# $Id$
#
# Copyright (C) 2009 Greg Landrum
#  All rights reserved
#
# Demo for using boost.mpi with the RDKit
#
# run this with : mpirun -n 4 python rdkpympi.py
#

from boost import mpi

from rdkit import Chem
from rdkit.Chem import AllChem
from rdkit.RDLogger import logger

logger = logger()


def dividetask(data, task, silent=True):
  data = mpi.broadcast(mpi.world, data, 0)

  nProcs = mpi.world.size
  chunkSize = len(data) // nProcs
  extraBits = len(data) % nProcs

  res = []
  allRes = []
  # the root node handles the extra pieces:
  if mpi.world.rank == 0:
    for i in range(extraBits):
      elem = data[i]
      res.append(task(elem))
      if not silent:
        logger.info('task(%d) done %d' % (mpi.world.rank, i + 1))
  pos = extraBits + mpi.world.rank * chunkSize
  for i in range(chunkSize):
    elem = data[pos]
    pos += 1
    res.append(task(elem))
    if not silent:
      logger.info('task(%d) done %d' % (mpi.world.rank, i + 1))
  if mpi.world.rank == 0:
    tmp = mpi.gather(mpi.world, res, 0)
    for res in tmp:
      allRes.extend(res)
  else:
    mpi.gather(mpi.world, res, 0)
  return allRes


if __name__ == '__main__':
  import os

  from rdkit import RDConfig
  fName = os.path.join(RDConfig.RDBaseDir, 'Projects', 'DbCLI', 'testData', 'bzr.sdf')
  if mpi.world.rank == 0:
    data = [x for x in Chem.SDMolSupplier(fName)][:50]
  else:
    data = None

  def generateconformations(m):
    m = Chem.AddHs(m)
    ids = AllChem.EmbedMultipleConfs(m, numConfs=10)
    for id in ids:
      AllChem.UFFOptimizeMolecule(m, confId=id)
    return m

  cms = dividetask(data, generateconformations, silent=False)
  # report:
  if mpi.world.rank == 0:
    for i, mol in enumerate(cms):
      print(i, mol.GetNumConformers())
