/* ----------------------------------------------------------------------
   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
   https://www.lammps.org/, Sandia National Laboratories
   LAMMPS development team: developers@lammps.org

   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.
------------------------------------------------------------------------- */

#include "compute_bond_local.h"

#include "atom.h"
#include "atom_vec.h"
#include "bond.h"
#include "comm.h"
#include "domain.h"
#include "error.h"
#include "force.h"
#include "input.h"
#include "math_extra.h"
#include "memory.h"
#include "molecule.h"
#include "update.h"
#include "variable.h"

#include <cmath>
#include <cstring>

using namespace LAMMPS_NS;

static constexpr int DELTA = 10000;

enum {
  DIST,
  DX,
  DY,
  DZ,
  VELVIB,
  OMEGA,
  ENGTRANS,
  ENGVIB,
  ENGROT,
  ENGPOT,
  FORCE,
  FX,
  FY,
  FZ,
  VARIABLE,
  BN
};

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

ComputeBondLocal::ComputeBondLocal(LAMMPS *lmp, int narg, char **arg) :
    Compute(lmp, narg, arg), bstyle(nullptr), vvar(nullptr), dstr(nullptr), vstr(nullptr),
    vlocal(nullptr), alocal(nullptr)
{
  if (narg < 4) error->all(FLERR, "Illegal compute bond/local command");

  if (atom->avec->bonds_allow == 0)
    error->all(FLERR, "Compute bond/local used when bonds are not allowed");

  local_flag = 1;
  comm_forward = 3;

  // style args

  nvalues = narg - 3;
  bstyle = new int[nvalues];
  bindex = new int[nvalues];
  vstr = new char *[nvalues];
  vvar = new int[nvalues];

  nvalues = 0;
  nvar = 0;

  int iarg;
  for (iarg = 3; iarg < narg; iarg++) {
    if (strcmp(arg[iarg], "dist") == 0)
      bstyle[nvalues++] = DIST;
    else if (strcmp(arg[iarg], "dx") == 0)
      bstyle[nvalues++] = DX;
    else if (strcmp(arg[iarg], "dy") == 0)
      bstyle[nvalues++] = DY;
    else if (strcmp(arg[iarg], "dz") == 0)
      bstyle[nvalues++] = DZ;
    else if (strcmp(arg[iarg], "engpot") == 0)
      bstyle[nvalues++] = ENGPOT;
    else if (strcmp(arg[iarg], "force") == 0)
      bstyle[nvalues++] = FORCE;
    else if (strcmp(arg[iarg], "fx") == 0)
      bstyle[nvalues++] = FX;
    else if (strcmp(arg[iarg], "fy") == 0)
      bstyle[nvalues++] = FY;
    else if (strcmp(arg[iarg], "fz") == 0)
      bstyle[nvalues++] = FZ;
    else if (strcmp(arg[iarg], "engvib") == 0)
      bstyle[nvalues++] = ENGVIB;
    else if (strcmp(arg[iarg], "engrot") == 0)
      bstyle[nvalues++] = ENGROT;
    else if (strcmp(arg[iarg], "engtrans") == 0)
      bstyle[nvalues++] = ENGTRANS;
    else if (strcmp(arg[iarg], "omega") == 0)
      bstyle[nvalues++] = OMEGA;
    else if (strcmp(arg[iarg], "velvib") == 0)
      bstyle[nvalues++] = VELVIB;
    else if (strncmp(arg[iarg], "v_", 2) == 0) {
      bstyle[nvalues++] = VARIABLE;
      vstr[nvar] = utils::strdup(&arg[iarg][2]);
      nvar++;
    } else if (utils::strmatch(arg[iarg], "^b\\d+$")) {    // b1, b2, b3, ... bN
      int n = std::stoi(&arg[iarg][1]);
      if (n <= 0) error->all(FLERR, "Invalid keyword {} in compute bond/local command", arg[iarg]);
      bstyle[nvalues] = BN;
      bindex[nvalues++] = n - 1;
    } else
      break;
  }

  // optional args

  setflag = 0;
  dstr = nullptr;

  while (iarg < narg) {
    if (strcmp(arg[iarg], "set") == 0) {
      setflag = 1;
      if (iarg + 3 > narg) utils::missing_cmd_args(FLERR, "compute bond/local set", error);
      if (strcmp(arg[iarg + 1], "dist") == 0) {
        delete[] dstr;
        dstr = utils::strdup(arg[iarg + 2]);
      } else
        error->all(FLERR, "Unknown compute bond/local set keyword: {}", arg[iarg + 2]);
      iarg += 3;
    } else
      error->all(FLERR, "Unknown compute bond/local keyword: {}", arg[iarg]);
  }

  // error check

  if (nvar) {
    if (!setflag) error->all(FLERR, "Compute bond/local variable requires a set variable");
    for (int i = 0; i < nvar; i++) {
      vvar[i] = input->variable->find(vstr[i]);
      if (vvar[i] < 0)
        error->all(FLERR, "Variable name {} for compute bond/local does not exist", vstr[i]);
      if (!input->variable->equalstyle(vvar[i]))
        error->all(FLERR, "Variable {} for compute bond/local is invalid style", vstr[i]);
    }

    if (dstr) {
      dvar = input->variable->find(dstr);
      if (dvar < 0) dvar = input->variable->internal_create(dstr, 0.0);

      if (!input->variable->internalstyle(dvar))
        error->all(FLERR, "Variable for compute bond/local is invalid style");
    }
  } else if (setflag)
    error->all(FLERR, "Compute bond/local set used with without a variable");

  // set singleflag if need to call bond->single()
  // set velflag if compute any quantities based on velocities

  singleflag = 0;
  velflag = 0;
  for (int i = 0; i < nvalues; i++) {
    if (bstyle[i] == ENGPOT || bstyle[i] == FORCE || bstyle[i] == FX || bstyle[i] == FY ||
        bstyle[i] == FZ || bstyle[i] == BN)
      singleflag = 1;
    if (bstyle[i] == VELVIB || bstyle[i] == OMEGA || bstyle[i] == ENGTRANS || bstyle[i] == ENGVIB ||
        bstyle[i] == ENGROT)
      velflag = 1;
  }

  // initialize output

  if (nvalues == 1)
    size_local_cols = 0;
  else
    size_local_cols = nvalues;

  nmax = 0;
  vlocal = nullptr;
  alocal = nullptr;
}

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

ComputeBondLocal::~ComputeBondLocal()
{
  delete[] bstyle;
  delete[] bindex;
  for (int i = 0; i < nvar; i++) delete[] vstr[i];
  delete[] vstr;
  delete[] vvar;

  delete[] dstr;

  memory->destroy(vlocal);
  memory->destroy(alocal);
}

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

void ComputeBondLocal::init()
{
  if (force->bond == nullptr) error->all(FLERR, "No bond style is defined for compute bond/local");

  for (int i = 0; i < nvalues; i++)
    if (bstyle[i] == BN && bindex[i] >= force->bond->single_extra)
      error->all(FLERR, "Bond style does not have extra field requested by compute bond/local");

  if (nvar) {
    for (int i = 0; i < nvar; i++) {
      vvar[i] = input->variable->find(vstr[i]);
      if (vvar[i] < 0) error->all(FLERR, "Variable name for compute bond/local does not exist");
    }

    if (dstr) {
      dvar = input->variable->find(dstr);
      if (dvar < 0) error->all(FLERR, "Variable name for compute bond/local does not exist");
    }
  }

  // set ghostvelflag if need to acquire ghost atom velocities

  if (velflag && !comm->ghost_velocity)
    ghostvelflag = 1;
  else
    ghostvelflag = 0;

  // do initial memory allocation so that memory_usage() is correct

  initflag = 1;
  ncount = compute_bonds(0);
  initflag = 0;

  if (ncount > nmax) reallocate(ncount);
  size_local_rows = ncount;
}

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

void ComputeBondLocal::compute_local()
{
  invoked_local = update->ntimestep;

  // count local entries and compute bond info

  ncount = compute_bonds(0);
  if (ncount > nmax) reallocate(ncount);
  size_local_rows = ncount;
  ncount = compute_bonds(1);
}

/* ----------------------------------------------------------------------
   count bonds and compute bond info on this proc
   only count bond once if newton_bond is off
   all atoms in interaction must be in group
   all atoms in interaction must be known to proc
   if bond is deleted (type = 0), do not count
   if bond is turned off (type < 0), still count
   if flag is set, compute requested info about bond
   if bond is turned off (type < 0), energy = 0.0
------------------------------------------------------------------------- */

int ComputeBondLocal::compute_bonds(int flag)
{
  int i, m, nb, atom1, atom2, imol, iatom, btype, ivar;
  tagint tagprev;
  double dx, dy, dz, rsq;
  double mass1, mass2, masstotal, invmasstotal;
  double xcm[3], vcm[3];
  double delr1[3], delr2[3], delv1[3], delv2[3];
  double r12[3], vpar1, vpar2;
  double vvib, vrotsq;
  double inertia, omegasq;
  double mvv2e;
  double engpot, engtrans, engvib, engrot, fbond;
  double *ptr;

  double **x = atom->x;
  double **v = atom->v;
  int *type = atom->type;
  double *mass = atom->mass;
  double *rmass = atom->rmass;
  tagint *tag = atom->tag;
  int *num_bond = atom->num_bond;
  tagint **bond_atom = atom->bond_atom;
  int **bond_type = atom->bond_type;
  int *mask = atom->mask;

  int *molindex = atom->molindex;
  int *molatom = atom->molatom;
  Molecule **onemols = atom->avec->onemols;

  int nlocal = atom->nlocal;
  int newton_bond = force->newton_bond;
  int molecular = atom->molecular;

  Bond *bond = force->bond;

  // communicate ghost velocities if needed

  if (ghostvelflag && !initflag) comm->forward_comm(this);

  // loop over all atoms and their bonds

  m = 0;
  for (atom1 = 0; atom1 < nlocal; atom1++) {
    if (!(mask[atom1] & groupbit)) continue;

    if (molecular == Atom::MOLECULAR)
      nb = num_bond[atom1];
    else {
      if (molindex[atom1] < 0) continue;
      imol = molindex[atom1];
      iatom = molatom[atom1];
      nb = onemols[imol]->num_bond[iatom];
    }

    for (i = 0; i < nb; i++) {
      if (molecular == Atom::MOLECULAR) {
        btype = bond_type[atom1][i];
        atom2 = atom->map(bond_atom[atom1][i]);
      } else {
        tagprev = tag[atom1] - iatom - 1;
        btype = onemols[imol]->bond_type[iatom][i];
        atom2 = atom->map(onemols[imol]->bond_atom[iatom][i] + tagprev);
      }

      if (atom2 < 0 || !(mask[atom2] & groupbit)) continue;
      if (newton_bond == 0 && tag[atom1] > tag[atom2]) continue;
      if (btype == 0) continue;

      if (!flag) {
        m++;
        continue;
      }

      dx = x[atom1][0] - x[atom2][0];
      dy = x[atom1][1] - x[atom2][1];
      dz = x[atom1][2] - x[atom2][2];
      domain->minimum_image(FLERR, dx, dy, dz);
      rsq = dx * dx + dy * dy + dz * dz;

      if (btype == 0) {
        fbond = 0.0;
      } else {

        if (singleflag)
          engpot = bond->single(btype, rsq, atom1, atom2, fbond);
        else
          fbond = engpot = 0.0;
        engvib = engrot = engtrans = omegasq = vvib = 0.0;

        if (velflag) {
          if (rmass) {
            mass1 = rmass[atom1];
            mass2 = rmass[atom2];
          } else {
            mass1 = mass[type[atom1]];
            mass2 = mass[type[atom2]];
          }
          masstotal = mass1 + mass2;
          invmasstotal = 1.0 / (masstotal);
          xcm[0] = (mass1 * x[atom1][0] + mass2 * x[atom2][0]) * invmasstotal;
          xcm[1] = (mass1 * x[atom1][1] + mass2 * x[atom2][1]) * invmasstotal;
          xcm[2] = (mass1 * x[atom1][2] + mass2 * x[atom2][2]) * invmasstotal;
          vcm[0] = (mass1 * v[atom1][0] + mass2 * v[atom2][0]) * invmasstotal;
          vcm[1] = (mass1 * v[atom1][1] + mass2 * v[atom2][1]) * invmasstotal;
          vcm[2] = (mass1 * v[atom1][2] + mass2 * v[atom2][2]) * invmasstotal;

          engtrans = 0.5 * masstotal * MathExtra::lensq3(vcm);

          // r12 = unit bond vector from atom1 to atom2

          MathExtra::sub3(x[atom2], x[atom1], r12);
          MathExtra::norm3(r12);

          // delr = vector from COM to each atom
          // delv = velocity of each atom relative to COM

          MathExtra::sub3(x[atom1], xcm, delr1);
          MathExtra::sub3(x[atom2], xcm, delr2);
          MathExtra::sub3(v[atom1], vcm, delv1);
          MathExtra::sub3(v[atom2], vcm, delv2);

          // vpar = component of delv parallel to bond vector

          vpar1 = MathExtra::dot3(delv1, r12);
          vpar2 = MathExtra::dot3(delv2, r12);
          engvib = 0.5 * (mass1 * vpar1 * vpar1 + mass2 * vpar2 * vpar2);

          // vvib = relative velocity of 2 atoms along bond direction
          // vvib < 0 for 2 atoms moving towards each other
          // vvib > 0 for 2 atoms moving apart

          vvib = vpar2 - vpar1;

          // vrotsq = tangential speed squared of atom1 only
          // omegasq = omega squared, and is the same for atom1 and atom2

          inertia = mass1 * MathExtra::lensq3(delr1) + mass2 * MathExtra::lensq3(delr2);
          vrotsq = MathExtra::lensq3(delv1) - vpar1 * vpar1;
          omegasq = vrotsq / MathExtra::lensq3(delr1);

          engrot = 0.5 * inertia * omegasq;

          // scale energies by units

          mvv2e = force->mvv2e;
          engtrans *= mvv2e;
          engvib *= mvv2e;
          engrot *= mvv2e;
        }

        if (nvalues == 1)
          ptr = &vlocal[m];
        else
          ptr = alocal[m];

        if (nvar) {
          ivar = 0;
          if (dstr) input->variable->internal_set(dvar, sqrt(rsq));
        }

        for (int n = 0; n < nvalues; n++) {
          switch (bstyle[n]) {
            case DIST:
              ptr[n] = sqrt(rsq);
              break;
            case DX:
              ptr[n] = dx;
              break;
            case DY:
              ptr[n] = dy;
              break;
            case DZ:
              ptr[n] = dz;
              break;
            case ENGPOT:
              ptr[n] = engpot;
              break;
            case FORCE:
              ptr[n] = sqrt(rsq) * fbond;
              break;
            case FX:
              ptr[n] = dx * fbond;
              break;
            case FY:
              ptr[n] = dy * fbond;
              break;
            case FZ:
              ptr[n] = dz * fbond;
              break;
            case ENGVIB:
              ptr[n] = engvib;
              break;
            case ENGROT:
              ptr[n] = engrot;
              break;
            case ENGTRANS:
              ptr[n] = engtrans;
              break;
            case OMEGA:
              ptr[n] = sqrt(omegasq);
              break;
            case VELVIB:
              ptr[n] = vvib;
              break;
            case VARIABLE:
              ptr[n] = input->variable->compute_equal(vvar[ivar]);
              ivar++;
              break;
            case BN:
              ptr[n] = bond->svector[bindex[n]];
              break;
          }
        }
      }

      m++;
    }
  }

  return m;
}

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

int ComputeBondLocal::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/,
                                        int * /*pbc*/)
{
  int i, j, m;

  double **v = atom->v;

  m = 0;
  for (i = 0; i < n; i++) {
    j = list[i];
    buf[m++] = v[j][0];
    buf[m++] = v[j][1];
    buf[m++] = v[j][2];
  }

  return m;
}

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

void ComputeBondLocal::unpack_forward_comm(int n, int first, double *buf)
{
  int i, m, last;

  double **v = atom->v;

  m = 0;
  last = first + n;
  for (i = first; i < last; i++) {
    v[i][0] = buf[m++];
    v[i][1] = buf[m++];
    v[i][2] = buf[m++];
  }
}

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

void ComputeBondLocal::reallocate(int n)
{
  // grow vector_local or array_local

  while (nmax < n) nmax += DELTA;

  if (nvalues == 1) {
    memory->destroy(vlocal);
    memory->create(vlocal, nmax, "bond/local:vector_local");
    vector_local = vlocal;
  } else {
    memory->destroy(alocal);
    memory->create(alocal, nmax, nvalues, "bond/local:array_local");
    array_local = alocal;
  }
}

/* ----------------------------------------------------------------------
   memory usage of local data
------------------------------------------------------------------------- */

double ComputeBondLocal::memory_usage()
{
  double bytes = (double) nmax * nvalues * sizeof(double);
  return bytes;
}
