public void TestGetMaximumBondOrder_Order_Order_Unset()
{
Assert.AreEqual(BondOrder.Single,
BondManipulator.GetMaximumBondOrder(BondOrder.Single, BondOrder.Unset));
Assert.AreEqual(BondOrder.Single,
BondManipulator.GetMaximumBondOrder(BondOrder.Unset, BondOrder.Single));
}
public void TestCreateBondOrder_Double()
{
Assert.AreEqual(BondOrder.Single, BondManipulator.CreateBondOrder(1.0));
Assert.AreEqual(BondOrder.Double, BondManipulator.CreateBondOrder(2.0));
Assert.AreEqual(BondOrder.Triple, BondManipulator.CreateBondOrder(3.0));
Assert.AreEqual(BondOrder.Quadruple, BondManipulator.CreateBondOrder(4.0));
Assert.AreEqual(BondOrder.Quintuple, BondManipulator.CreateBondOrder(5.0));
Assert.AreEqual(BondOrder.Sextuple, BondManipulator.CreateBondOrder(6.0));
}
public void TestDestroyBondOrder_BondOrder()
{
Assert.AreEqual(1.0, BondManipulator.DestroyBondOrder(BondOrder.Single), 0.00001);
Assert.AreEqual(2.0, BondManipulator.DestroyBondOrder(BondOrder.Double), 0.00001);
Assert.AreEqual(3.0, BondManipulator.DestroyBondOrder(BondOrder.Triple), 0.00001);
Assert.AreEqual(4.0, BondManipulator.DestroyBondOrder(BondOrder.Quadruple), 0.00001);
Assert.AreEqual(5.0, BondManipulator.DestroyBondOrder(BondOrder.Quintuple), 0.00001);
Assert.AreEqual(6.0, BondManipulator.DestroyBondOrder(BondOrder.Sextuple), 0.00001);
}
public void TestDecreaseBondOrder_BondOrder()
{
Assert.AreEqual(BondOrder.Single, BondManipulator.DecreaseBondOrder(BondOrder.Single));
Assert.AreEqual(BondOrder.Single, BondManipulator.DecreaseBondOrder(BondOrder.Double));
Assert.AreEqual(BondOrder.Double, BondManipulator.DecreaseBondOrder(BondOrder.Triple));
Assert.AreEqual(BondOrder.Triple, BondManipulator.DecreaseBondOrder(BondOrder.Quadruple));
Assert.AreEqual(BondOrder.Quadruple, BondManipulator.DecreaseBondOrder(BondOrder.Quintuple));
Assert.AreEqual(BondOrder.Quintuple, BondManipulator.DecreaseBondOrder(BondOrder.Sextuple));
}
public void TestGetMaximumBondOrder_IBond_IBond_null()
{
IBond bond1 = new Bond();
bond1.Order = BondOrder.Unset;
IBond bond2 = new Bond();
bond2.Order = BondOrder.Double;
BondManipulator.GetMaximumBondOrder(null, bond2);
}
public void TestGetMaximumBondOrder_IBond_IBond_Unset()
{
IBond bond1 = new Bond();
bond1.Order = BondOrder.Unset;
IBond bond2 = new Bond();
bond2.Order = BondOrder.Double;
Assert.AreEqual(BondOrder.Double, BondManipulator.GetMaximumBondOrder(bond1, bond2));
}
public void TestGetMaximumBondOrder_IBond_IBond()
{
IBond bond1 = new Bond();
bond1.Order = BondOrder.Single;
IBond bond2 = new Bond();
bond2.Order = BondOrder.Quadruple;
Assert.AreEqual(BondOrder.Quadruple, BondManipulator.GetMaximumBondOrder(bond1, bond2));
}
public void TestGetAtomArray_IBond()
{
IAtom atom1 = new Atom(ChemicalElement.C);
IAtom atom2 = new Atom(ChemicalElement.C);
IBond bond = new Bond(atom1, atom2, BondOrder.Triple);
IAtom[] atoms = BondManipulator.GetAtomArray(bond);
Assert.AreEqual(2, atoms.Length);
Assert.AreEqual(atom1, atoms[0]);
Assert.AreEqual(atom2, atoms[1]);
}
public void TestGetMinimumBondOrder_HigherOrders()
{
List <IBond> bonds = new List <IBond>();
IBond bond = new Bond();
bond.Order = BondOrder.Quintuple;
bonds.Add(bond);
bond = new Bond();
bond.Order = BondOrder.Sextuple;
bonds.Add(bond);
Assert.AreEqual(BondOrder.Quintuple, BondManipulator.GetMinimumBondOrder(bonds));
}
public void TestGetMinimumBondOrder_Iterator()
{
List <IBond> bonds = new List <IBond>();
IBond bond = new Bond();
bond.Order = BondOrder.Double;
bonds.Add(bond);
bond = new Bond();
bond.Order = BondOrder.Quadruple;
bonds.Add(bond);
bond = new Bond();
bond.Order = BondOrder.Triple;
bonds.Add(bond);
Assert.AreEqual(BondOrder.Double, BondManipulator.GetMinimumBondOrder(bonds));
}
public void TestGetMaximumBondOrder_List()
{
List <IBond> bonds = new List <IBond>();
IBond bond = new Bond();
bond.Order = BondOrder.Single;
bonds.Add(bond);
bond = new Bond();
bond.Order = BondOrder.Quadruple;
bonds.Add(bond);
bond = new Bond();
bond.Order = BondOrder.Quadruple;
bonds.Add(bond);
Assert.AreEqual(BondOrder.Quadruple, BondManipulator.GetMaximumBondOrder(bonds));
}
public void TestGetSingleBondEquivalentSum_Iterator()
{
List <IBond> bonds = new List <IBond>();
IBond bond = new Bond();
bond.Order = BondOrder.Single;
bonds.Add(bond);
bond = new Bond();
bond.Order = BondOrder.Double;
bonds.Add(bond);
Assert.AreEqual(3, BondManipulator.GetSingleBondEquivalentSum(bonds));
bond = new Bond();
bond.Order = BondOrder.Quadruple;
bonds.Add(bond);
Assert.AreEqual(7, BondManipulator.GetSingleBondEquivalentSum(bonds));
}
public void TestDecreaseBondOrder_IBond()
{
IBond bond = new Bond();
bond.Order = BondOrder.Sextuple;
BondManipulator.DecreaseBondOrder(bond);
Assert.AreEqual(BondOrder.Quintuple, bond.Order);
BondManipulator.DecreaseBondOrder(bond);
Assert.AreEqual(BondOrder.Quadruple, bond.Order);
BondManipulator.DecreaseBondOrder(bond);
Assert.AreEqual(BondOrder.Triple, bond.Order);
BondManipulator.DecreaseBondOrder(bond);
Assert.AreEqual(BondOrder.Double, bond.Order);
BondManipulator.DecreaseBondOrder(bond);
Assert.AreEqual(BondOrder.Single, bond.Order);
BondManipulator.DecreaseBondOrder(bond);
Assert.AreEqual(BondOrder.Single, bond.Order);
}
public void TestIsLowerOrder_BondOrder_BondOrder()
{
Assert.IsFalse(BondManipulator.IsLowerOrder(BondOrder.Single, BondOrder.Single));
Assert.IsTrue(BondManipulator.IsLowerOrder(BondOrder.Single, BondOrder.Double));
Assert.IsTrue(BondManipulator.IsLowerOrder(BondOrder.Single, BondOrder.Triple));
Assert.IsTrue(BondManipulator.IsLowerOrder(BondOrder.Single, BondOrder.Quadruple));
Assert.IsTrue(BondManipulator.IsLowerOrder(BondOrder.Single, BondOrder.Quintuple));
Assert.IsTrue(BondManipulator.IsLowerOrder(BondOrder.Single, BondOrder.Sextuple));
Assert.IsFalse(BondManipulator.IsLowerOrder(BondOrder.Double, BondOrder.Single));
Assert.IsFalse(BondManipulator.IsLowerOrder(BondOrder.Double, BondOrder.Double));
Assert.IsTrue(BondManipulator.IsLowerOrder(BondOrder.Double, BondOrder.Triple));
Assert.IsTrue(BondManipulator.IsLowerOrder(BondOrder.Double, BondOrder.Quadruple));
Assert.IsTrue(BondManipulator.IsLowerOrder(BondOrder.Double, BondOrder.Quintuple));
Assert.IsTrue(BondManipulator.IsLowerOrder(BondOrder.Double, BondOrder.Sextuple));
Assert.IsFalse(BondManipulator.IsLowerOrder(BondOrder.Triple, BondOrder.Single));
Assert.IsFalse(BondManipulator.IsLowerOrder(BondOrder.Triple, BondOrder.Double));
Assert.IsFalse(BondManipulator.IsLowerOrder(BondOrder.Triple, BondOrder.Triple));
Assert.IsTrue(BondManipulator.IsLowerOrder(BondOrder.Triple, BondOrder.Quadruple));
Assert.IsTrue(BondManipulator.IsLowerOrder(BondOrder.Triple, BondOrder.Quintuple));
Assert.IsTrue(BondManipulator.IsLowerOrder(BondOrder.Triple, BondOrder.Sextuple));
Assert.IsFalse(BondManipulator.IsLowerOrder(BondOrder.Quadruple, BondOrder.Single));
Assert.IsFalse(BondManipulator.IsLowerOrder(BondOrder.Quadruple, BondOrder.Double));
Assert.IsFalse(BondManipulator.IsLowerOrder(BondOrder.Quadruple, BondOrder.Triple));
Assert.IsFalse(BondManipulator.IsLowerOrder(BondOrder.Quadruple, BondOrder.Quadruple));
Assert.IsTrue(BondManipulator.IsLowerOrder(BondOrder.Quadruple, BondOrder.Quintuple));
Assert.IsTrue(BondManipulator.IsLowerOrder(BondOrder.Quadruple, BondOrder.Sextuple));
Assert.IsFalse(BondManipulator.IsLowerOrder(BondOrder.Quintuple, BondOrder.Single));
Assert.IsFalse(BondManipulator.IsLowerOrder(BondOrder.Quintuple, BondOrder.Double));
Assert.IsFalse(BondManipulator.IsLowerOrder(BondOrder.Quintuple, BondOrder.Triple));
Assert.IsFalse(BondManipulator.IsLowerOrder(BondOrder.Quintuple, BondOrder.Quadruple));
Assert.IsFalse(BondManipulator.IsLowerOrder(BondOrder.Quintuple, BondOrder.Quintuple));
Assert.IsTrue(BondManipulator.IsLowerOrder(BondOrder.Quintuple, BondOrder.Sextuple));
Assert.IsFalse(BondManipulator.IsLowerOrder(BondOrder.Sextuple, BondOrder.Single));
Assert.IsFalse(BondManipulator.IsLowerOrder(BondOrder.Sextuple, BondOrder.Double));
Assert.IsFalse(BondManipulator.IsLowerOrder(BondOrder.Sextuple, BondOrder.Triple));
Assert.IsFalse(BondManipulator.IsLowerOrder(BondOrder.Sextuple, BondOrder.Quadruple));
Assert.IsFalse(BondManipulator.IsLowerOrder(BondOrder.Sextuple, BondOrder.Quintuple));
Assert.IsFalse(BondManipulator.IsLowerOrder(BondOrder.Sextuple, BondOrder.Sextuple));
}
public void TestGetMaximumBondOrder_Order_Order()
{
Assert.AreEqual(BondOrder.Quadruple,
BondManipulator.GetMaximumBondOrder(BondOrder.Single, BondOrder.Quadruple));
}
public void TestGetMaximumBondOrder_UnSet_Unset()
{
BondManipulator.GetMaximumBondOrder(BondOrder.Unset, BondOrder.Unset);
}