/**
* Returns the minimum bond order that this atom currently has in the context of this
* AtomContainer.
*
* @param atom The atom
* @return The minimum bond order that this atom currently has
*/
public Order getMinimumBondOrder(IAtom atom) {
IBond.Order min = IBond.Order.QUADRUPLE;
for (int i = 0; i < bondCount; i++) {
if (bonds[i].contains(atom) && bonds[i].getOrder().numeric() < min.numeric()) {
min = bonds[i].getOrder();
}
}
return min;
}
/**
* Returns the maximum bond order that this atom currently has in the context of this
* AtomContainer.
*
* @param atom The atom
* @return The maximum bond order that this atom currently has
*/
public Order getMaximumBondOrder(IAtom atom) {
IBond.Order max = IBond.Order.SINGLE;
for (int i = 0; i < bondCount; i++) {
if (bonds[i].contains(atom) && bonds[i].getOrder().numeric() > max.numeric()) {
max = bonds[i].getOrder();
}
}
return max;
}
/**
* Returns the sum of the bond orders for a given Atom.
*
* @param atom The atom
* @return The number of bond orders for this atom
* @deprecated Replaced by <code>AtomContainerManipulator#getBondOrderSum(IAtomContainer, IAtom)
* </code>
*/
public double getBondOrderSum(IAtom atom) {
double count = 0;
for (int i = 0; i < bondCount; i++) {
if (bonds[i].contains(atom)) {
IBond.Order order = bonds[i].getOrder();
if (order != null) {
count += order.numeric();
}
}
}
return count;
}
@Test
public void testAnyOrder() {
AnyOrderQueryBond matcher = new AnyOrderQueryBond(mock(IChemObjectBuilder.class));
IBond testBond = new Bond();
for (IBond.Order order : IBond.Order.values()) {
testBond.setOrder(order);
Assert.assertTrue(matcher.matches(testBond));
}
}