Package org.rcsb.cif.model.generated

Class ChemCompChir

java.lang.Object

org.rcsb.cif.model.BaseCategory

org.rcsb.cif.model.generated.ChemCompChir

All Implemented Interfaces:

Category

@Generated("org.rcsb.cif.generator.SchemaGenerator")
public class ChemCompChir
extends BaseCategory

Data items in the CHEM_COMP_CHIR category provide details about the chiral centres in a chemical component. The atoms bonded to the chiral atom are specified in the CHEM_COMP_CHIR_ATOM category.

Field Summary

Fields inherited from class org.rcsb.cif.model.BaseCategory

isText, textFields

Constructor Summary

Constructors

Constructor	Description
ChemCompChir(String name)
ChemCompChir(String name, int rowCount, Object[] encodedColumns)
ChemCompChir(String name, Map<String,Column> columns)

Method Summary

Modifier and Type	Method	Description
StrColumn	getAtomConfig()	The chiral configuration of the atom that is a chiral centre.
StrColumn	getAtomId()	The ID of the atom that is a chiral centre.
StrColumn	getCompId()	This data item is a pointer to _chem_comp.id in the CHEM_COMP category.
StrColumn	getId()	The value of _chem_comp_chir.id must uniquely identify a record in the CHEM_COMP_CHIR list.
IntColumn	getNumberAtomsAll()	The total number of atoms bonded to the atom specified by _chem_comp_chir.atom_id.
IntColumn	getNumberAtomsNh()	The number of non-hydrogen atoms bonded to the atom specified by _chem_comp_chir.atom_id.
StrColumn	getVolumeFlag()	A flag to indicate whether a chiral volume should match the standard value in both magnitude and sign, or in magnitude only.
FloatColumn	getVolumeThree()	The chiral volume, V~c~, for chiral centres that involve a chiral atom bonded to three non-hydrogen atoms and one hydrogen atom.
FloatColumn	getVolumeThreeEsd()	The standard uncertainty (estimated standard deviation) of _chem_comp_chir.volume_three.

Methods inherited from class org.rcsb.cif.model.BaseCategory

getBinaryColumn, getCategoryName, getColumn, getColumnNames, getRowCount, isDefined

Methods inherited from class java.lang.Object

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

Methods inherited from interface org.rcsb.cif.model.Category

columnNames, columns, get

Constructor Detail

ChemCompChir

public ChemCompChir(String name,
                    Map<String,Column> columns)

ChemCompChir

public ChemCompChir(String name,
                    int rowCount,
                    Object[] encodedColumns)

ChemCompChir

public ChemCompChir(String name)

Method Detail

getAtomId

public StrColumn getAtomId()

The ID of the atom that is a chiral centre. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category.

Returns:

StrColumn

getAtomConfig

public StrColumn getAtomConfig()

The chiral configuration of the atom that is a chiral centre.

Returns:

StrColumn

getId

public StrColumn getId()

The value of _chem_comp_chir.id must uniquely identify a record in the CHEM_COMP_CHIR list.

Returns:

StrColumn

getCompId

public StrColumn getCompId()

This data item is a pointer to _chem_comp.id in the CHEM_COMP category.

Returns:

StrColumn

getNumberAtomsAll

public IntColumn getNumberAtomsAll()

The total number of atoms bonded to the atom specified by _chem_comp_chir.atom_id.

Returns:

IntColumn

getNumberAtomsNh

public IntColumn getNumberAtomsNh()

The number of non-hydrogen atoms bonded to the atom specified by _chem_comp_chir.atom_id.

Returns:

IntColumn

getVolumeFlag

public StrColumn getVolumeFlag()

A flag to indicate whether a chiral volume should match the standard value in both magnitude and sign, or in magnitude only.

Returns:

StrColumn

getVolumeThree

public FloatColumn getVolumeThree()

The chiral volume, V~c~, for chiral centres that involve a chiral atom bonded to three non-hydrogen atoms and one hydrogen atom. V~c~ = V1 * (V2 X V3) V1 = the vector distance from the atom specified by _chem_comp_chir.atom_id to the first atom in the CHEM_COMP_CHIR_ATOM list V2 = the vector distance from the atom specified by _chem_comp_chir.atom_id to the second atom in the CHEM_COMP_CHIR_ATOM list V3 = the vector distance from the atom specified by _chem_comp_chir.atom_id to the third atom in the CHEM_COMP_CHIR_ATOM list * = the vector dot product X = the vector cross product

Returns:

FloatColumn

getVolumeThreeEsd

public FloatColumn getVolumeThreeEsd()

The standard uncertainty (estimated standard deviation) of _chem_comp_chir.volume_three.

Returns:

FloatColumn