org.jmol.modelset

Class Molecule

class Molecule extends Object

Field Summary
int[]altElementCounts
intaltElementMax
BitSetatomList
int[]elementCounts
intelementNumberMax
intindexInModel
Stringmf
intmodelIndex
ModelSetmodelSet
intmoleculeIndex
intnAtoms
intnElements
Constructor Summary
Molecule(ModelSet modelSet, int moleculeIndex, BitSet atomList, int modelIndex, int indexInModel)
Method Summary
voidgetElementAndAtomCount(BitSet atomList)
HashtablegetInfo()
StringgetMolecularFormula()

Field Detail

altElementCounts

int[] altElementCounts

altElementMax

int altElementMax

atomList

BitSet atomList

elementCounts

int[] elementCounts

elementNumberMax

int elementNumberMax

indexInModel

int indexInModel

mf

String mf

modelIndex

int modelIndex

modelSet

ModelSet modelSet

moleculeIndex

int moleculeIndex

nAtoms

int nAtoms

nElements

int nElements

Constructor Detail

Molecule

Molecule(ModelSet modelSet, int moleculeIndex, BitSet atomList, int modelIndex, int indexInModel)

Method Detail

getElementAndAtomCount

void getElementAndAtomCount(BitSet atomList)

getInfo

Hashtable getInfo()

getMolecularFormula

String getMolecularFormula()