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# Created by Sereina Riniker, Aug 2013
""" unit testing code for molecule drawing
"""

import sys
import unittest
import os
from rdkit import Chem
from rdkit.RDLogger import logger
import platform
try:
  import matplotlib
  if platform.system() == "Linux":
    if not os.environ.get("DISPLAY", None):
      # Force matplotlib to not use any Xwindows backend.
      print("Forcing use of Agg renderer", file=sys.stderr)
      matplotlib.use('Agg')
except ImportError:
  matplotlib = None

from rdkit.Chem import Draw
from rdkit.Chem.Draw import SimilarityMaps as sm
try:
  from rdkit.Chem.Draw.mplCanvas import Canvas
except RuntimeError:
  Canvas = None
except ImportError:
  Canvas = None

logger = logger()


class TestCase(unittest.TestCase):

  def setUp(self):
    self.mol1 = Chem.MolFromSmiles('c1ccccc1')
    self.mol2 = Chem.MolFromSmiles('c1ccncc1')

  @unittest.skipUnless(Canvas, 'Matplotlib required')
  def testSimilarityMap(self):
    # Morgan2 BV
    refWeights = [0.5, 0.5, 0.5, -0.5, 0.5, 0.5]
    weights = sm.GetAtomicWeightsForFingerprint(
      self.mol1, self.mol2, lambda m, i: sm.GetMorganFingerprint(m, i, radius=2, fpType='bv'))
    for w, r in zip(weights, refWeights):
      self.assertEqual(w, r)

    _, maxWeight = sm.GetSimilarityMapForFingerprint(
      self.mol1, self.mol2, lambda m, i: sm.GetMorganFingerprint(m, i, radius=2, fpType='bv'))
    self.assertEqual(maxWeight, 0.5)

    weights, maxWeight = sm.GetStandardizedWeights(weights)
    self.assertEqual(maxWeight, 0.5)
    refWeights = [1.0, 1.0, 1.0, -1.0, 1.0, 1.0]
    for w, r in zip(weights, refWeights):
      self.assertEqual(w, r)

    weights = sm.GetAtomicWeightsForFingerprint(
      self.mol1, self.mol2, lambda m, i: sm.GetMorganFingerprint(m, i, fpType='count'))
    self.assertTrue(weights[3] < 0)
    weights = sm.GetAtomicWeightsForFingerprint(
      self.mol1,
      self.mol2, lambda m, i: sm.GetMorganFingerprint(m, i, fpType='bv', useFeatures=True))
    self.assertTrue(weights[3] < 0)

    # hashed AP BV
    refWeights = [0.09523, 0.17366, 0.17366, -0.23809, 0.17366, 0.17366]
    weights = sm.GetAtomicWeightsForFingerprint(
      self.mol1, self.mol2, lambda m, i: sm.GetAPFingerprint(m, i, fpType='bv', nBits=1024))
    for w, r in zip(weights, refWeights):
      self.assertAlmostEqual(w, r, 4)

    weights = sm.GetAtomicWeightsForFingerprint(
      self.mol1, self.mol2, lambda m, i: sm.GetAPFingerprint(m, i, fpType='normal'))
    self.assertTrue(weights[3] < 0)
    weights = sm.GetAtomicWeightsForFingerprint(
      self.mol1, self.mol2, lambda m, i: sm.GetAPFingerprint(m, i, fpType='hashed'))
    self.assertTrue(weights[3] < 0)

    # hashed TT BV
    refWeights = [0.5, 0.5, -0.16666, -0.5, -0.16666, 0.5]
    weights = sm.GetAtomicWeightsForFingerprint(
      self.mol1,
      self.mol2, lambda m, i: sm.GetTTFingerprint(m, i, fpType='bv', nBits=1024, nBitsPerEntry=1))
    for w, r in zip(weights, refWeights):
      self.assertAlmostEqual(w, r, 4)

    weights = sm.GetAtomicWeightsForFingerprint(
      self.mol1, self.mol2, lambda m, i: sm.GetTTFingerprint(m, i, fpType='normal'))
    self.assertTrue(weights[3] < 0)
    weights = sm.GetAtomicWeightsForFingerprint(
      self.mol1, self.mol2, lambda m, i: sm.GetTTFingerprint(m, i, fpType='hashed'))
    self.assertTrue(weights[3] < 0)

    # RDK fingerprint BV
    refWeights = [0.42105, 0.42105, 0.42105, -0.32895, 0.42105, 0.42105]
    weights = sm.GetAtomicWeightsForFingerprint(
      self.mol1, self.mol2, lambda m, i: sm.GetRDKFingerprint(m, i, nBits=1024, nBitsPerHash=1))
    for w, r in zip(weights, refWeights):
      self.assertAlmostEqual(w, r, 4)

  @unittest.skipUnless(Canvas, 'Matplotlib required')
  def testSimilarityMapKWArgs(self):
    # Morgan2 BV
    m1 = Chem.MolFromSmiles('CC[C@](F)(Cl)c1ccccc1')
    m2 = Chem.MolFromSmiles('CC[C@@](F)(Cl)c1ccccc1')
    weights = sm.GetAtomicWeightsForFingerprint(
      m1, m2, lambda m, i: sm.GetAPFingerprint(m, atomId=i, includeChirality=False))
    for w in weights:
      self.assertAlmostEqual(w, 0.100, 4)
    weights = sm.GetAtomicWeightsForFingerprint(
      m1, m2, lambda m, i: sm.GetAPFingerprint(m, atomId=i, includeChirality=True))
    for i, w in enumerate(weights):
      if i != 2:
        self.assertAlmostEqual(w, 0.098, 3)
      else:
        self.assertAlmostEqual(w, -0.082, 3)

    weights = sm.GetAtomicWeightsForFingerprint(
      m1, m2, lambda m, i: sm.GetTTFingerprint(m, atomId=i, includeChirality=False))
    for w in weights:
      self.assertTrue(w > 0.0)
    weights = sm.GetAtomicWeightsForFingerprint(
      m1, m2, lambda m, i: sm.GetTTFingerprint(m, atomId=i, includeChirality=True))
    for i, w in enumerate(weights):
      if i > 4:
        self.assertTrue(w > 0.0)
      else:
        self.assertTrue(w < 0.0)

    weights = sm.GetAtomicWeightsForFingerprint(
      m1, m2, lambda m, i: sm.GetMorganFingerprint(m, radius=1, atomId=i, useChirality=False))
    weights2 = sm.GetAtomicWeightsForFingerprint(
      m1, m2, lambda m, i: sm.GetMorganFingerprint(m, radius=1, atomId=i, useChirality=True))
    # testing explicit values here seems silly, just check that the contribution of the
    # chiral center drops:
    self.assertTrue(weights[2] > weights2[2])

  def testSimilarityMapsMolDraw2D(self):
    # nothing really sensible to test here, just make sure things run
    mol = Chem.MolFromSmiles('COc1cccc2cc(C(=O)NCCCCN3CCN(c4cccc5nccnc54)CC3)oc21')
    refmol = Chem.MolFromSmiles('CCCN(CCCCN1CCN(c2ccccc2OC)CC1)Cc1ccc2ccccc2c1')
    d = Draw.MolDraw2DSVG(400, 400)
    d.ClearDrawing()
    _, maxWeight = sm.GetSimilarityMapForFingerprint(
      refmol, mol, lambda m, i: sm.GetMorganFingerprint(m, i, radius=2, fpType='bv'), draw2d=d)
    d.FinishDrawing()
    with open('similarityMap1_out.svg', 'w+') as outf:
      outf.write(d.GetDrawingText())


if __name__ == '__main__':
  try:
    import matplotlib
    from rdkit.Chem.Draw.mplCanvas import Canvas
  except ImportError:
    pass
  except RuntimeError:  # happens with GTK can't initialize
    pass
  else:
    unittest.main()
