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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Ac, Ag, Al, Am, Ar, As, At, Au, B, Ba, Be, Bh, Bi, Bk, Br, C, Ca, Cd, Ce, Cf, Cl, Cm, Cn, Co, Cr, Cs, Cu, Db, Ds, Dy, Er, Es, Eu, F, Fe, Fl, Fm, Fr, Ga, Gd, Ge, H, He, Hf, Hg, Ho, Hs, I, In, Ir, K, Kr, La, Li, Lr, Lu, Lv, Mc, Md, Mg, Mn, Mo, Mt, N, Na, Nb, Nd, Ne, Nh, Ni, No, Np, O, Og, Os, P, Pa, Pb, Pd, Pm, Po, Pr, Pt, Pu, Ra, Rb, Re, Rf, Rg, Rh, Rn, Ru, S, Sb, Sc, Se, Sg, Si, Sm, Sn, Sr, Ta, Tb, Tc, Te, Th, Ti, Tl, Tm, Ts, U, V, W, Wildcard, Xe, Y, Yb, Zn, Zr
Modifier and Type | Method and Description |
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String |
getAtomTypeName()
Gets the id attribute of the AtomType object.
|
Double |
getBondOrderSum()
Gets the bondOrderSum attribute of the AtomType object.
|
Double |
getCovalentRadius()
Returns the covalent radius for this AtomType.
|
Integer |
getFormalCharge()
Returns the formal charge of this atom.
|
Integer |
getFormalNeighbourCount()
Returns the formal neighbour count of this atom.
|
IAtomType.Hybridization |
getHybridization()
Returns the hybridization of this atom.
|
IBond.Order |
getMaxBondOrder()
Gets the MaxBondOrder attribute of the AtomType object.
|
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.
|
void |
setBondOrderSum(Double bondOrderSum)
Sets the the exact bond order sum attribute of the AtomType object.
|
void |
setCovalentRadius(Double radius)
Sets the covalent radius for this AtomType.
|
void |
setFormalCharge(Integer charge)
Sets the formal charge of this atom.
|
void |
setFormalNeighbourCount(Integer count)
Sets the formal neighbour count of this atom.
|
void |
setHybridization(IAtomType.Hybridization hybridization)
Sets the hybridization of this atom.
|
void |
setMaxBondOrder(IBond.Order maxBondOrder)
Sets the MaxBondOrder attribute of the AtomType object.
|
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, addProperties, clone, getFlag, getFlags, getFlagValue, getID, getListenerCount, getNotification, getProperties, getProperty, 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)
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