Package 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 static class AtomProperty.MoleculeAtomProperty
extends Object
implements chemaxon.struc.MoleculeIterators.AtomPropertyInterface
-
Field Summary
-
Constructor Summary
-
Method Summary
Modifier and TypeMethodDescriptionfloat
getBFactor
(int atomIndex) float
getCharge
(int atomIndex) 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
(Object mol)
-
Field Details
-
mol
-
-
Constructor Details
-
MoleculeAtomProperty
public MoleculeAtomProperty()
-
-
Method Details
-
setMolecule
- Specified by:
setMolecule
in interfacechemaxon.struc.MoleculeIterators.AtomPropertyInterface
-
getType
public int getType(int atomIndex) - Specified by:
getType
in interfacechemaxon.struc.MoleculeIterators.AtomPropertyInterface
-
getLabel
- Specified by:
getLabel
in interfacechemaxon.struc.MoleculeIterators.AtomPropertyInterface
-
getCharge
public float getCharge(int atomIndex) - Specified by:
getCharge
in interfacechemaxon.struc.MoleculeIterators.AtomPropertyInterface
-
getBFactor
public float getBFactor(int atomIndex) - Specified by:
getBFactor
in interfacechemaxon.struc.MoleculeIterators.AtomPropertyInterface
-
getPartialAtomCharge
- Specified by:
getPartialAtomCharge
in interfacechemaxon.struc.MoleculeIterators.AtomPropertyInterface
- Throws:
Exception
-
getResidueTypeId
public int getResidueTypeId(int atomIndex) - Specified by:
getResidueTypeId
in interfacechemaxon.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 interfacechemaxon.struc.MoleculeIterators.AtomPropertyInterface
- Returns:
- internal indetifier of SS type, see corresponding
constants
-
getX
public float getX(int atomIndex) - Specified by:
getX
in interfacechemaxon.struc.MoleculeIterators.AtomPropertyInterface
-
getY
public float getY(int atomIndex) - Specified by:
getY
in interfacechemaxon.struc.MoleculeIterators.AtomPropertyInterface
-
getZ
public float getZ(int atomIndex) - Specified by:
getZ
in interfacechemaxon.struc.MoleculeIterators.AtomPropertyInterface
-