffZBLCuda::coeff(int narg, char **arg)
{
  PairTersoffCuda::coeff(narg, arg);
  for(int i=0;i<maxparam;i++)
  {
    params_f[i].a_ij = (0.8854*global_a_0) /
        (pow(params[i].Z_i,0.23) + pow(params[i].Z_j,0.23));
    params_f[i].premult = (params[i].Z_i * params[i].Z_j * pow(global_e,2.0))/(4.0*MY_PI*global_epsilon_0);
    params_f[i].ZBLcut = params[i].ZBLcut;
    params_f[i].ZBLexpscale = params[i].ZBLexpscale;
  }
}
