public interface IAtomType extends IIsotope
Modifier and Type | Interface and Description |
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static class |
IAtomType.Hybridization
An enum for the different hybridization states.
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Modifier and Type | Method and Description |
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String |
getAtomTypeName()
Gets the id attribute of the AtomType object.
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Double |
getBondOrderSum()
Gets the bondOrderSum attribute of the AtomType object.
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Double |
getCovalentRadius()
Returns the covalent radius for this AtomType.
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Integer |
getFormalCharge()
Returns the formal charge of this atom.
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Integer |
getFormalNeighbourCount()
Returns the formal neighbour count of this atom.
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IAtomType.Hybridization |
getHybridization()
Returns the hybridization of this atom.
|
IBond.Order |
getMaxBondOrder()
Gets the MaxBondOrder attribute of the AtomType object.
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Integer |
getValency()
Gets the the exact electron valency of the AtomType object.
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void |
setAtomTypeName(String identifier)
Sets the if attribute of the AtomType object.
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void |
setBondOrderSum(Double bondOrderSum)
Sets the the exact bond order sum attribute of the AtomType object.
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void |
setCovalentRadius(Double radius)
Sets the covalent radius for this AtomType.
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void |
setFormalCharge(Integer charge)
Sets the formal charge of this atom.
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void |
setFormalNeighbourCount(Integer count)
Sets the formal neighbour count of this atom.
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void |
setHybridization(IAtomType.Hybridization hybridization)
Sets the hybridization of this atom.
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void |
setMaxBondOrder(IBond.Order maxBondOrder)
Sets the MaxBondOrder attribute of the AtomType object.
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void |
setValency(Integer valency)
Sets the the exact electron valency of the AtomType object.
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getExactMass, getMassNumber, getNaturalAbundance, setExactMass, setMassNumber, setNaturalAbundance
getAtomicNumber, getSymbol, setAtomicNumber, setSymbol
addListener, clone, getFlag, getFlags, getID, getListenerCount, getNotification, getProperties, getProperty, notifyChanged, notifyChanged, removeListener, removeProperty, setFlag, setFlags, setID, setNotification, setProperties, setProperty, toString
getBuilder
void setAtomTypeName(String identifier)
identifier
- The new AtomTypeID value. Null if unset.getAtomTypeName()
void setMaxBondOrder(IBond.Order maxBondOrder)
maxBondOrder
- The new MaxBondOrder valuegetMaxBondOrder()
void setBondOrderSum(Double bondOrderSum)
bondOrderSum
- The new bondOrderSum valuegetBondOrderSum()
String getAtomTypeName()
setAtomTypeName(java.lang.String)
IBond.Order getMaxBondOrder()
setMaxBondOrder(org.openscience.cdk.interfaces.IBond.Order)
Double getBondOrderSum()
setBondOrderSum(java.lang.Double)
void setFormalCharge(Integer charge)
charge
- The formal chargegetFormalCharge()
Integer getFormalCharge()
setFormalCharge(java.lang.Integer)
void setFormalNeighbourCount(Integer count)
count
- The neighbour countgetFormalNeighbourCount()
Integer getFormalNeighbourCount()
setFormalNeighbourCount(java.lang.Integer)
void setHybridization(IAtomType.Hybridization hybridization)
hybridization
- The hybridizationgetHybridization()
IAtomType.Hybridization getHybridization()
setHybridization(org.openscience.cdk.interfaces.IAtomType.Hybridization)
void setCovalentRadius(Double radius)
radius
- The covalent radius for this AtomTypegetCovalentRadius()
Double getCovalentRadius()
setCovalentRadius(java.lang.Double)
void setValency(Integer valency)
valency
- The new valency valuegetValency()
Integer getValency()
setValency(Integer)