Package org.jmol.util
Interface SimpleNode
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- All Known Subinterfaces:
Node
- All Known Implementing Classes:
Atom
,SmilesAtom
public interface SimpleNode
Just the bare minimum for CIP, and non-BioSMILES
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Method Summary
All Methods Instance Methods Abstract Methods Modifier and Type Method Description String
getAtomName()
int
getBondCount()
Get the total number of bonds, including hydrogen bonds.int
getCovalentBondCount()
Get the total number of covalent bonds, thus not including hydrogen bonds.SimpleEdge[]
getEdges()
Get the bond array, including hydrogen bonds.int
getElementNumber()
int
getFormalCharge()
int
getIndex()
int
getIsotopeNumber()
float
getMass()
int
getValence()
javajs.util.P3
getXYZ()
void
setCIPChirality(int rs)
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Method Detail
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setCIPChirality
void setCIPChirality(int rs)
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getIsotopeNumber
int getIsotopeNumber()
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getAtomName
String getAtomName()
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getBondCount
int getBondCount()
Get the total number of bonds, including hydrogen bonds.- Returns:
- number of bonds
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getCovalentBondCount
int getCovalentBondCount()
Get the total number of covalent bonds, thus not including hydrogen bonds.- Returns:
- number of bonds
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getEdges
SimpleEdge[] getEdges()
Get the bond array, including hydrogen bonds.- Returns:
- number of bonds
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getElementNumber
int getElementNumber()
- Returns:
- the atomic number for this aotm
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getFormalCharge
int getFormalCharge()
- Returns:
- the formal charge for this atom
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getIndex
int getIndex()
- Returns:
- the unique ID number associated with this atom (which in Jmol is its position in the atoms[] array
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getMass
float getMass()
- Returns:
- the mass or, if specified, the mass number
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getValence
int getValence()
- Returns:
- the sum of the bond orders for this atom
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getXYZ
javajs.util.P3 getXYZ()
- Returns:
- the position of this atom
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