public interface IAtom extends IAtomType
IAtomType.Hybridization
Modifier and Type | Method and Description |
---|---|
IAtom |
clone()
Returns a deep clone of this IChemObject.
|
Double |
getCharge()
Returns the partial charge of this atom.
|
javax.vecmath.Point3d |
getFractionalPoint3d()
Returns a point specifying the location of this
atom in a Crystal unit cell.
|
Integer |
getImplicitHydrogenCount()
Returns the implicit hydrogen count of this atom.
|
javax.vecmath.Point2d |
getPoint2d()
Returns a point specifying the location of this
atom in a 2D space.
|
javax.vecmath.Point3d |
getPoint3d()
Returns a point specifying the location of this
atom in a 3D space.
|
Integer |
getStereoParity()
Returns the stereo parity of this atom.
|
void |
setCharge(Double charge)
Sets the partial charge of this atom.
|
void |
setFractionalPoint3d(javax.vecmath.Point3d point3d)
Sets a point specifying the location of this
atom in a Crystal unit cell.
|
void |
setImplicitHydrogenCount(Integer hydrogenCount)
Sets the implicit hydrogen count of this atom.
|
void |
setPoint2d(javax.vecmath.Point2d point2d)
Sets a point specifying the location of this
atom in a 2D space.
|
void |
setPoint3d(javax.vecmath.Point3d point3d)
Sets a point specifying the location of this
atom in 3D space.
|
void |
setStereoParity(Integer stereoParity)
Sets the stereo parity for this atom.
|
getAtomTypeName, getBondOrderSum, getCovalentRadius, getFormalCharge, getFormalNeighbourCount, getHybridization, getMaxBondOrder, getValency, setAtomTypeName, setBondOrderSum, setCovalentRadius, setFormalCharge, setFormalNeighbourCount, setHybridization, setMaxBondOrder, setValency
getExactMass, getMassNumber, getNaturalAbundance, setExactMass, setMassNumber, setNaturalAbundance
getAtomicNumber, getSymbol, setAtomicNumber, setSymbol
addListener, addProperties, getFlag, getFlags, getFlagValue, getID, getListenerCount, getNotification, getProperties, getProperty, getProperty, notifyChanged, notifyChanged, removeListener, removeProperty, setFlag, setFlags, setID, setNotification, setProperties, setProperty, toString
getBuilder
void setCharge(Double charge)
charge
- The partial chargegetCharge()
Double getCharge()
setCharge(java.lang.Double)
void setImplicitHydrogenCount(Integer hydrogenCount)
hydrogenCount
- The number of hydrogen atoms bonded to this atom.getImplicitHydrogenCount()
Integer getImplicitHydrogenCount()
setImplicitHydrogenCount(java.lang.Integer)
void setPoint2d(javax.vecmath.Point2d point2d)
point2d
- A point in a 2D planegetPoint2d()
void setPoint3d(javax.vecmath.Point3d point3d)
point3d
- A point in a 3-dimensional spacegetPoint3d()
void setFractionalPoint3d(javax.vecmath.Point3d point3d)
point3d
- A point in a 3d fractional unit cell spacegetFractionalPoint3d()
,
Crystal
void setStereoParity(Integer stereoParity)
stereoParity
- The stereo parity for this atomfor predefined values.
,
getStereoParity()
javax.vecmath.Point2d getPoint2d()
setPoint2d(javax.vecmath.Point2d)
javax.vecmath.Point3d getPoint3d()
setPoint3d(javax.vecmath.Point3d)
javax.vecmath.Point3d getFractionalPoint3d()
setFractionalPoint3d(javax.vecmath.Point3d)
,
for predefined values.
Integer getStereoParity()
CDKConstants
,
setStereoParity(java.lang.Integer)
IAtom clone() throws CloneNotSupportedException
IChemObject
clone
in interface IChemObject
CloneNotSupportedException
- if the IChemObject cannot be clonedCopyright © 2014. All Rights Reserved.