Logo Search packages:      
Sourcecode: cdk version File versions  Download package

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

Inheritance diagram for org::openscience::cdk::interfaces::ICrystal:

org::openscience::cdk::interfaces::IAtomContainer org::openscience::cdk::interfaces::IChemObject org::openscience::cdk::interfaces::IChemObjectListener org::openscience::cdk::Crystal org::openscience::cdk::debug::DebugCrystal org::openscience::cdk::debug::DebugCrystal org::openscience::cdk::nonotify::NNCrystal

List of all members.


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

.keyword crystal

Definition at line 40 of file ICrystal.java.


Public Member Functions

void add (IAtomContainer container)
void addAtom (IAtom atom)
void addAtomParity (IAtomParity parity)
void addBond (int atom1, int atom2, double order)
void addBond (int atom1, int atom2, double order, int stereo)
void addBond (IBond bond)
void addElectronContainer (IElectronContainer electronContainer)
void addListener (IChemObjectListener col)
void addLonePair (int atomID)
void addLonePair (ILonePair lonePair)
void addSingleElectron (int atomID)
void addSingleElectron (ISingleElectron singleElectron)
Iterator atoms ()
Iterator bonds ()
Object clone () throws CloneNotSupportedException
boolean contains (IElectronContainer electronContainer)
boolean contains (ISingleElectron singleElectron)
boolean contains (ILonePair lonePair)
boolean contains (IBond bond)
boolean contains (IAtom atom)
Iterator electronContainers ()
Vector3d getA ()
IAtom getAtom (int number)
int getAtomCount ()
int getAtomNumber (IAtom atom)
IAtomParity getAtomParity (IAtom atom)
Vector3d getB ()
IBond getBond (IAtom atom1, IAtom atom2)
IBond getBond (int number)
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 getConnectedAtomsList (IAtom atom)
int getConnectedBondsCount (int atomnumber)
int getConnectedBondsCount (IAtom atom)
List getConnectedBondsList (IAtom atom)
List getConnectedElectronContainersList (IAtom atom)
int getConnectedLonePairsCount (IAtom atom)
List getConnectedLonePairsList (IAtom atom)
int getConnectedSingleElectronsCount (IAtom atom)
List getConnectedSingleElectronsList (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)
double getMaximumBondOrder (IAtom atom)
double getMinimumBondOrder (IAtom atom)
boolean getNotification ()
Hashtable getProperties ()
Object getProperty (Object description)
ISingleElectron getSingleElectron (int number)
int getSingleElectronCount ()
int getSingleElectronNumber (ISingleElectron singleElectron)
String getSpaceGroup ()
int getZ ()
Iterator lonePairs ()
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)
void removeBond (IBond bond)
IBond removeBond (IAtom atom1, IAtom atom2)
IBond removeBond (int position)
void removeElectronContainer (IElectronContainer electronContainer)
IElectronContainer removeElectronContainer (int position)
void removeListener (IChemObjectListener col)
void removeLonePair (ILonePair lonePair)
ILonePair removeLonePair (int position)
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 (Hashtable properties)
void setProperty (Object description, Object property)
void setSpaceGroup (String group)
void setZ (int value)
Iterator singleElectrons ()
void stateChanged (IChemObjectChangeEvent event)
String toString ()

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

Generated by  Doxygen 1.6.0   Back to index