Package chemaxon.calculations.dipole

Class DipoleCalculator

java.lang.Object
chemaxon.calculator.ProgressableCalculator<Molecule,DipoleResult>
chemaxon.calculations.dipole.DipoleCalculator
All Implemented Interfaces:
chemaxon.calculator.Calculator<Molecule,DipoleResult>, TaggedCalculator, chemaxon.license.Licensable
@PublicApi public class DipoleCalculator extends chemaxon.calculator.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.

    Nested classes/interfaces inherited from class chemaxon.calculator.ProgressableCalculator

    chemaxon.calculator.ProgressableCalculator.CalculatorMProgressMonitor

  • Field Summary

    Fields inherited from class chemaxon.calculator.ProgressableCalculator

    cancelled, licenseEnvironment, PROGRESS, running, RUNNING

  • Method Summary

    Modifier and Type
    Method
    Description
    DipoleResult
    calculate(Molecule molecule)
     
    List<CalculatorError>
    check(Molecule data)
     
    chemaxon.calculator.CalculatorFormatter
    getFormatter()
     
    String
    getProductName()
     
    Set<CalculatorTag>
    tags()
    Returns the set of tags reported by this calculator.

    Methods inherited from class chemaxon.calculator.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

    • getFormatter

      public chemaxon.calculator.CalculatorFormatter getFormatter()

    • check

      public List<CalculatorError> check(Molecule data)

    • calculate

      public DipoleResult calculate(Molecule molecule) throws IllegalArgumentException
      Throws:
      IllegalArgumentException

    • getProductName

      public String getProductName()
      Specified by:
      getProductName in class chemaxon.calculator.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