Package ffx.crystal

Class SpaceGroup

java.lang.Object

ffx.crystal.SpaceGroup

public class SpaceGroup
extends Object

The Spacegroup class defines the symmetry of a crystal. There are 230 distinct space groups in three dimensions.

Since:

1.0

Author:

Michael J. Schnieders

See Also:

• • International Tables for Crystallography Volume A: Space-group symmetry
  • CCP4 Symlib

Field Summary

Fields

Modifier and Type	Field	Description
final ASULimit[]	asuLimitOperators	Real space ASU limit operators.
final CrystalSystem	crystalSystem	Crystal system.
final LatticeSystem	latticeSystem	Lattice system.
final LaueSystem	laueSystem	Laue group
final int	number	Space group number.
final int	numPrimitiveSymEquiv	Number of primitive symmetry equivalents.
final String	pdbName	Space group name under the PDB convention.
final String	pointGroupName	Point group name.
final boolean	respectsChirality	True for a Sohncke group (non-enantiogenic).
final String	shortName	Space group name.
final List<SymOp>	symOps	A List of SymOp instances.

Constructor Summary

Constructors

Modifier	Constructor	Description
protected	SpaceGroup(int number, int numSymEquiv, int numPrimitiveSymEquiv, String shortName, String pointGroupName, String pdbName, CrystalSystem crystalSystem, LatticeSystem latticeSystem, LaueSystem laueSystem, ASULimit[] asuLimitOperators, double[] asuLimits, SymOp... symOps)	Immutable SpaceGroup instances are made available only through the factory method so this constructor is private.

Method Summary

Modifier and Type	Method	Description
int	getNumberOfSymOps()	Return the number of symmetry operators.
SymOp	getSymOp(int i)	Return the ith symmetry operator.
boolean	respectsChirality()	Check if the space group maintains chirality.

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Field Details

number

public final int number

Space group number.

numPrimitiveSymEquiv

public final int numPrimitiveSymEquiv

Number of primitive symmetry equivalents.

shortName

public final String shortName

Space group name.

pointGroupName

public final String pointGroupName

Point group name. There are 32 distinct points groups, or crystal classes in three dimensions.

crystalSystem

public final CrystalSystem crystalSystem

Crystal system.

laueSystem

public final LaueSystem laueSystem

Laue group

pdbName

public final String pdbName

Space group name under the PDB convention.

symOps

public final List<SymOp> symOps

A List of SymOp instances.

respectsChirality

public final boolean respectsChirality

True for a Sohncke group (non-enantiogenic).

asuLimitOperators

public final ASULimit[] asuLimitOperators

Real space ASU limit operators.

latticeSystem

public final LatticeSystem latticeSystem

Lattice system.

Constructor Details

SpaceGroup

protected SpaceGroup(int number,
 int numSymEquiv,
 int numPrimitiveSymEquiv,
 String shortName,
 String pointGroupName,
 String pdbName,
 CrystalSystem crystalSystem,
 LatticeSystem latticeSystem,
 LaueSystem laueSystem,
 ASULimit[] asuLimitOperators,
 double[] asuLimits,
 SymOp... symOps)

Immutable SpaceGroup instances are made available only through the factory method so this constructor is private.

Parameters:

number - Space group number.

numSymEquiv - Number of symmetry equivalents.

numPrimitiveSymEquiv - Number of primitive symmetry equivalents.

shortName - Short PDB name.

pointGroupName - Point group name.

pdbName - PDB space group name.

crystalSystem - Crystal system.

latticeSystem - Lattice system.

laueSystem - Laue System.

asuLimitOperators - ASULimit instance.

asuLimits - Asymmetric unit limit.

symOps - Symmetry operators.

Since:

1.0

Method Details

getNumberOfSymOps

public int getNumberOfSymOps()

Return the number of symmetry operators.

Returns:

the number of symmetry operators.

Since:

1.0

getSymOp

public SymOp getSymOp(int i)

Return the ith symmetry operator.

Parameters:

i - the symmetry operator number.

Returns:

the SymOp

Since:

1.0

respectsChirality

public boolean respectsChirality()

Check if the space group maintains chirality.

Returns:

Return true if chirality is respected.