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Public Member Functions

org::openscience::cdk::interfaces::ICrystal Interface Reference

Inheritance diagram for org::openscience::cdk::interfaces::ICrystal:
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List of all members.

Public Member Functions

void add (IAtomContainer container)
void addAtom (IAtom atom)
void addAtomParity (IAtomParity parity)
void addBond (IBond bond)
void addBond (int atom1, int atom2, IBond.Order order, int stereo)
void addBond (int atom1, int atom2, IBond.Order order)
void addElectronContainer (IElectronContainer electronContainer)
void addListener (IChemObjectListener col)
void addLonePair (ILonePair lonePair)
void addLonePair (int atomID)
void addSingleElectron (ISingleElectron singleElectron)
void addSingleElectron (int atomID)
Iterable< IAtomatoms ()
Iterable< IBondbonds ()
Object clone () throws CloneNotSupportedException
boolean contains (IAtom atom)
boolean contains (IBond bond)
boolean contains (ILonePair lonePair)
boolean contains (ISingleElectron singleElectron)
boolean contains (IElectronContainer electronContainer)
Iterable< IElectronContainerelectronContainers ()
Vector3d getA ()
IAtom getAtom (int number)
int getAtomCount ()
int getAtomNumber (IAtom atom)
IAtomParity getAtomParity (IAtom atom)
Vector3d getB ()
IBond getBond (int number)
IBond getBond (IAtom atom1, IAtom atom2)
int getBondCount ()
int getBondNumber (IBond bond)
int getBondNumber (IAtom atom1, IAtom atom2)
double getBondOrderSum (IAtom atom)
IChemObjectBuilder getBuilder ()
Vector3d getC ()
int getConnectedAtomsCount (IAtom atom)
List< IAtomgetConnectedAtomsList (IAtom atom)
int getConnectedBondsCount (IAtom atom)
int getConnectedBondsCount (int atomnumber)
List< IBondgetConnectedBondsList (IAtom atom)
List< IElectronContainergetConnectedElectronContainersList (IAtom atom)
int getConnectedLonePairsCount (IAtom atom)
List< ILonePairgetConnectedLonePairsList (IAtom atom)
int getConnectedSingleElectronsCount (IAtom atom)
List< ISingleElectrongetConnectedSingleElectronsList (IAtom atom)
IElectronContainer getElectronContainer (int number)
int getElectronContainerCount ()
IAtom getFirstAtom ()
boolean getFlag (int flag_type)
boolean[] getFlags ()
String getID ()
IAtom getLastAtom ()
int getListenerCount ()
ILonePair getLonePair (int number)
int getLonePairCount ()
int getLonePairNumber (ILonePair lonePair)
Order getMaximumBondOrder (IAtom atom)
Order getMinimumBondOrder (IAtom atom)
boolean getNotification ()
Map< Object, Object > getProperties ()
Object getProperty (Object description)
ISingleElectron getSingleElectron (int number)
int getSingleElectronCount ()
int getSingleElectronNumber (ISingleElectron singleElectron)
String getSpaceGroup ()
Integer getZ ()
Iterable< ILonePairlonePairs ()
void notifyChanged (IChemObjectChangeEvent evt)
void notifyChanged ()
void remove (IAtomContainer atomContainer)
void removeAllBonds ()
void removeAllElectronContainers ()
void removeAllElements ()
void removeAtom (IAtom atom)
void removeAtom (int position)
void removeAtomAndConnectedElectronContainers (IAtom atom)
IBond removeBond (IAtom atom1, IAtom atom2)
IBond removeBond (int position)
void removeBond (IBond bond)
IElectronContainer removeElectronContainer (int position)
void removeElectronContainer (IElectronContainer electronContainer)
void removeListener (IChemObjectListener col)
ILonePair removeLonePair (int position)
void removeLonePair (ILonePair lonePair)
void removeProperty (Object description)
void removeSingleElectron (ISingleElectron singleElectron)
ISingleElectron removeSingleElectron (int position)
void setA (Vector3d newAxis)
void setAtom (int number, IAtom atom)
void setAtoms (IAtom[] atoms)
void setB (Vector3d newAxis)
void setBonds (IBond[] bonds)
void setC (Vector3d newAxis)
void setFlag (int flag_type, boolean flag_value)
void setFlags (boolean[] flagsNew)
void setID (String identifier)
void setNotification (boolean bool)
void setProperties (Map< Object, Object > properties)
void setProperty (Object description, Object property)
void setSpaceGroup (String group)
void setZ (Integer value)
Iterable< ISingleElectronsingleElectrons ()
void stateChanged (IChemObjectChangeEvent event)
String toString ()

Detailed Description

Class representing a molecular crystal. The crystal is described with molecules in fractional coordinates and three cell axes: a,b and c.

The crystal is designed to store only the asymetric atoms. Though this is not enforced, it is assumed by all methods.

.module interfaces .githash

.keyword crystal

Definition at line 41 of file ICrystal.java.


The documentation for this interface was generated from the following file:

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