/* ----------------------------------------------------------------------
   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: Todd R. Zeitler (SNL)
   (based on Stillinger-Weber pair style)
------------------------------------------------------------------------- */

#include <math.h>
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include "pair_nb3b_harmonic.h"
#include "atom.h"
#include "neighbor.h"
#include "neigh_request.h"
#include "force.h"
#include "comm.h"
#include "memory.h"
#include "neighbor.h"
#include "neigh_list.h"
#include "memory.h"
#include "error.h"

using namespace LAMMPS_NS;

#define MAXLINE 1024
#define DELTA 4
#define SMALL 0.001
#define PI 3.141592653589793238462643383279

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

PairNb3bHarmonic::PairNb3bHarmonic(LAMMPS *lmp) : Pair(lmp)
{
  single_enable = 0;
  one_coeff = 1;
  manybody_flag = 1;

  nelements = 0;
  elements = NULL;
  nparams = maxparam = 0;
  params = NULL;
  elem2param = NULL;
  map = NULL;
}

/* ----------------------------------------------------------------------
   check if allocated, since class can be destructed when incomplete
------------------------------------------------------------------------- */

PairNb3bHarmonic::~PairNb3bHarmonic()
{
  if (elements)
    for (int i = 0; i < nelements; i++) delete [] elements[i];
  delete [] elements;
  memory->destroy(params);
  memory->destroy(elem2param);

  if (allocated) {
    memory->destroy(setflag);
    memory->destroy(cutsq);
    delete [] map;
  }
}

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

void PairNb3bHarmonic::compute(int eflag, int vflag)
{
  int i,j,k,ii,jj,kk,inum,jnum,jnumm1;
  int itype,jtype,ktype,ijparam,ikparam,ijkparam;
  double xtmp,ytmp,ztmp,evdwl;
  double rsq1,rsq2;
  double delr1[3],delr2[3],fj[3],fk[3];
  int *ilist,*jlist,*numneigh,**firstneigh;

  evdwl = 0.0;
  if (eflag || vflag) ev_setup(eflag,vflag);
  else evflag = vflag_fdotr = 0;

  double **x = atom->x;
  double **f = atom->f;
  int *type = atom->type;

  inum = list->inum;
  ilist = list->ilist;
  numneigh = list->numneigh;
  firstneigh = list->firstneigh;

  // loop over full neighbor list of my atoms

  for (ii = 0; ii < inum; ii++) {
    i = ilist[ii];
    itype = map[type[i]];
    xtmp = x[i][0];
    ytmp = x[i][1];
    ztmp = x[i][2];

    jlist = firstneigh[i];
    jnum = numneigh[i];
    jnumm1 = jnum - 1;

    for (jj = 0; jj < jnumm1; jj++) {
      j = jlist[jj];
      j &= NEIGHMASK;
      jtype = map[type[j]];
      ijparam = elem2param[itype][jtype][jtype];
      delr1[0] = x[j][0] - xtmp;
      delr1[1] = x[j][1] - ytmp;
      delr1[2] = x[j][2] - ztmp;
      rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2];
      if (rsq1 > params[ijparam].cutsq) continue;

      for (kk = jj+1; kk < jnum; kk++) {
	k = jlist[kk];
	k &= NEIGHMASK;
	ktype = map[type[k]];
	ikparam = elem2param[itype][ktype][ktype];
	ijkparam = elem2param[itype][jtype][ktype];

	delr2[0] = x[k][0] - xtmp;
	delr2[1] = x[k][1] - ytmp;
	delr2[2] = x[k][2] - ztmp;
	rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2];
	if (rsq2 > params[ikparam].cutsq) continue;

        threebody(&params[ijparam],&params[ikparam],&params[ijkparam],
                  rsq1,rsq2,delr1,delr2,fj,fk,eflag,evdwl);

	f[i][0] -= fj[0] + fk[0];
	f[i][1] -= fj[1] + fk[1];
	f[i][2] -= fj[2] + fk[2];
	f[j][0] += fj[0];
	f[j][1] += fj[1];
	f[j][2] += fj[2];
	f[k][0] += fk[0];
	f[k][1] += fk[1];
	f[k][2] += fk[2];

	if (evflag) ev_tally3(i,j,k,evdwl,0.0,fj,fk,delr1,delr2);
      }
    }
  }

  if (vflag_fdotr) virial_fdotr_compute();
}

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

void PairNb3bHarmonic::allocate()
{
  allocated = 1;
  int n = atom->ntypes;

  memory->create(setflag,n+1,n+1,"pair:setflag");
  memory->create(cutsq,n+1,n+1,"pair:cutsq");

  map = new int[n+1];
}

/* ----------------------------------------------------------------------
   global settings
------------------------------------------------------------------------- */

void PairNb3bHarmonic::settings(int narg, char **arg)
{
  if (narg != 0) error->all(FLERR,"Illegal pair_style command");
}

/* ----------------------------------------------------------------------
   set coeffs for one or more type pairs
------------------------------------------------------------------------- */

void PairNb3bHarmonic::coeff(int narg, char **arg)
{
  int i,j,n;

  if (!allocated) allocate();

  if (narg != 3 + atom->ntypes)
    error->all(FLERR,"Incorrect args for pair coefficients");

  // insure I,J args are * *

  if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0)
    error->all(FLERR,"Incorrect args for pair coefficients");

  // read args that map atom types to elements in potential file
  // map[i] = which element the Ith atom type is, -1 if NULL
  // nelements = # of unique elements
  // elements = list of element names

  if (elements) {
    for (i = 0; i < nelements; i++) delete [] elements[i];
    delete [] elements;
  }
  elements = new char*[atom->ntypes];
  for (i = 0; i < atom->ntypes; i++) elements[i] = NULL;

  nelements = 0;
  for (i = 3; i < narg; i++) {
    if (strcmp(arg[i],"NULL") == 0) {
      map[i-2] = -1;
      continue;
    }
    for (j = 0; j < nelements; j++)
      if (strcmp(arg[i],elements[j]) == 0) break;
    map[i-2] = j;
    if (j == nelements) {
      n = strlen(arg[i]) + 1;
      elements[j] = new char[n];
      strcpy(elements[j],arg[i]);
      nelements++;
    }
  }

  // read potential file and initialize potential parameters

  read_file(arg[2]);
  setup_params();

  // clear setflag since coeff() called once with I,J = * *

  n = atom->ntypes;
  for (int i = 1; i <= n; i++)
    for (int j = i; j <= n; j++)
      setflag[i][j] = 0;

  // set setflag i,j for type pairs where both are mapped to elements

  int count = 0;
  for (int i = 1; i <= n; i++)
    for (int j = i; j <= n; j++)
      if (map[i] >= 0 && map[j] >= 0) {
	setflag[i][j] = 1;
	count++;
      }

  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
}


/* ----------------------------------------------------------------------
   init specific to this pair style
------------------------------------------------------------------------- */

void PairNb3bHarmonic::init_style()
{
  if (atom->tag_enable == 0)
    error->all(FLERR,"Pair style nb3b/harmonic requires atom IDs");
  if (force->newton_pair == 0)
    error->all(FLERR,"Pair style nb3b/harmonic requires newton pair on");

  // need a full neighbor list

  int irequest = neighbor->request(this,instance_me);
  neighbor->requests[irequest]->half = 0;
  neighbor->requests[irequest]->full = 1;
}

/* ----------------------------------------------------------------------
   init for one type pair i,j and corresponding j,i
------------------------------------------------------------------------- */

double PairNb3bHarmonic::init_one(int i, int j)
{
  if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");

  return cutmax;
}

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

void PairNb3bHarmonic::read_file(char *file)
{
  int params_per_line = 6;
  char **words = new char*[params_per_line+1];

  memory->sfree(params);
  params = NULL;
  nparams = maxparam = 0;

  // open file on proc 0

  FILE *fp = NULL;
  if (comm->me == 0) {
    fp = force->open_potential(file);
    if (fp == NULL) {
      char str[128];
      sprintf(str,"Cannot open nb3b/harmonic potential file %s",file);
      error->one(FLERR,str);
    }
  }

  // read each set of params from potential file
  // one set of params can span multiple lines
  // store 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 nb3b/harmonic 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 entry in file

    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].k_theta = atof(words[3]);
    params[nparams].theta0 = atof(words[4]);
    params[nparams].cutoff = atof(words[5]);

    if (params[nparams].k_theta < 0.0 || params[nparams].theta0 < 0.0 ||
        params[nparams].cutoff < 0.0)
      error->all(FLERR,"Illegal nb3b/harmonic parameter");

    nparams++;
  }

  delete [] words;
}

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

void PairNb3bHarmonic::setup_params()
{
  int i,j,k,m,n;
  double rtmp;

  // set elem2param for all triplet combinations
  // must be a single exact match to lines read from file
  // do not allow for ACB in place of ABC

  memory->destroy(elem2param);
  memory->create(elem2param,nelements,nelements,nelements,"pair:elem2param");

  for (i = 0; i < nelements; i++)
    for (j = 0; j < nelements; j++)
      for (k = 0; k < nelements; k++) {
	n = -1;
	for (m = 0; m < nparams; m++) {
	  if (i == params[m].ielement && j == params[m].jelement &&
	      k == params[m].kelement) {
	    if (n >= 0) error->all(FLERR,"Potential file has duplicate entry");
	    n = m;
	  }
	}
	if (n < 0) error->all(FLERR,"Potential file is missing an entry");
	elem2param[i][j][k] = n;
      }

  // compute parameter values derived from inputs

  // set cutsq using shortcut to reduce neighbor list for accelerated
  // calculations. cut must remain unchanged as it is a potential parameter
  // (cut = a*sigma)

  for (m = 0; m < nparams; m++) {

    params[m].cut = params[m].cutoff;
    params[m].cutsq = params[m].cut * params[m].cut;

    params[m].theta0 = params[m].theta0 / 180.0 * PI;

  }

  // set cutmax to max of all params

  cutmax = 0.0;
  for (m = 0; m < nparams; m++) {
    rtmp = sqrt(params[m].cutsq);
    if (rtmp > cutmax) cutmax = rtmp;
  }
}

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


void PairNb3bHarmonic::threebody(Param *paramij, Param *paramik,
                                 Param *paramijk,
                                 double rsq1, double rsq2,
                                 double *delr1, double *delr2,
                                 double *fj, double *fk, int eflag, double &eng)
{
  double dtheta,tk;
  double r1,r2,c,s,a,a11,a12,a22;

  // angle (cos and sin)

  r1 = sqrt(rsq1);
  r2 = sqrt(rsq2);

  c = delr1[0]*delr2[0] + delr1[1]*delr2[1] + delr1[2]*delr2[2];
  c /= r1*r2;

  if (c > 1.0) c = 1.0;
  if (c < -1.0) c = -1.0;

  s = sqrt(1.0 - c*c);
  if (s < SMALL) s = SMALL;
  s = 1.0/s;

  // force & energy

  dtheta = acos(c) - paramijk->theta0;
  tk = paramijk->k_theta * dtheta;

  if (eflag) eng = tk*dtheta;

  a = -2.0 * tk * s;
  a11 = a*c / rsq1;
  a12 = -a / (r1*r2);
  a22 = a*c / rsq2;

  fj[0] = a11*delr1[0] + a12*delr2[0];
  fj[1] = a11*delr1[1] + a12*delr2[1];
  fj[2] = a11*delr1[2] + a12*delr2[2];
  fk[0] = a22*delr2[0] + a12*delr1[0];
  fk[1] = a22*delr2[1] + a12*delr1[1];
  fk[2] = a22*delr2[2] + a12*delr1[2];
}

