chemaxon.checkers
Class BondAngleChecker
java.lang.Object
chemaxon.checkers.AbstractStructureChecker
chemaxon.checkers.ComponentChecker<MolBond>
chemaxon.checkers.BondChecker
chemaxon.checkers.BondAngleChecker
- All Implemented Interfaces:
- StructureChecker, chemaxon.license.Licensable, java.beans.PropertyChangeListener, java.lang.Cloneable, java.util.EventListener
public class BondAngleChecker
- extends BondChecker
A descendant of BondChecker
for the detection of unpreferred bond angles in 2D
molecule layouts.
- Since:
- Marvin 5.3
- Version:
- 5.7
- Author:
- Attila Szabo
Methods inherited from class chemaxon.checkers.AbstractStructureChecker |
addPropertyChangeListener, addPropertyChangeListener, check, clone, cloneItem, convertResult, equals, expandMolecule, getDescription, getDescriptor, getEditorClassName, getErrorCode, getErrorDescription, getErrorType, getHelpText, getIcon, getLocalMenuName, getName, hashCode, isAvailable, isLicensed, isValid, propertyChange, removePropertyChangeListener, removePropertyChangeListener, setDescription, setHelpText, setIcon, setLicenseEnvironment, setLocalMenuName, setMoreErrorMessage, setName, setNoErrorMessage, setOneErrorMessage, toString |
Methods inherited from class java.lang.Object |
finalize, getClass, notify, notifyAll, wait, wait, wait |
BondAngleChecker
public BondAngleChecker()
- Default constructor
BondAngleChecker
public BondAngleChecker(double tolerance)
- Parameterized constructor. The given tolerance will be used during the checking mechanism.
- Parameters:
tolerance
- is a double value representing the maximum difference
which is acceptable by the algorithm- Since:
- 5.4
check1
protected StructureCheckerResult check1(Molecule molecule)
- Description copied from class:
ComponentChecker
- Iterates through the components and checks every component. If a component
has error it is added to a
List
. After the iteration if no problem occurred
the result is null otherwise the method creates a StructureCheckerResult
containing the atoms and bonds of the problematic components.
- Overrides:
check1
in class ComponentChecker<MolBond>
- Parameters:
molecule
- the Molecule
instance to be checked for problems
- Returns:
- a
StructureCheckerResult
which contains all the indices of the problematic components
check
protected boolean check(Molecule molecule,
MolBond bond)
- Description copied from class:
ComponentChecker
- Checks if the component with index i has problem
- Specified by:
check
in class ComponentChecker<MolBond>
- Parameters:
molecule
- is a Molecule
instancebond
- the current component to check
- Returns:
- true if the component has problem, false otherwise
getRingIndex
public static int getRingIndex(Molecule molecule,
MolBond bond)
- This function returns the index of the ring which contains the
MolBond
instance represented by bond parameter
- Parameters:
molecule
- is a Molecule
instance which contains the ring and the bondbond
- is a MolBond
instance
- Returns:
- the index of the ring which contains the
MolBond