chemaxon.marvin.calculations
Class IonChargePlugin

java.lang.Object
  chemaxon.marvin.plugin.CalculatorPlugin
      chemaxon.marvin.calculations.IonChargePlugin

public class IonChargePlugin

extends CalculatorPlugin

Plugin class for charge calculation on ionized microspecies.

Since:

3.0

Version:

3.0 01/14/2003

Author:

Nora Mate

Field Summary

Fields inherited from class chemaxon.marvin.plugin.CalculatorPlugin

ATOM, CHART, MOLECULE, NAN, SUBRESULT

Constructor Summary

IonChargePlugin()
Constructor.

Method Summary

void	checkMolecule(Molecule mol) Checks the input molecule.
java.lang.String	getErrorMessage() Returns the calculation error information message if run() returned false (calculation error): the number of ionizable atoms exceeds the specified limit (given in the "ions" parameter).
protected java.lang.String	getLicenseKey() Returns the built-in license key for the given plugin class.
java.lang.Object	getResult(java.lang.Object type, int index) Returns the result item for the specified type and index.
java.lang.String	getResultAsString(java.lang.Object type, int index, java.lang.Object result) Returns the specified result in String format.
int	getResultCount(java.lang.Object type) Returns the number of result items for the given result key.
int	getResultDomain(java.lang.Object type) Returns the calculation domain CalculatorPlugin.ATOM or CalculatorPlugin.MOLECULE.
java.lang.Object[]	getResultTypes() Returns the result types (possible type: "charge").
boolean	run() Runs the charge calculation on the microspecies with sufficiently large distribution on the given pH.
protected void	setInputMolecule(Molecule mol) Sets the input molecule.
void	setParameters(java.util.Properties params) Sets the input parameters for the plugin.
protected void	standardize(Molecule mol) Standardizes the molecule.

Methods inherited from class chemaxon.marvin.plugin.CalculatorPlugin

check, checkLicense, checkLicenseKey, create, createStandardizedMolecule, dehydrogenize, format, format, format, format, getAtomCount, getAtomIndex, getDoublePrecision, getOutputClassName, getReferenceMolecule, getResult, getResult, getResult, getResultAsRGB, getResultAsRGB, getResultAsString, getResultCount, getResultDomain, getResultsAsRGB, getResultsAsRGB, getResultsAsString, getResultsAsString, getTypeString, getXAxisLabel, getXLabels, getYAxisLabel, handlesMultiFragmentMolecules, isLicensed, isNegligibleResult, isRgrouped, setDoublePrecision, setDoublePrecision, setLicense, setMolecule, setMolecule, standardizeNitro, validate

Methods inherited from class java.lang.Object

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

Constructor Detail

IonChargePlugin

public IonChargePlugin()

Constructor. Creates the Ionizer object.

Method Detail

getLicenseKey

protected final java.lang.String getLicenseKey()

Returns the built-in license key for the given plugin class. This license key has to be checked against the license key read from the property file.

Overrides:

getLicenseKey in class CalculatorPlugin

Returns:

the built-in license key for the given plugin class

See Also:

CalculatorPlugin.checkLicense()

setParameters

public void setParameters(java.util.Properties params)
                   throws PluginException

Sets the input parameters for the plugin. ioncharge parameters and value ranges:

• pH: the pH value (default: 7.0)
• min-percent: minimal species distribution
• charge-type: accumulated or single (default: single)
• max-ions: max number of ionizable atoms to be taken into account (default: 8)
• precision: 0-8 or inf (default: 2) (number of displayed fractional digits, inf for unrounded value)

Specified by:

setParameters in class CalculatorPlugin

Parameters:

params - is the parameter table

Throws:

PluginException - on error

checkMolecule

public void checkMolecule(Molecule mol)
                   throws PluginException

Checks the input molecule. Throws exception if the molecule molecule contains R-groups.

Overrides:

checkMolecule in class CalculatorPlugin

Parameters:

mol - is the input molecule

Throws:

PluginException - with error message for the user if the molecule is refused

setInputMolecule

protected void setInputMolecule(Molecule mol)
                         throws PluginException

Sets the input molecule.

Specified by:

setInputMolecule in class CalculatorPlugin

Parameters:

mol - is the input molecule

Throws:

PluginException - on error

run

public boolean run()
            throws PluginException

Runs the charge calculation on the microspecies with sufficiently large distribution on the given pH.

Specified by:

run in class CalculatorPlugin

Returns:

true if the calculation was successful, false if the number of ionizable atoms exceeds the specified limit

Throws:

PluginException - on error

See Also:

CalculatorPlugin.getErrorMessage()

getErrorMessage

public java.lang.String getErrorMessage()

Returns the calculation error information message if run() returned false (calculation error): the number of ionizable atoms exceeds the specified limit (given in the "ions" parameter).

Overrides:

getErrorMessage in class CalculatorPlugin

Returns:

the calculation error information message

getResultTypes

public java.lang.Object[] getResultTypes()

Returns the result types (possible type: "charge").

Specified by:

getResultTypes in class CalculatorPlugin

Returns:

the result types

getResultDomain

public int getResultDomain(java.lang.Object type)

Returns the calculation domain CalculatorPlugin.ATOM or CalculatorPlugin.MOLECULE. pKa always returns CalculatorPlugin.ATOM.

Specified by:

getResultDomain in class CalculatorPlugin

Parameters:

type - is the result type

Returns:

CalculatorPlugin.ATOM

See Also:

getResultTypes()

getResultCount

public int getResultCount(java.lang.Object type)

Returns the number of result items for the given result key. IonCharge returns the atom count.

Specified by:

getResultCount in class CalculatorPlugin

Parameters:

type - is the result type

Returns:

the number of result items

See Also:

getResultTypes()

getResult

public java.lang.Object getResult(java.lang.Object type,
                                  int index)
                           throws PluginException

Returns the result item for the specified type and index. IonCharge returns one or more charge values for the specified atom index depending on whether the 'min-percent' parameter has been specified:

• one charge value for each atom index as a Double object if type is "charge" (no 'min-percent' parameter is given),
• a double array of charge values corresponding to the microspecies with occurrence percentage at least the given 'min-percent' value if type is "charges" ('distribution' parameter is given) - in this case the charge values are arranged according to descending microspecies distribution order (the first element of the charge array corresponds to the microspecies with maximal occurrence percentage).

Specified by:

getResult in class CalculatorPlugin

Parameters:

type - is the result type

index - is the result index

Returns:

the result item for the specified type and index

Throws:

PluginException - if the result cannot be returned

See Also:

CalculatorPlugin.getResultTypes()

getResultAsString

public java.lang.String getResultAsString(java.lang.Object type,
                                          int index,
                                          java.lang.Object result)
                                   throws PluginException

Returns the specified result in String format. IonCharge returns the rounded ion charge value(s) in string format: the value is rounded using the 'precision' input parameter that determines the number of fractional digits displayed. Multiple values ("charges" case, double array) are separated by commas.

Specified by:

getResultAsString in class CalculatorPlugin

Parameters:

type - is the result type

index - is the result index

result - is the result item

Returns:

the specified result in String format

Throws:

PluginException - if an invalid result item is given

standardize

protected void standardize(Molecule mol)

Standardizes the molecule. This is done by performing the transformations necessary to run the plugin (e.g. aromatize, dehydrogenize, bring nitro groups to common form). Apart from the default standardization (aromatize and nitro) removes explicit hydrogens and stores the index-map between atom indices in the original and the new molecule. This map is used when the macropKa values and types are queried and the new atom indices should be mapped to the original ones. TODO: replace by call to chemaxon.reaction.Standardizer

Overrides:

standardize in class CalculatorPlugin

Parameters:

mol - is the molecule to be standardized