Package org.rcsb.cif.model.generated

Class RefineLsRestr

java.lang.Object

org.rcsb.cif.model.BaseCategory

org.rcsb.cif.model.generated.RefineLsRestr

All Implemented Interfaces:

Category

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

Data items in the REFINE_LS_RESTR category record details about the restraints applied to various classes of parameters during the least-squares refinement.

Field Summary

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

isText, textFields

Constructor Summary

Constructors

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

Method Summary

Modifier and Type	Method	Description
StrColumn	getCriterion()	A criterion used to define a parameter value that deviates significantly from its ideal value in the model obtained by restrained least-squares refinement.
FloatColumn	getDevIdeal()	For the given parameter type, the root-mean-square deviation between the ideal values used as restraints in the least-squares refinement and the values obtained by refinement.
FloatColumn	getDevIdealTarget()	For the given parameter type, the target root-mean-square deviation between the ideal values used as restraints in the least-squares refinement and the values obtained by refinement.
IntColumn	getNumber()	The number of parameters of this type subjected to restraint in least-squares refinement.
StrColumn	getPdbxRefineId()	This data item uniquely identifies a refinement within an entry.
StrColumn	getPdbxRestraintFunction()	The functional form of the restraint function used in the least-squares refinement.
IntColumn	getRejects()	The number of parameters of this type that deviate from ideal values by more than the amount defined in _refine_ls_restr.criterion in the model obtained by restrained least-squares refinement.
StrColumn	getType()	The type of the parameter being restrained.
FloatColumn	getWeight()	The weighting value applied to this type of restraint in the least-squares refinement.

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

RefineLsRestr

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

RefineLsRestr

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

RefineLsRestr

public RefineLsRestr(String name)

Method Detail

getPdbxRefineId

public StrColumn getPdbxRefineId()

This data item uniquely identifies a refinement within an entry. _refine_ls_restr.pdbx_refine_id can be used to distinguish the results of joint refinements.

Returns:

StrColumn

getCriterion

public StrColumn getCriterion()

A criterion used to define a parameter value that deviates significantly from its ideal value in the model obtained by restrained least-squares refinement.

Returns:

StrColumn

getDevIdeal

public FloatColumn getDevIdeal()

For the given parameter type, the root-mean-square deviation between the ideal values used as restraints in the least-squares refinement and the values obtained by refinement. For instance, bond distances may deviate by 0.018 \%A (r.m.s.) from ideal values in the current model.

Returns:

FloatColumn

getDevIdealTarget

public FloatColumn getDevIdealTarget()

For the given parameter type, the target root-mean-square deviation between the ideal values used as restraints in the least-squares refinement and the values obtained by refinement.

Returns:

FloatColumn

getNumber

public IntColumn getNumber()

The number of parameters of this type subjected to restraint in least-squares refinement.

Returns:

IntColumn

getRejects

public IntColumn getRejects()

The number of parameters of this type that deviate from ideal values by more than the amount defined in _refine_ls_restr.criterion in the model obtained by restrained least-squares refinement.

Returns:

IntColumn

getType

public StrColumn getType()

The type of the parameter being restrained. Explicit sets of data values are provided for the programs PROTIN/PROLSQ (beginning with p_) and RESTRAIN (beginning with RESTRAIN_). As computer programs change, these data values are given as examples, not as an enumeration list. Computer programs that convert a data block to a refinement table will expect the exact form of the data values given here to be used.

Returns:

StrColumn

getWeight

public FloatColumn getWeight()

The weighting value applied to this type of restraint in the least-squares refinement.

Returns:

FloatColumn

getPdbxRestraintFunction

public StrColumn getPdbxRestraintFunction()

The functional form of the restraint function used in the least-squares refinement.

Returns:

StrColumn