#
#  Copyright (C) 2011-2017 Greg Landrum
#
#   @@ All Rights Reserved @@
#  This file is part of the RDKit.
#  The contents are covered by the terms of the BSD license
#  which is included in the file license.txt, found at the root
#  of the RDKit source tree.
#
import sys
import IPython

if IPython.release.version < '0.11':
  raise ImportError('this module requires at least v0.11 of IPython')
try:
  import py3Dmol
  _canUse3D = True
except ImportError:
  _canUse3D = False

from rdkit import Chem
from rdkit.Chem import rdchem, rdChemReactions
from rdkit.Chem import Draw
from rdkit.Chem.Draw import rdMolDraw2D
from rdkit.six import BytesIO, StringIO
import copy
import os
import json
import uuid
import warnings
import numpy
try:
  import Image
except ImportError:
  from PIL import Image

from IPython.display import SVG

molSize = (450, 150)
highlightSubstructs = True
kekulizeStructures = True
highlightByReactant = False
ipython_useSVG = False
ipython_3d = False
molSize_3d = (400, 400)
drawing_type_3d = 'stick'  # default drawing type for 3d structures
bgcolor_3d = '0xeeeeee'
# expose RDLogs to Python StdErr so they are shown
#  in the IPythonConsole not the server logs.
Chem.WrapLogs()


def addMolToView(mol, view, confId=-1, drawAs=None):
  if mol.GetNumAtoms() >= 999 or drawAs == 'cartoon':
    # py3DMol is happier with TER and MASTER records present
    pdb = Chem.MolToPDBBlock(mol, flavor=0x20 | 0x10)
    view.addModel(pdb, 'pdb')
  else:
    # py3Dmol does not currently support v3k mol files, so
    # we can only provide those with "smaller" molecules
    mb = Chem.MolToMolBlock(mol, confId=confId)
    view.addModel(mb, 'sdf')
  if drawAs is None:
    drawAs = drawing_type_3d
  view.setStyle({drawAs: {}})


def drawMol3D(m, view=None, confId=-1, drawAs=None, bgColor=None, size=None):
  if bgColor is None:
    bgColor = bgcolor_3d
  if size is None:
    size = molSize_3d
  if view is None:
    view = py3Dmol.view(width=size[0], height=size[1])
  view.removeAllModels()
  try:
    iter(m)
  except TypeError:
    addMolToView(m, view, confId, drawAs)
  else:
    ms = m
    for m in ms:
      addMolToView(m, view, confId, drawAs)

  view.setBackgroundColor(bgColor)
  view.zoomTo()
  return view.show()


def _toJSON(mol):
  """For IPython notebook, renders 3D webGL objects."""
  if not ipython_3d or not mol.GetNumConformers():
    return None
  conf = mol.GetConformer()
  if not conf.Is3D():
    return None
  return drawMol3D(mol).data


def _toPNG(mol):
  if hasattr(mol, '__sssAtoms'):
    highlightAtoms = mol.__sssAtoms
  else:
    highlightAtoms = []
  kekulize = kekulizeStructures
  return Draw._moltoimg(mol, molSize, highlightAtoms, "", returnPNG=True, kekulize=kekulize)


def _toSVG(mol):
  if not ipython_useSVG:
    return None
  if hasattr(mol, '__sssAtoms'):
    highlightAtoms = mol.__sssAtoms
  else:
    highlightAtoms = []
  kekulize = kekulizeStructures
  return Draw._moltoSVG(mol, molSize, highlightAtoms, "", kekulize)


def _toReactionPNG(rxn):
  rc = copy.deepcopy(rxn)
  img = Draw.ReactionToImage(rc, subImgSize=(int(molSize[0] / 3), molSize[1]),
                             highlightByReactant=highlightByReactant)
  bio = BytesIO()
  img.save(bio, format='PNG')
  return bio.getvalue()


def _toReactionSVG(rxn):
  if not ipython_useSVG:
    return None
  rc = copy.deepcopy(rxn)
  return Draw.ReactionToImage(rc, subImgSize=(int(molSize[0] / 3), molSize[1]), useSVG=True,
                              highlightByReactant=highlightByReactant)


def _GetSubstructMatch(mol, query, **kwargs):
  res = mol.__GetSubstructMatch(query, **kwargs)
  if highlightSubstructs:
    mol.__sssAtoms = list(res)
  else:
    mol.__sssAtoms = []
  return res


_GetSubstructMatch.__doc__ = rdchem.Mol.GetSubstructMatch.__doc__


def _GetSubstructMatches(mol, query, **kwargs):
  res = mol.__GetSubstructMatches(query, **kwargs)
  mol.__sssAtoms = []
  if highlightSubstructs:
    for entry in res:
      mol.__sssAtoms.extend(list(entry))
  return res


_GetSubstructMatches.__doc__ = rdchem.Mol.GetSubstructMatches.__doc__


# code for displaying PIL images directly,
def display_pil_image(img):
  """displayhook function for PIL Images, rendered as PNG"""
  bio = BytesIO()
  img.save(bio, format='PNG')
  return bio.getvalue()


_MolsToGridImageSaved = None


def ShowMols(mols, maxMols=50, **kwargs):
  global _MolsToGridImageSaved
  if 'useSVG' not in kwargs:
    kwargs['useSVG'] = ipython_useSVG
  if _MolsToGridImageSaved is not None:
    fn = _MolsToGridImageSaved
  else:
    fn = Draw.MolsToGridImage
  if len(mols) > maxMols:
    warnings.warn(
      "Truncating the list of molecules to be displayed to %d. Change the maxMols value to display more."
      % (maxMols))
    mols = mols[:maxMols]
    for prop in ('legends', 'highlightAtoms', 'highlightBonds'):
      if prop in kwargs:
        kwargs[prop] = kwargs[prop][:maxMols]

  res = fn(mols, **kwargs)
  if kwargs['useSVG']:
    return SVG(res)
  else:
    return res


ShowMols.__doc__ = Draw.MolsToGridImage.__doc__


def _DrawBit(fn, *args, **kwargs):
  if 'useSVG' not in kwargs:
    kwargs['useSVG'] = ipython_useSVG
  res = fn(*args, **kwargs)
  if kwargs['useSVG']:
    return SVG(res)
  else:
    sio = BytesIO(res)
    return Image.open(sio)


def _DrawBits(fn, *args, **kwargs):
  if 'useSVG' not in kwargs:
    kwargs['useSVG'] = ipython_useSVG
  res = fn(*args, **kwargs)
  if kwargs['useSVG']:
    return SVG(res)
  else:
    sio = BytesIO(res)
    return Image.open(sio)


_DrawMorganBitSaved = None
def DrawMorganBit(mol, bitId, bitInfo, **kwargs):
  global _DrawMorganBitSaved
  if _DrawMorganBitSaved is not None:
    fn = _DrawMorganBitSaved
  else:
    fn = Draw.DrawMorganBit
  return _DrawBit(fn, mol, bitId, bitInfo, **kwargs)
DrawMorganBit.__doc__ = Draw.DrawMorganBit.__doc__

_DrawMorganBitsSaved = None
def DrawMorganBits(*args, **kwargs):
  global _DrawMorganBitsSaved
  if _DrawMorganBitsSaved is not None:
    fn = _DrawMorganBitsSaved
  else:
    fn = Draw.DrawMorganBits
  return _DrawBit(fn, *args, **kwargs)
DrawMorganBits.__doc__ = Draw.DrawMorganBits.__doc__

_DrawRDKitBitSaved = None
def DrawRDKitBit(mol, bitId, bitInfo, **kwargs):
  global _DrawRDKitBitSaved
  if _DrawRDKitBitSaved is not None:
    fn = _DrawRDKitBitSaved
  else:
    fn = Draw.DrawRDKitBit
  return _DrawBit(fn, mol, bitId, bitInfo, **kwargs)
DrawRDKitBit.__doc__ = Draw.DrawRDKitBit.__doc__

_DrawRDKitBitsSaved = None
def DrawRDKitBits(*args, **kwargs):
  global _DrawRDKitBitsSaved
  if _DrawRDKitBitsSaved is not None:
    fn = _DrawRDKitBitsSaved
  else:
    fn = Draw.DrawRDKitBits
  return _DrawBit(fn, *args, **kwargs)
DrawRDKitBits.__doc__ = Draw.DrawRDKitBits.__doc__

_rendererInstalled = False


def InstallIPythonRenderer():
  global _MolsToGridImageSaved, _DrawRDKitBitSaved, _DrawRDKitBitsSaved, _DrawMorganBitSaved, _DrawMorganBitsSaved
  global _rendererInstalled
  if _rendererInstalled:
    return
  rdchem.Mol._repr_png_ = _toPNG
  rdchem.Mol._repr_svg_ = _toSVG
  if _canUse3D:
    rdchem.Mol._repr_html_ = _toJSON
  rdChemReactions.ChemicalReaction._repr_png_ = _toReactionPNG
  rdChemReactions.ChemicalReaction._repr_svg_ = _toReactionSVG
  if not hasattr(rdchem.Mol, '__GetSubstructMatch'):
    rdchem.Mol.__GetSubstructMatch = rdchem.Mol.GetSubstructMatch
  rdchem.Mol.GetSubstructMatch = _GetSubstructMatch
  if not hasattr(rdchem.Mol, '__GetSubstructMatches'):
    rdchem.Mol.__GetSubstructMatches = rdchem.Mol.GetSubstructMatches
  rdchem.Mol.GetSubstructMatches = _GetSubstructMatches
  Image.Image._repr_png_ = display_pil_image
  _MolsToGridImageSaved = Draw.MolsToGridImage
  Draw.MolsToGridImage = ShowMols
  _DrawRDKitBitSaved = Draw.DrawRDKitBit
  Draw.DrawRDKitBit = DrawRDKitBit
  _DrawRDKitBitsSaved = Draw.DrawRDKitBits
  Draw.DrawRDKitBits = DrawRDKitBits
  _DrawMorganBitSaved = Draw.DrawMorganBit
  Draw.DrawMorganBit = DrawMorganBit
  _DrawMorganBitsSaved = Draw.DrawMorganBits
  Draw.DrawMorganBits = DrawMorganBits
  rdchem.Mol.__DebugMol = rdchem.Mol.Debug
  rdchem.Mol.Debug = lambda self, useStdout=False: self.__DebugMol(useStdout=useStdout)
  _rendererInstalled = True


InstallIPythonRenderer()


def UninstallIPythonRenderer():
  global _MolsToGridImageSaved, _DrawRDKitBitSaved, _DrawMorganBitSaved, _DrawMorganBitsSaved
  global _rendererInstalled
  if not _rendererInstalled:
    return
  del rdchem.Mol._repr_svg_
  del rdchem.Mol._repr_png_
  if _canUse3D:
    del rdchem.Mol._repr_html_
  del rdChemReactions.ChemicalReaction._repr_png_
  if hasattr(rdchem.Mol, '__GetSubstructMatch'):
    rdchem.Mol.GetSubstructMatch = rdchem.Mol.__GetSubstructMatch
    del rdchem.Mol.__GetSubstructMatch
  if hasattr(rdchem.Mol, '__GetSubstructMatches'):
    rdchem.Mol.GetSubstructMatches = rdchem.Mol.__GetSubstructMatches
    del rdchem.Mol.__GetSubstructMatches
  del Image.Image._repr_png_
  if _MolsToGridImageSaved is not None:
    Draw.MolsToGridImage = _MolsToGridImageSaved
  if _DrawRDKitBitSaved is not None:
    Draw.DrawRDKitBit = _DrawRDKitBitSaved
  if _DrawRDKitBitsSaved is not None:
    Draw.DrawRDKitBits = _DrawRDKitBitsSaved
  if _DrawMorganBitSaved is not None:
    Draw.DrawMorganBit = _DrawMorganBitSaved
  if _DrawMorganBitsSaved is not None:
    Draw.DrawMorganBits = _DrawMorganBitsSaved
  if hasattr(rdchem.Mol, '__DebugMol'):
    rdchem.Mol.Debug = rdchem.Mol.__DebugMol
    del rdchem.Mol.__DebugMol
  _rendererInstalled = False
