from rdkit import DataStructs
from rdkit import RDConfig
import unittest
from rdkit.six.moves import cPickle as pickle
import random
import numpy


def feq(a, b, tol=1e-4):
  return abs(a - b) < tol


class TestCase(unittest.TestCase):

  def setUp(self):
    pass

  def test0FromList(self):
    bv1 = DataStructs.SparseBitVect(1000)
    bv2 = DataStructs.SparseBitVect(1000)
    obits = range(0, 1000, 3)

    for bit in obits:
      bv1.SetBit(bit)

    bv2.SetBitsFromList(obits)

    for i in range(1000):
      assert bv1.GetBit(i) == bv2.GetBit(i)

    self.assertTrue(bv1 == bv2)
    bv2.SetBit(1)
    self.assertTrue(bv1 != bv2)
    bv2.UnSetBit(1)
    self.assertTrue(bv1 == bv2)

    bv2.UnSetBitsFromList(obits)
    for i in range(1000):
      assert bv2.GetBit(i) == 0

    bv1 = DataStructs.ExplicitBitVect(1000)
    bv2 = DataStructs.ExplicitBitVect(1000)
    obits = range(0, 1000, 3)

    for bit in obits:
      bv1.SetBit(bit)

    bv2.SetBitsFromList(obits)

    for i in range(1000):
      assert bv1.GetBit(i) == bv2.GetBit(i)

    bv2.UnSetBitsFromList(obits)
    for i in range(1000):
      assert bv2.GetBit(i) == 0

  def test01BVWithAllOnes(self):
    bv1 = DataStructs.ExplicitBitVect(10, True)
    for i in range(10):
      assert bv1.GetBit(i) == 1

  def test1SparsePickle(self):
    nbits = 10000
    bv1 = DataStructs.SparseBitVect(nbits)
    for i in range(1000):
      x = random.randrange(0, nbits)
      bv1.SetBit(x)

    pkl = pickle.dumps(bv1, 1)
    bv2 = pickle.loads(pkl)
    for i in range(nbits):
      assert bv1[i] == bv2[i]

  def test2ExplicitPickle(self):
    nbits = 10000
    bv1 = DataStructs.ExplicitBitVect(nbits)
    for i in range(1000):
      x = random.randrange(0, nbits)
      bv1.SetBit(x)

    pkl = pickle.dumps(bv1, 1)
    bv2 = pickle.loads(pkl)
    for i in range(nbits):
      assert bv1[i] == bv2[i]

  def test3Bounds(self):
    nbits = 10
    bv1 = DataStructs.ExplicitBitVect(nbits)
    bv1[0]
    with self.assertRaisesRegexp(IndexError, ""):
      bv1[11]

  def test4OnBitsInCommon(self):
    sz = 100
    bv1 = DataStructs.ExplicitBitVect(sz)
    bv2 = DataStructs.ExplicitBitVect(sz)
    for i in range(0, sz, 2):
      bv1.SetBit(i)
      if i < 3 * sz / 4:
        bv2.SetBit(i)
    self.assertTrue(DataStructs.AllProbeBitsMatch(bv1, bv1.ToBinary()))
    self.assertTrue(DataStructs.AllProbeBitsMatch(bv2, bv1.ToBinary()))
    self.assertFalse(DataStructs.AllProbeBitsMatch(bv1, bv2.ToBinary()))
    self.assertTrue(DataStructs.AllProbeBitsMatch(bv2, bv2.ToBinary()))

  def test5FromBitString(self):
    s1 = '1010'
    bv = DataStructs.CreateFromBitString(s1)
    self.assertTrue(len(bv) == 4)
    self.assertTrue(list(bv.GetOnBits()) == [0, 2])

  def test6BulkOps(self):
    nbits = 10000
    bvs = []
    for bvi in range(10):
      bv = DataStructs.ExplicitBitVect(nbits)
      for j in range(nbits):
        x = random.randrange(0, nbits)
        bv.SetBit(x)
      bvs.append(bv)
    sims = DataStructs.BulkTanimotoSimilarity(bvs[0], bvs)
    for i in range(len(bvs)):
      sim = DataStructs.TanimotoSimilarity(bvs[0], bvs[i])
      self.assertTrue(feq(sim, sims[i]))

    sims = DataStructs.BulkDiceSimilarity(bvs[0], bvs)
    for i in range(len(bvs)):
      sim = DataStructs.DiceSimilarity(bvs[0], bvs[i])
      self.assertTrue(feq(sim, sims[i]))

    sims = DataStructs.BulkAllBitSimilarity(bvs[0], bvs)
    for i in range(len(bvs)):
      sim = DataStructs.AllBitSimilarity(bvs[0], bvs[i])
      self.assertTrue(feq(sim, sims[i]))

    sims = DataStructs.BulkOnBitSimilarity(bvs[0], bvs)
    for i in range(len(bvs)):
      sim = DataStructs.OnBitSimilarity(bvs[0], bvs[i])
      self.assertTrue(feq(sim, sims[i]))

    sims = DataStructs.BulkRogotGoldbergSimilarity(bvs[0], bvs)
    for i in range(len(bvs)):
      sim = DataStructs.RogotGoldbergSimilarity(bvs[0], bvs[i])
      self.assertTrue(feq(sim, sims[i]))

    sims = DataStructs.BulkTverskySimilarity(bvs[0], bvs, 1, 1)
    for i in range(len(bvs)):
      sim = DataStructs.TverskySimilarity(bvs[0], bvs[i], 1, 1)
      self.assertTrue(feq(sim, sims[i]))
      sim = DataStructs.TanimotoSimilarity(bvs[0], bvs[i])
      self.assertTrue(feq(sim, sims[i]))

    sims = DataStructs.BulkTverskySimilarity(bvs[0], bvs, .5, .5)
    for i in range(len(bvs)):
      sim = DataStructs.TverskySimilarity(bvs[0], bvs[i], .5, .5)
      self.assertTrue(feq(sim, sims[i]))
      sim = DataStructs.DiceSimilarity(bvs[0], bvs[i])
      self.assertTrue(feq(sim, sims[i]))

  def test7FPS(self):
    bv = DataStructs.ExplicitBitVect(32)
    bv.SetBit(0)
    bv.SetBit(1)
    bv.SetBit(17)
    bv.SetBit(23)
    bv.SetBit(31)

    self.assertEqual(DataStructs.BitVectToFPSText(bv), "03008280")
    bv2 = DataStructs.CreateFromFPSText("03008280")
    self.assertEqual(bv, bv2)

    self.assertRaises(ValueError, lambda: DataStructs.CreateFromFPSText("030082801"))

    bv2 = DataStructs.CreateFromFPSText("")
    self.assertEqual(bv2.GetNumBits(), 0)

  def test8BinText(self):
    bv = DataStructs.ExplicitBitVect(32)
    bv.SetBit(0)
    bv.SetBit(1)
    bv.SetBit(17)
    bv.SetBit(23)
    bv.SetBit(31)

    bv2 = DataStructs.CreateFromBinaryText(DataStructs.BitVectToBinaryText(bv))
    self.assertEqual(bv, bv2)

    bv2 = DataStructs.CreateFromBinaryText("")
    self.assertEqual(bv2.GetNumBits(), 0)

  def test9ToNumpy(self):
    import numpy
    bv = DataStructs.ExplicitBitVect(32)
    bv.SetBit(0)
    bv.SetBit(1)
    bv.SetBit(17)
    bv.SetBit(23)
    bv.SetBit(31)
    arr = numpy.zeros((3, ), 'i')
    DataStructs.ConvertToNumpyArray(bv, arr)
    for i in range(bv.GetNumBits()):
      self.assertEqual(bv[i], arr[i])

  def test10BulkOps2(self):
    nbits = 10000
    bvs = []
    for bvi in range(10):
      bv = DataStructs.ExplicitBitVect(nbits)
      for j in range(nbits):
        x = random.randrange(0, nbits)
        bv.SetBit(x)
      bvs.append(bv)
    bvs = tuple(bvs)
    sims = DataStructs.BulkTanimotoSimilarity(bvs[0], bvs)
    for i in range(len(bvs)):
      sim = DataStructs.TanimotoSimilarity(bvs[0], bvs[i])
      self.assertTrue(feq(sim, sims[i]))

    sims = DataStructs.BulkDiceSimilarity(bvs[0], bvs)
    for i in range(len(bvs)):
      sim = DataStructs.DiceSimilarity(bvs[0], bvs[i])
      self.assertTrue(feq(sim, sims[i]))

    sims = DataStructs.BulkAllBitSimilarity(bvs[0], bvs)
    for i in range(len(bvs)):
      sim = DataStructs.AllBitSimilarity(bvs[0], bvs[i])
      self.assertTrue(feq(sim, sims[i]))

    sims = DataStructs.BulkOnBitSimilarity(bvs[0], bvs)
    for i in range(len(bvs)):
      sim = DataStructs.OnBitSimilarity(bvs[0], bvs[i])
      self.assertTrue(feq(sim, sims[i]))

    sims = DataStructs.BulkRogotGoldbergSimilarity(bvs[0], bvs)
    for i in range(len(bvs)):
      sim = DataStructs.RogotGoldbergSimilarity(bvs[0], bvs[i])
      self.assertTrue(feq(sim, sims[i]))

    sims = DataStructs.BulkTverskySimilarity(bvs[0], bvs, 1, 1)
    for i in range(len(bvs)):
      sim = DataStructs.TverskySimilarity(bvs[0], bvs[i], 1, 1)
      self.assertTrue(feq(sim, sims[i]))
      sim = DataStructs.TanimotoSimilarity(bvs[0], bvs[i])
      self.assertTrue(feq(sim, sims[i]))

    sims = DataStructs.BulkTverskySimilarity(bvs[0], bvs, .5, .5)
    for i in range(len(bvs)):
      sim = DataStructs.TverskySimilarity(bvs[0], bvs[i], .5, .5)
      self.assertTrue(feq(sim, sims[i]))
      sim = DataStructs.DiceSimilarity(bvs[0], bvs[i])
      self.assertTrue(feq(sim, sims[i]))

  def test10BulkOps3(self):
    nbits = 10000
    bvs = numpy.empty((10, ), DataStructs.ExplicitBitVect)
    for bvi in range(10):
      bv = DataStructs.ExplicitBitVect(nbits)
      for j in range(nbits):
        x = random.randrange(0, nbits)
        bv.SetBit(x)
      bvs[bvi] = bv
    sims = DataStructs.BulkTanimotoSimilarity(bvs[0], bvs)
    for i in range(len(bvs)):
      sim = DataStructs.TanimotoSimilarity(bvs[0], bvs[i])
      self.assertTrue(feq(sim, sims[i]))

    sims = DataStructs.BulkDiceSimilarity(bvs[0], bvs)
    for i in range(len(bvs)):
      sim = DataStructs.DiceSimilarity(bvs[0], bvs[i])
      self.assertTrue(feq(sim, sims[i]))

    sims = DataStructs.BulkAllBitSimilarity(bvs[0], bvs)
    for i in range(len(bvs)):
      sim = DataStructs.AllBitSimilarity(bvs[0], bvs[i])
      self.assertTrue(feq(sim, sims[i]))

    sims = DataStructs.BulkOnBitSimilarity(bvs[0], bvs)
    for i in range(len(bvs)):
      sim = DataStructs.OnBitSimilarity(bvs[0], bvs[i])
      self.assertTrue(feq(sim, sims[i]))

    sims = DataStructs.BulkRogotGoldbergSimilarity(bvs[0], bvs)
    for i in range(len(bvs)):
      sim = DataStructs.RogotGoldbergSimilarity(bvs[0], bvs[i])
      self.assertTrue(feq(sim, sims[i]))

    sims = DataStructs.BulkTverskySimilarity(bvs[0], bvs, 1, 1)
    for i in range(len(bvs)):
      sim = DataStructs.TverskySimilarity(bvs[0], bvs[i], 1, 1)
      self.assertTrue(feq(sim, sims[i]))
      sim = DataStructs.TanimotoSimilarity(bvs[0], bvs[i])
      self.assertTrue(feq(sim, sims[i]))

    sims = DataStructs.BulkTverskySimilarity(bvs[0], bvs, .5, .5)
    for i in range(len(bvs)):
      sim = DataStructs.TverskySimilarity(bvs[0], bvs[i], .5, .5)
      self.assertTrue(feq(sim, sims[i]))
      sim = DataStructs.DiceSimilarity(bvs[0], bvs[i])
      self.assertTrue(feq(sim, sims[i]))


if __name__ == '__main__':
  unittest.main()
