chemaxon.marvin.alignment

Class AlignmentMoleculeFactory

java.lang.Object

chemaxon.marvin.alignment.AlignmentMoleculeFactory

public class AlignmentMoleculeFactory
extends Object

Creates an AlignmentMolecule form a Molecule based on the settings.

Since:

Marvin 5.4

Author:

Adrian Kalaszi

Nested Class Summary

Nested Classes

Modifier and Type	Class and Description
static interface	AlignmentMoleculeFactory.ProgressBarInterface

Constructor Summary

Constructors

Constructor and Description
AlignmentMoleculeFactory()

Method Summary

Methods

Modifier and Type	Method and Description
AlignmentMolecule	create(Molecule m, AlignmentProperties.DegreeOfFreedomType df)
AlignmentMolecule	create(chemaxon.marvin.alignment.ShapeData shapeData, AlignmentProperties.DegreeOfFreedomType df)
AlignmentMolecule	generate(int cdID, int molID, Molecule m, boolean enableTranslateAndRotate, boolean flexible) Deprecated. Use create(Molecule, AlignmentProperties.DegreeOfFreedomType) instead.
AlignmentMolecule	generate(int molID, Molecule m, boolean enableTranslateAndRotate, boolean flexible) Deprecated. Use create(Molecule, AlignmentProperties.DegreeOfFreedomType) instead. Molecule based on the values of the setters.
byte[]	generateData(int molID, Molecule m, boolean enableTranslateAndRotate, boolean flexible) Deprecated.
chemaxon.marvin.alignment.NodeColor	getColor()
int	getFlexibleRingRotatableBondCount()
int	getFlexibleRingSize()
AlignmentMoleculeFactory.ProgressBarInterface	getProgressBar()
Molecule	getResultMolecule()
boolean	isAromatize() Deprecated.
boolean	isCreateRingCenters()
boolean	isDehidrogenize() Deprecated. The explicit Hydrogens are not removed from the original input structure. No need to use.
boolean	isGenerateDistanceRanges()
void	setAromatize(boolean aromatize) Deprecated. The original input structure is not aromatized. No need to use.
void	setColor(AlignmentProperties.ColoringScheme color) sets which atomtypes to use.
void	setDehidrogenize(boolean dehidrogenize) Deprecated. The explicit Hydrogens are not removed from the original input structure. No need to use.
void	setFlexibleRingRotatableBondCount(int rotatableBondsInRings)
void	setFlexibleRingSize(int flexibleRingSize)
void	setForcedFlexible(boolean forcedFlexible) Deprecated. use AlignmentProperties.DegreeOfFreedomType.TRANSLATE_ROTATE_FLEXIBLE_EXTRA to get the same behavior in the create(chemaxon.marvin.alignment.ShapeData, chemaxon.marvin.alignment.AlignmentProperties.DegreeOfFreedomType) methods.
void	setGenerateDistanceRanges(boolean generateDistanceRanges) Generate intermolecular atomic distance ranges by tweaking conformation.
void	setNodeType(AlignmentProperties.NodeType nodeType)
void	setNotSpecCase(AlignmentProperties.ColorNotSpecifiedCase ncase)
void	setProgressBar(AlignmentMoleculeFactory.ProgressBarInterface progressBar)
void	setUseAllAtoms(boolean useAllAtoms)
void	setUseOriginal(boolean useOriginal) Deprecated. always false: Molecule is always converted before alignment, but coordinates are written back to the original one.

Methods inherited from class java.lang.Object

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

Constructor Detail

AlignmentMoleculeFactory

public AlignmentMoleculeFactory()

Method Detail

generateData

@Deprecated
public byte[] generateData(int molID,
                             Molecule m,
                             boolean enableTranslateAndRotate,
                             boolean flexible)
                    throws chemaxon.marvin.alignment.AlignmentException

Deprecated.

Throws:

chemaxon.marvin.alignment.AlignmentException

getProgressBar

public AlignmentMoleculeFactory.ProgressBarInterface getProgressBar()

setProgressBar

public void setProgressBar(AlignmentMoleculeFactory.ProgressBarInterface progressBar)

setUseAllAtoms

public void setUseAllAtoms(boolean useAllAtoms)

Parameters:

useAllAtoms - the useAllAtoms to set

setForcedFlexible

@Deprecated
public void setForcedFlexible(boolean forcedFlexible)

Deprecated. use AlignmentProperties.DegreeOfFreedomType.TRANSLATE_ROTATE_FLEXIBLE_EXTRA to get the same behavior in the create(chemaxon.marvin.alignment.ShapeData, chemaxon.marvin.alignment.AlignmentProperties.DegreeOfFreedomType) methods.

Parameters:

forcedFlexible -

setUseOriginal

@Deprecated
public void setUseOriginal(boolean useOriginal)

Deprecated. always false: Molecule is always converted before alignment, but coordinates are written back to the original one.

Use original input structure during the calculation. Normally modifications are performed on the structure prior alignment.

Parameters:

useOriginal - the useOriginal to set

create

public AlignmentMolecule create(chemaxon.marvin.alignment.ShapeData shapeData,
                       AlignmentProperties.DegreeOfFreedomType df)

generate

@Deprecated
public AlignmentMolecule generate(int molID,
                                    Molecule m,
                                    boolean enableTranslateAndRotate,
                                    boolean flexible)
                           throws chemaxon.marvin.alignment.AlignmentException

Deprecated. Use create(Molecule, AlignmentProperties.DegreeOfFreedomType) instead. Molecule based on the values of the setters.

Creates an AlignmentMolecule form a

Parameters:

molID - molID of the molecule to return.

m - input Molecule

enableTranslateAndRotate - Enables translation and rotation degrees of freedom for this molecule

flexible - Enables rotation around rotatable bonds.

Returns:

AlignmentMolecule or FlexibleMolecule .

Throws:

AlignmentException

generate

@Deprecated
public AlignmentMolecule generate(int cdID,
                                    int molID,
                                    Molecule m,
                                    boolean enableTranslateAndRotate,
                                    boolean flexible)
                           throws chemaxon.marvin.alignment.AlignmentException

Deprecated. Use create(Molecule, AlignmentProperties.DegreeOfFreedomType) instead.

Parameters:

cdID -

molID -

m -

enableTranslateAndRotate -

flexible -

Returns:

AlignmentMolecule or FlexibleMolecule .

Throws:

AlignmentException

create

public AlignmentMolecule create(Molecule m,
                       AlignmentProperties.DegreeOfFreedomType df)

isCreateRingCenters

public boolean isCreateRingCenters()

setNotSpecCase

public void setNotSpecCase(AlignmentProperties.ColorNotSpecifiedCase ncase)

setDehidrogenize

@Deprecated
public void setDehidrogenize(boolean dehidrogenize)

Deprecated. The explicit Hydrogens are not removed from the original input structure. No need to use.

Parameters:

dehidrogenize - no effect.

setGenerateDistanceRanges

public void setGenerateDistanceRanges(boolean generateDistanceRanges)

Generate intermolecular atomic distance ranges by tweaking conformation. Finding min max. Can take long.

Parameters:

generateDistanceRanges - default is false.

setAromatize

@Deprecated
public void setAromatize(boolean aromatize)

Deprecated. The original input structure is not aromatized. No need to use.

Aromatize the molecule.

Parameters:

aromatize - has no effect.

setFlexibleRingRotatableBondCount

public void setFlexibleRingRotatableBondCount(int rotatableBondsInRings)

setFlexibleRingSize

public void setFlexibleRingSize(int flexibleRingSize)

setNodeType

public void setNodeType(AlignmentProperties.NodeType nodeType)

setColor

public void setColor(AlignmentProperties.ColoringScheme color)

sets which atomtypes to use.

Parameters:

color -

getColor

public chemaxon.marvin.alignment.NodeColor getColor()

isAromatize

@Deprecated
public boolean isAromatize()

Deprecated.

Original input structure is not aromatized

Returns:

false

isDehidrogenize

@Deprecated
public boolean isDehidrogenize()

Deprecated. The explicit Hydrogens are not removed from the original input structure. No need to use.

Returns:

false

isGenerateDistanceRanges

public boolean isGenerateDistanceRanges()

getFlexibleRingRotatableBondCount

public int getFlexibleRingRotatableBondCount()

getFlexibleRingSize

public int getFlexibleRingSize()

getResultMolecule

public Molecule getResultMolecule()

Returns:

the resultMolecule