Package chemaxon.calculations.dipole

Class DipoleCalculator

java.lang.Object

chemaxon.calculations.api.ProgressableCalculator<Molecule,DipoleResult>

chemaxon.calculations.dipole.DipoleCalculator

All Implemented Interfaces:

Calculator<Molecule,DipoleResult>, TaggedCalculator, Licensable

@PublicApi
public class DipoleCalculator
extends ProgressableCalculator<Molecule,DipoleResult>

Calculates the components of the dipole vector. Dipole vector components are referenced to the principal axis system.

Nested Class Summary

Nested Classes

Modifier and Type	Class	Description
static class	DipoleCalculator.Builder	Builder class for dipole moment calculation.

Field Summary

Fields inherited from class chemaxon.calculations.api.ProgressableCalculator

cancelled, licenseEnvironment, PROGRESS, running, RUNNING

Method Summary

Modifier and Type	Method	Description
DipoleResult	calculate(Molecule molecule)	Calculates with the given data
List<CalculatorError>	check(Molecule data)	Checks if the given data is usable for the calculator or not
String	getProductName()	Returns the product identifier of the plugin.
Set<CalculatorTag>	tags()	Returns the set of tags reported by this calculator.

Methods inherited from class chemaxon.calculations.api.ProgressableCalculator

addPropertyChangeListener, addPropertyChangeListener, cancel, cancelCalculation, checkData, checkLicense, finishCalculation, getErrorMessage, isCancelled, isLicensed, isRunning, removePropertyChangeListener, removePropertyChangeListener, sendProgress, setLicenseEnvironment, startCalculation

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Method Details

check

public List<CalculatorError> check(Molecule data)

Description copied from interface: Calculator

Checks if the given data is usable for the calculator or not

Parameters:

data - the input data

Returns:

list of errors. The molecule is valid when the list is empty.

calculate

public DipoleResult calculate(Molecule molecule)
                       throws IllegalArgumentException

Description copied from interface: Calculator

Calculates with the given data

Parameters:

molecule - the input data

Returns:

the calculation result

Throws:

IllegalArgumentException - when the molecule is not usable

See Also:

• Calculator.check(Object)

getProductName

public String getProductName()

Description copied from class: ProgressableCalculator

Returns the product identifier of the plugin.

Specified by:

getProductName in class ProgressableCalculator<Molecule,DipoleResult>

tags

public Set<CalculatorTag> tags()

Description copied from interface: TaggedCalculator

Returns the set of tags reported by this calculator. The same tags should be returned unless the calculator is modified using a mutator method, e.g. if some settings are changed.

New tags can be introduced and reported in the future by existing calculators, so do not depend on the exact set of reported tags, only check for the presence of certain tags.

Returns:

the tags