org.rcsb.cif.schema.core.SpaceGroupSymop Maven / Gradle / Ivy
package org.rcsb.cif.schema.core;
import org.rcsb.cif.model.*;
import org.rcsb.cif.schema.*;
import javax.annotation.Generated;
/**
* The CATEGORY of data items used to describe symmetry equivalent sites
* in the crystal unit cell.
*/
@Generated("org.rcsb.cif.schema.generator.SchemaGenerator")
public class SpaceGroupSymop extends DelegatingCategory.DelegatingCifCoreCategory {
private static final String NAME = "space_group_symop";
public SpaceGroupSymop(CifCoreBlock parentBlock) {
super(NAME, parentBlock);
}
/**
* An optional text description of a particular symmetry operation
* of the space group.
* @return StrColumn
*/
public StrColumn getOperationDescription() {
return new DelegatingStrColumn(parentBlock.getColumn("space_group_symop_operation_description"));
}
/**
* A matrix containing the symmetry rotation operations of a space group
*
* | r11 r12 r13 |
* R = | r21 r22 r23 |
* | r31 r32 r33 |
* @return FloatColumn
*/
public FloatColumn getR() {
return new DelegatingFloatColumn(parentBlock.getColumn("space_group_symop_r"));
}
/**
* The TRANSPOSE of the symmetry rotation matrix representing the point
* group operations of the space group
*
* | r11 r21 r31 |
* RT = | r12 r22 r32 |
* | r13 r23 r33 |
* @return FloatColumn
*/
public FloatColumn getRt() {
return new DelegatingFloatColumn(parentBlock.getColumn("space_group_symop_rt"));
}
/**
* A matrix containing the symmetry operations of a space group
* in 4x4 Seitz format.
*
* | r11 r12 r13 t1 |
* | R T | | r21 r22 r23 t2 |
* | 0 1 | | r31 r32 r33 t3 |
* | 0 0 0 1 |
* @return FloatColumn
*/
public FloatColumn getSeitzMatrix() {
return new DelegatingFloatColumn(parentBlock.getColumn("space_group_symop_seitz_matrix"));
}
/**
* A vector containing the symmetry translation operations of a space group.
* @return FloatColumn
*/
public FloatColumn getT() {
return new DelegatingFloatColumn(parentBlock.getColumn("space_group_symop_t"));
}
/**
* Index identifying each entry in the _space_group_symop.operation_xyz
* list. It is normally the sequence number of the entry in that
* list, and should be identified with the code 'n' in the geometry
* symmetry codes of the form 'n_pqr'. The identity operation
* (i.e. _space_group_symop.operation_xyz set to 'x,y,z') should be
* set to 1.
* @return IntColumn
*/
public IntColumn getId() {
return new DelegatingIntColumn(parentBlock.getAliasedColumn("symmetry_equiv_pos_site_id", "space_group_symop_id"));
}
/**
* A parsable string giving one of the symmetry operations of the
* space group in algebraic form. If W is a matrix representation
* of the rotational part of the symmetry operation defined by the
* positions and signs of x, y and z, and w is a column of
* translations defined by fractions, an equivalent position
* X' is generated from a given position X by the equation
*
* X' = WX + w
*
* (Note: X is used to represent bold_italics_x in International
* Tables for Crystallography Vol. A, Part 5)
*
* When a list of symmetry operations is given, it must contain
* a complete set of coordinate representatives which generates
* all the operations of the space group by the addition of
* all primitive translations of the space group. Such
* representatives are to be found as the coordinates of
* the general-equivalent position in International Tables for
* Crystallography Vol. A (2002), to which it is necessary to
* add any centring translations shown above the
* general-equivalent position.
*
* That is to say, it is necessary to list explicitly all the
* symmetry operations required to generate all the atoms in
* the unit cell defined by the setting used.
* @return StrColumn
*/
public StrColumn getOperationXyz() {
return new DelegatingStrColumn(parentBlock.getAliasedColumn("symmetry_equiv_pos_as_xyz", "space_group_symop_operation_xyz"));
}
}