コード例 #1
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 def test_HydrogenRotatorBondSelector_select_all(self):
     """
      test HydrogenRotator select: all bonds
     """
     HRSel = HydrogenRotatorBondSelector()
     ats = self.mol.allAtoms
     bnds = ats.bonds[0]
     resultBnds = HRSel.select(bnds)
     #print 'all_hydrogenrotators:len(resultBnds)=', len(resultBnds)
     self.assertEqual(len(resultBnds) , 18)
コード例 #2
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 def test_HydrogenRotatorBondSelector_select_some(self):
     """
      test HydrogenRotator select: some bonds
     """
     HRSel = HydrogenRotatorBondSelector()
     ats = self.mol.chains.residues[:8].atoms
     bnds = ats.bonds[0]
     resultBnds = HRSel.select(bnds)
     #print 'some_hydrogenrotators:len(resultBnds)=', len(resultBnds)
     self.assertEqual(len(resultBnds) , 4)
コード例 #3
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 def test_HydrogenRotatorBondSelector_select_none(self):
     """
      test HydrogenRotator select: no bonds
     """
     HRSel = HydrogenRotatorBondSelector()
     ats = self.mol.allAtoms[2:6]
     bnds = ats.bonds[0]
     resultBnds = HRSel.select(bnds)
     #print 'no_hydrogenrotators:len(resultBnds)=', len(resultBnds)
     self.assertEqual(len(resultBnds) , 0)
コード例 #4
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 def test_HydrogenRotatorBondSelector_select_all(self):
     """
      test HydrogenRotator select: all bonds
     """
     HRSel = HydrogenRotatorBondSelector()
     ats = self.mol.allAtoms
     bnds = ats.bonds[0]
     resultBnds = HRSel.select(bnds)
     #print 'all_hydrogenrotators:len(resultBnds)=', len(resultBnds)
     self.assertEqual(len(resultBnds), 18)
コード例 #5
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 def test_HydrogenRotatorBondSelector_select_some(self):
     """
      test HydrogenRotator select: some bonds
     """
     HRSel = HydrogenRotatorBondSelector()
     ats = self.mol.chains.residues[:8].atoms
     bnds = ats.bonds[0]
     resultBnds = HRSel.select(bnds)
     #print 'some_hydrogenrotators:len(resultBnds)=', len(resultBnds)
     self.assertEqual(len(resultBnds), 4)
コード例 #6
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 def test_HydrogenRotatorBondSelector_select_none(self):
     """
      test HydrogenRotator select: no bonds
     """
     HRSel = HydrogenRotatorBondSelector()
     ats = self.mol.allAtoms[2:6]
     bnds = ats.bonds[0]
     resultBnds = HRSel.select(bnds)
     #print 'no_hydrogenrotators:len(resultBnds)=', len(resultBnds)
     self.assertEqual(len(resultBnds), 0)