Package org.rcsb.cif.schema.mm

Class PdbxNmrEnsemble

java.lang.Object

org.rcsb.cif.schema.DelegatingCategory

org.rcsb.cif.schema.mm.PdbxNmrEnsemble

All Implemented Interfaces:

Category

@Generated("org.rcsb.cif.schema.generator.SchemaGenerator")
public class PdbxNmrEnsemble
extends DelegatingCategory

This category contains the information that describes the ensemble of deposited structures. If only an average structure has been deposited skip this section.

Nested Class Summary

Nested classes/interfaces inherited from class org.rcsb.cif.schema.DelegatingCategory

DelegatingCategory.DelegatingCifCoreCategory

Nested classes/interfaces inherited from interface org.rcsb.cif.model.Category

Category.EmptyCategory

Field Summary

Fields inherited from class org.rcsb.cif.schema.DelegatingCategory

delegate

Constructor Summary

Constructors

Constructor	Description
PdbxNmrEnsemble(Category delegate)

Method Summary

Modifier and Type	Method	Description
protected Column	createDelegate(String columnName, Column column)
IntColumn	getAverageConstraintsPerResidue()	The average number of constraints per residue for the ensemble
IntColumn	getAverageConstraintViolationsPerResidue()	The average number of constraint violations on a per residue basis for the ensemble.
FloatColumn	getAverageDistanceConstraintViolation()	The average distance restraint violation for the ensemble.
FloatColumn	getAverageTorsionAngleConstraintViolation()	The average torsion angle constraint violation for the ensemble.
IntColumn	getConformersCalculatedTotalNumber()	The total number of conformer (models) that were calculated in the final round.
StrColumn	getConformerSelectionCriteria()	By highlighting the appropriate choice(s), describe how the submitted conformer (models) were selected.
IntColumn	getConformersSubmittedTotalNumber()	The number of conformer (models) that are submitted for the ensemble.
StrColumn	getDistanceConstraintViolationMethod()	Describe the method used to calculate the distance constraint violation statistics, i.e.
StrColumn	getEntryId()	Leave this blank as the ID is provided by the MSD
FloatColumn	getMaximumDistanceConstraintViolation()	The maximum distance constraint violation for the ensemble.
FloatColumn	getMaximumLowerDistanceConstraintViolation()	The maximum lower distance constraint violation for the ensemble.
FloatColumn	getMaximumTorsionAngleConstraintViolation()	The maximum torsion angle constraint violation for the ensemble.
FloatColumn	getMaximumUpperDistanceConstraintViolation()	The maximum upper distance constraint violation for the ensemble.
IntColumn	getRepresentativeConformer()	The number of the conformer identified as most representative.
StrColumn	getTorsionAngleConstraintViolationMethod()	This item describes the method used to calculate the torsion angle constraint violation statistics.

Methods inherited from class org.rcsb.cif.schema.DelegatingCategory

getCategoryName, getColumn, getColumns, getRowCount

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

columns, getColumn, isDefined

Constructor Details

PdbxNmrEnsemble

public PdbxNmrEnsemble(Category delegate)

Method Details

createDelegate

protected Column createDelegate(String columnName, Column column)

Overrides:

createDelegate in class DelegatingCategory

getEntryId

public StrColumn getEntryId()

Leave this blank as the ID is provided by the MSD

Returns:

StrColumn

getConformersCalculatedTotalNumber

public IntColumn getConformersCalculatedTotalNumber()

The total number of conformer (models) that were calculated in the final round.

Returns:

IntColumn

getConformersSubmittedTotalNumber

public IntColumn getConformersSubmittedTotalNumber()

The number of conformer (models) that are submitted for the ensemble.

Returns:

IntColumn

getConformerSelectionCriteria

public StrColumn getConformerSelectionCriteria()

By highlighting the appropriate choice(s), describe how the submitted conformer (models) were selected.

Returns:

StrColumn

getRepresentativeConformer

public IntColumn getRepresentativeConformer()

The number of the conformer identified as most representative.

Returns:

IntColumn

getAverageConstraintsPerResidue

public IntColumn getAverageConstraintsPerResidue()

The average number of constraints per residue for the ensemble

Returns:

IntColumn

getAverageConstraintViolationsPerResidue

public IntColumn getAverageConstraintViolationsPerResidue()

The average number of constraint violations on a per residue basis for the ensemble.

Returns:

IntColumn

getMaximumDistanceConstraintViolation

public FloatColumn getMaximumDistanceConstraintViolation()

The maximum distance constraint violation for the ensemble.

Returns:

FloatColumn

getAverageDistanceConstraintViolation

public FloatColumn getAverageDistanceConstraintViolation()

The average distance restraint violation for the ensemble.

Returns:

FloatColumn

getMaximumUpperDistanceConstraintViolation

public FloatColumn getMaximumUpperDistanceConstraintViolation()

The maximum upper distance constraint violation for the ensemble.

Returns:

FloatColumn

getMaximumLowerDistanceConstraintViolation

public FloatColumn getMaximumLowerDistanceConstraintViolation()

The maximum lower distance constraint violation for the ensemble.

Returns:

FloatColumn

getDistanceConstraintViolationMethod

public StrColumn getDistanceConstraintViolationMethod()

Describe the method used to calculate the distance constraint violation statistics, i.e. are they calculated over all the distance constraints or calculated for violations only?

Returns:

StrColumn

getMaximumTorsionAngleConstraintViolation

public FloatColumn getMaximumTorsionAngleConstraintViolation()

The maximum torsion angle constraint violation for the ensemble.

Returns:

FloatColumn

getAverageTorsionAngleConstraintViolation

public FloatColumn getAverageTorsionAngleConstraintViolation()

The average torsion angle constraint violation for the ensemble.

Returns:

FloatColumn

getTorsionAngleConstraintViolationMethod

public StrColumn getTorsionAngleConstraintViolationMethod()

This item describes the method used to calculate the torsion angle constraint violation statistics. i.e. are the entered values based on all torsion angle or calculated for violations only?

Returns:

StrColumn