/** * Returns the maximum bond order for a List of bonds. * * @param bonds The list of bonds to search through * @return The maximum bond order found * @see #getMaximumBondOrder(java.util.Iterator) */ public static IBond.Order getMaximumBondOrder(List<IBond> bonds) { return getMaximumBondOrder(bonds.iterator()); }
/** * Returns the maximum bond order for a List of bonds. * * @param bonds The list of bonds to search through * @return The maximum bond order found * @see #getMaximumBondOrder(java.util.Iterator) */ public static IBond.Order getMaximumBondOrder(List<IBond> bonds) { return getMaximumBondOrder(bonds.iterator()); }
public static IBond.Order getMaximumBondOrder(IAtomContainer container) { return BondManipulator.getMaximumBondOrder(container.bonds().iterator()); }
/** * Returns the maximum bond order for the two bonds. * * @param firstBond first bond to compare * @param secondBond second bond to compare * @return The maximum bond order found */ public static IBond.Order getMaximumBondOrder(IBond firstBond, IBond secondBond) { if (firstBond == null || secondBond == null) throw new IllegalArgumentException("null instance of IBond provided"); return getMaximumBondOrder(firstBond.getOrder(), secondBond.getOrder()); }
/** * Returns the maximum bond order for the two bonds. * * @param firstBond first bond to compare * @param secondBond second bond to compare * @return The maximum bond order found */ public static IBond.Order getMaximumBondOrder(IBond firstBond, IBond secondBond) { if (firstBond == null || secondBond == null) throw new IllegalArgumentException("null instance of IBond provided"); return getMaximumBondOrder(firstBond.getOrder(), secondBond.getOrder()); }
@Test(expected = IllegalArgumentException.class) public void testGetMaximumBondOrder_Unset_Unset() { BondManipulator.getMaximumBondOrder(IBond.Order.UNSET, IBond.Order.UNSET); }
String bondType = attrValue.substring(attrValue.indexOf('#') + 1); if ("single".equals(bondType)) { maxBondOrder = BondManipulator.getMaximumBondOrder(maxBondOrder, Order.SINGLE); bondOrderSum += 1.0; } else if ("double".equals(bondType)) { maxBondOrder = BondManipulator.getMaximumBondOrder(maxBondOrder, Order.DOUBLE); piBondCount++; bondOrderSum += 2.0; } else if ("triple".equals(bondType)) { maxBondOrder = BondManipulator.getMaximumBondOrder(maxBondOrder, Order.TRIPLE); piBondCount = piBondCount + 2; bondOrderSum += 3.0; } else if ("quadruple".equals(bondType)) { maxBondOrder = BondManipulator.getMaximumBondOrder(maxBondOrder, Order.QUADRUPLE); piBondCount = piBondCount + 3; bondOrderSum += 4.0;
String bondType = attrValue.substring(attrValue.indexOf('#') + 1); if ("single".equals(bondType)) { maxBondOrder = BondManipulator.getMaximumBondOrder(maxBondOrder, Order.SINGLE); bondOrderSum += 1.0; } else if ("double".equals(bondType)) { maxBondOrder = BondManipulator.getMaximumBondOrder(maxBondOrder, Order.DOUBLE); piBondCount++; bondOrderSum += 2.0; } else if ("triple".equals(bondType)) { maxBondOrder = BondManipulator.getMaximumBondOrder(maxBondOrder, Order.TRIPLE); piBondCount = piBondCount + 2; bondOrderSum += 3.0; } else if ("quadruple".equals(bondType)) { maxBondOrder = BondManipulator.getMaximumBondOrder(maxBondOrder, Order.QUADRUPLE); piBondCount = piBondCount + 3; bondOrderSum += 4.0;
@Test public void testGetMaximumBondOrder_Order_Order_Unset() { Assert.assertEquals(IBond.Order.SINGLE, BondManipulator.getMaximumBondOrder(IBond.Order.SINGLE, IBond.Order.UNSET)); Assert.assertEquals(IBond.Order.SINGLE, BondManipulator.getMaximumBondOrder(IBond.Order.UNSET, IBond.Order.SINGLE)); }
@Test public void testGetMaximumBondOrder_Order_Order_Single() { Assert.assertEquals(IBond.Order.SINGLE, BondManipulator.getMaximumBondOrder(IBond.Order.SINGLE, IBond.Order.SINGLE)); }
@Test public void testGetMaximumBondOrder_Order_Order() { Assert.assertEquals(IBond.Order.QUADRUPLE, BondManipulator.getMaximumBondOrder(IBond.Order.SINGLE, IBond.Order.QUADRUPLE)); }
@Test public void testGetMaximumBondOrder_Iterator() { List<IBond> bonds = new ArrayList<IBond>(); IBond bond = new Bond(); bond.setOrder(IBond.Order.SINGLE); bonds.add(bond); bond = new Bond(); bond.setOrder(IBond.Order.QUADRUPLE); bonds.add(bond); bond = new Bond(); bond.setOrder(IBond.Order.QUADRUPLE); bonds.add(bond); Assert.assertEquals(IBond.Order.QUADRUPLE, BondManipulator.getMaximumBondOrder(bonds.iterator())); }
@Test public void testGetMaximumBondOrder_List() { List<IBond> bonds = new ArrayList<IBond>(); IBond bond = new Bond(); bond.setOrder(IBond.Order.SINGLE); bonds.add(bond); bond = new Bond(); bond.setOrder(IBond.Order.QUADRUPLE); bonds.add(bond); bond = new Bond(); bond.setOrder(IBond.Order.QUADRUPLE); bonds.add(bond); Assert.assertEquals(IBond.Order.QUADRUPLE, BondManipulator.getMaximumBondOrder(bonds)); }
@Test(expected = IllegalArgumentException.class) public void testGetMaximumBondOrder_IBond_IBond_null() { IBond bond1 = new Bond(); bond1.setOrder(IBond.Order.UNSET); IBond bond2 = new Bond(); bond2.setOrder(IBond.Order.DOUBLE); BondManipulator.getMaximumBondOrder(null, bond2); }
@Test public void testGetMaximumBondOrder_IBond_IBond() { IBond bond1 = new Bond(); bond1.setOrder(IBond.Order.SINGLE); IBond bond2 = new Bond(); bond2.setOrder(IBond.Order.QUADRUPLE); Assert.assertEquals(IBond.Order.QUADRUPLE, BondManipulator.getMaximumBondOrder(bond1, bond2)); }
@Test public void testGetMaximumBondOrder_IBond_IBond_Unset() { IBond bond1 = new Bond(); bond1.setOrder(IBond.Order.UNSET); IBond bond2 = new Bond(); bond2.setOrder(IBond.Order.DOUBLE); Assert.assertEquals(IBond.Order.DOUBLE, BondManipulator.getMaximumBondOrder(bond1, bond2)); }