chemaxon.marvin.space
Class AtomProperty.MoleculeAtomProperty

java.lang.Object
  chemaxon.marvin.space.AtomProperty.MoleculeAtomProperty

All Implemented Interfaces:

chemaxon.struc.MoleculeIterators.AtomPropertyInterface

Enclosing class:

AtomProperty

public class AtomProperty.MoleculeAtomProperty
extends java.lang.Object
implements chemaxon.struc.MoleculeIterators.AtomPropertyInterface

Field Summary

protected Molecule

mol

Constructor Summary

AtomProperty.MoleculeAtomProperty()

Method Summary

float	getBFactor(int atomIndex)
float	getCharge(int atomIndex)
java.lang.String	getLabel(int atomIndex)
float	getPartialAtomCharge(int atomIndex)
int	getResidueTypeId(int atomIndex)
int	getSecondaryStructureType(int atomIndex) Gets the type of the secondary structure element which the current atom belongs to.
int	getType(int atomIndex)
float	getX(int atomIndex)
float	getY(int atomIndex)
float	getZ(int atomIndex)
void	setMolecule(java.lang.Object mol)

Methods inherited from class java.lang.Object

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

Field Detail

mol

protected Molecule mol

Constructor Detail

AtomProperty.MoleculeAtomProperty

public AtomProperty.MoleculeAtomProperty()

Method Detail

setMolecule

public void setMolecule(java.lang.Object mol)

Specified by:

setMolecule in interface chemaxon.struc.MoleculeIterators.AtomPropertyInterface

getType

public int getType(int atomIndex)

Specified by:

getType in interface chemaxon.struc.MoleculeIterators.AtomPropertyInterface

getLabel

public java.lang.String getLabel(int atomIndex)

Specified by:

getLabel in interface chemaxon.struc.MoleculeIterators.AtomPropertyInterface

getCharge

public float getCharge(int atomIndex)

Specified by:

getCharge in interface chemaxon.struc.MoleculeIterators.AtomPropertyInterface

getBFactor

public float getBFactor(int atomIndex)

Specified by:

getBFactor in interface chemaxon.struc.MoleculeIterators.AtomPropertyInterface

getPartialAtomCharge

public float getPartialAtomCharge(int atomIndex)
                           throws java.lang.Exception

Specified by:

getPartialAtomCharge in interface chemaxon.struc.MoleculeIterators.AtomPropertyInterface

Throws:

java.lang.Exception

getResidueTypeId

public int getResidueTypeId(int atomIndex)

Specified by:

getResidueTypeId in interface chemaxon.struc.MoleculeIterators.AtomPropertyInterface

getSecondaryStructureType

public int getSecondaryStructureType(int atomIndex)

Gets the type of the secondary structure element which the current atom belongs to. This method makes sense for MacroMolecule.Protein atoms only. It is declared here in order to support higher level polymorphism.

Specified by:

getSecondaryStructureType in interface chemaxon.struc.MoleculeIterators.AtomPropertyInterface

Returns:

internal indetifier of SS type, see corresponding constants

getX

public float getX(int atomIndex)

Specified by:

getX in interface chemaxon.struc.MoleculeIterators.AtomPropertyInterface

getY

public float getY(int atomIndex)

Specified by:

getY in interface chemaxon.struc.MoleculeIterators.AtomPropertyInterface

getZ

public float getZ(int atomIndex)

Specified by:

getZ in interface chemaxon.struc.MoleculeIterators.AtomPropertyInterface