# Copyright (C) 2001 greg Landrum and Rational Discovery LLC
"""basic unit testing code for the substructure matching

"""
import os
import sys
import unittest

import RDConfig


class TestCase(unittest.TestCase):

  def setUp(self):
    #print '\n%s: '%self.shortDescription(),
    # decipher the name of the executable
    if (sys.platform == 'win32'):
      exe = 'SubstructTest2___Win32_Debug/SubstructTest2.exe'
    else:
      exe = 'test2'
    # update to use the full path
    self.basePath = '%s/Code/GraphMol/Substruct' % (RDConfig.RDBaseDir)
    self.exe = '%s/%s' % (self.basePath, exe)

    self.passStr = 'Got a match: \n'
    self.failStr = 'No match\n'

  def testAtomListPass(self):
    """ testing atom list matches which should pass """
    smis = [
      'C1=CC=CC=C1',
      'C1C=CC=CC=1',
      'N1=CC=CC=C1',
      'C1=NC=CC=C1',
      'C1=CN=CC=C1',
      'C1=CC=NC=C1',
      'C1=CC=CN=C1',
      'C1=CC=CC=N1',
      'P1=CC=CC=C1',
      'C1=PC=CC=C1',
      'C1=CP=CC=C1',
      'C1=CC=PC=C1',
      'C1=CC=CP=C1',
      'C1=CC=CC=P1',
      'C1=C(C)C=CC=C1',
      'C1C=C(CC)C=C(C)C=1',
    ]
    cdxFile = '%s/list-query.cdxml' % (self.basePath)
    for smi in smis:
      p = os.popen('%s %s "%s"' % (self.exe, cdxFile, smi), 'r')
      l = p.read()
      assert l.find(self.passStr) != -1, 'no match for (%s): %s' % (smi, l)

  def testAtomListFail(self):
    """ testing atom list matches which should fail """
    smis = [
      'C1CC=CC=C1',
      'c1ccccc1',
      'O1=CC=CC=C1',
      'C1=NC=CN=C1',
      'C1=CP=CO=C1',
    ]
    cdxFile = '%s/list-query.cdxml' % (self.basePath)
    for smi in smis:
      p = os.popen('%s %s "%s"' % (self.exe, cdxFile, smi), 'r')
      l = p.read()
      assert l.find(self.failStr) != -1, 'invalid match for (%s): %s' % (smi, l)

  def testBondListPass(self):
    """ testing bond list matches which should pass """
    smis = [
      'CCCC=C',
      'C=CCCC',
      'CC=CC=C',
      'C=CC=CC',
      'C1CCC=CC1',
      'C1CC=CC=C1'
      'C=CC=CCCCO',
      'CC=C(C=C)COC',
    ]
    cdxFile = '%s/bond-query.cdxml' % (self.basePath)
    for smi in smis:
      p = os.popen('%s %s "%s"' % (self.exe, cdxFile, smi), 'r')
      l = p.read()
      assert l.find(self.passStr) != -1, 'no match for (%s): %s' % (smi, l)

  def testBondListFail(self):
    """ testing bond list matches which should fail """
    smis = [
      'CCCCC',
      'C=COCC',
    ]
    cdxFile = '%s/bond-query.cdxml' % (self.basePath)
    for smi in smis:
      p = os.popen('%s %s "%s"' % (self.exe, cdxFile, smi), 'r')
      l = p.read()
      assert l.find(self.failStr) != -1, 'invalid match for (%s): %s' % (smi, l)


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