Package org.rcsb.cif.model.generated
Class DiffrnReflns
- java.lang.Object
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- org.rcsb.cif.model.BaseCategory
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- org.rcsb.cif.model.generated.DiffrnReflns
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- All Implemented Interfaces:
Category
@Generated("org.rcsb.cif.generator.SchemaGenerator") public class DiffrnReflns extends BaseCategory
Data items in the DIFFRN_REFLNS category record details about the set of intensities measured in the diffraction experiment. The DIFFRN_REFLN data items refer to individual intensity measurements and must be included in looped lists. The DIFFRN_REFLNS data items specify the parameters that apply to all intensity measurements in a diffraction data set.
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Field Summary
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Fields inherited from class org.rcsb.cif.model.BaseCategory
isText, textFields
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Constructor Summary
Constructors Constructor Description DiffrnReflns(String name)DiffrnReflns(String name, int rowCount, Object[] encodedColumns)DiffrnReflns(String name, Map<String,Column> columns)
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Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method Description FloatColumngetAvREquivalents()The residual [sum|avdel(I)| / sum|av(I)|] for symmetry-equivalent reflections used to calculate the average intensity av(I).FloatColumngetAvSigmaIOverNetI()Measure [sum|sigma(I)|/sum|net(I)|] for all measured reflections.FloatColumngetAvUnetI_netI()Measure [sum u(net I)|/sum|net I|] for all measured reflections.StrColumngetDiffrnId()This data item is a pointer to _diffrn.id in the DIFFRN category.IntColumngetLimitHMax()The maximum value of the Miller index h for the reflection data specified by _diffrn_refln.index_h.IntColumngetLimitHMin()The minimum value of the Miller index h for the reflection data specified by _diffrn_refln.index_h.IntColumngetLimitKMax()The maximum value of the Miller index k for the reflection data specified by _diffrn_refln.index_k.IntColumngetLimitKMin()The minimum value of the Miller index k for the reflection data specified by _diffrn_refln.index_k.IntColumngetLimitLMax()The maximum value of the Miller index l for the reflection data specified by _diffrn_refln.index_l.IntColumngetLimitLMin()The minimum value of the Miller index l for the reflection data specified by _diffrn_refln.index_l.IntColumngetNumber()The total number of measured intensities, excluding reflections that are classified as systematically absent.FloatColumngetPdbxChiSquared()Overall Chi-squared statistic for the data set.FloatColumngetPdbxDResHigh()The highest resolution for the interplanar spacings in the reflection data set.FloatColumngetPdbxDResLow()The lowest resolution for the interplanar spacings in the reflection data set.IntColumngetPdbxNumberObs()The number of reflections satisfying the observation criterion as in _diffrn_reflns.pdbx_observed_criterionFloatColumngetPdbxObservedCriterion()The criterion used to classify a reflection as 'observed'.FloatColumngetPdbxPercentPossibleObs()The percentage of geometrically possible reflections represented by reflections that satisfy the resolution limits established by _diffrn_reflns.d_resolution_high and _diffrn_reflns.d_resolution_low and the observation limit established by _diffrn_reflns.observed_criterion.FloatColumngetPdbxRedundancy()The overall redundancy for the data set.IntColumngetPdbxRejects()The number of rejected reflections in the data set.FloatColumngetPdbxRmergeIObs()The R factor for merging the reflections that satisfy the resolution limits established by _diffrn_reflns.d_resolution_high and _diffrn_reflns.d_resolution_low and the observation limit established by _diffrn_reflns.observed_criterion.FloatColumngetPdbxRsymValue()The R factor for averaging the symmetry related reflections to a unique data set.StrColumngetReductionProcess()A description of the process used to reduce the intensity data into structure-factor magnitudes.FloatColumngetThetaMax()Maximum theta angle in degrees for the measured diffraction intensities.FloatColumngetThetaMin()Minimum theta angle in degrees for the measured diffraction intensities.FloatColumngetTransfMatrix11()The elements of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category.FloatColumngetTransfMatrix12()The elements of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category.FloatColumngetTransfMatrix13()The elements of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category.FloatColumngetTransfMatrix21()The elements of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category.FloatColumngetTransfMatrix22()The elements of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category.FloatColumngetTransfMatrix23()The elements of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category.FloatColumngetTransfMatrix31()The elements of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category.FloatColumngetTransfMatrix32()The elements of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category.FloatColumngetTransfMatrix33()The elements of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category.-
Methods inherited from class org.rcsb.cif.model.BaseCategory
getBinaryColumn, getCategoryName, getColumn, getColumnNames, getRowCount, isDefined
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Methods inherited from class java.lang.Object
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
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Methods inherited from interface org.rcsb.cif.model.Category
columnNames, columns, get
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Method Detail
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getAvREquivalents
public FloatColumn getAvREquivalents()
The residual [sum|avdel(I)| / sum|av(I)|] for symmetry-equivalent reflections used to calculate the average intensity av(I). The avdel(I) term is the average absolute difference between av(I) and the individual symmetry-equivalent intensities.- Returns:
- FloatColumn
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getAvSigmaIOverNetI
public FloatColumn getAvSigmaIOverNetI()
Measure [sum|sigma(I)|/sum|net(I)|] for all measured reflections.- Returns:
- FloatColumn
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getDiffrnId
public StrColumn getDiffrnId()
This data item is a pointer to _diffrn.id in the DIFFRN category.- Returns:
- StrColumn
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getLimitHMax
public IntColumn getLimitHMax()
The maximum value of the Miller index h for the reflection data specified by _diffrn_refln.index_h.- Returns:
- IntColumn
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getLimitHMin
public IntColumn getLimitHMin()
The minimum value of the Miller index h for the reflection data specified by _diffrn_refln.index_h.- Returns:
- IntColumn
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getLimitKMax
public IntColumn getLimitKMax()
The maximum value of the Miller index k for the reflection data specified by _diffrn_refln.index_k.- Returns:
- IntColumn
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getLimitKMin
public IntColumn getLimitKMin()
The minimum value of the Miller index k for the reflection data specified by _diffrn_refln.index_k.- Returns:
- IntColumn
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getLimitLMax
public IntColumn getLimitLMax()
The maximum value of the Miller index l for the reflection data specified by _diffrn_refln.index_l.- Returns:
- IntColumn
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getLimitLMin
public IntColumn getLimitLMin()
The minimum value of the Miller index l for the reflection data specified by _diffrn_refln.index_l.- Returns:
- IntColumn
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getNumber
public IntColumn getNumber()
The total number of measured intensities, excluding reflections that are classified as systematically absent.- Returns:
- IntColumn
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getReductionProcess
public StrColumn getReductionProcess()
A description of the process used to reduce the intensity data into structure-factor magnitudes.- Returns:
- StrColumn
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getThetaMax
public FloatColumn getThetaMax()
Maximum theta angle in degrees for the measured diffraction intensities.- Returns:
- FloatColumn
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getThetaMin
public FloatColumn getThetaMin()
Minimum theta angle in degrees for the measured diffraction intensities.- Returns:
- FloatColumn
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getTransfMatrix11
public FloatColumn getTransfMatrix11()
The elements of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category.- Returns:
- FloatColumn
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getTransfMatrix12
public FloatColumn getTransfMatrix12()
The elements of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category.- Returns:
- FloatColumn
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getTransfMatrix13
public FloatColumn getTransfMatrix13()
The elements of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category.- Returns:
- FloatColumn
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getTransfMatrix21
public FloatColumn getTransfMatrix21()
The elements of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category.- Returns:
- FloatColumn
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getTransfMatrix22
public FloatColumn getTransfMatrix22()
The elements of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category.- Returns:
- FloatColumn
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getTransfMatrix23
public FloatColumn getTransfMatrix23()
The elements of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category.- Returns:
- FloatColumn
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getTransfMatrix31
public FloatColumn getTransfMatrix31()
The elements of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category.- Returns:
- FloatColumn
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getTransfMatrix32
public FloatColumn getTransfMatrix32()
The elements of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category.- Returns:
- FloatColumn
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getTransfMatrix33
public FloatColumn getTransfMatrix33()
The elements of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category.- Returns:
- FloatColumn
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getAvUnetI_netI
public FloatColumn getAvUnetI_netI()
Measure [sum u(net I)|/sum|net I|] for all measured reflections.- Returns:
- FloatColumn
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getPdbxDResLow
public FloatColumn getPdbxDResLow()
The lowest resolution for the interplanar spacings in the reflection data set. This is the largest d value.- Returns:
- FloatColumn
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getPdbxDResHigh
public FloatColumn getPdbxDResHigh()
The highest resolution for the interplanar spacings in the reflection data set. This is the smallest d value.- Returns:
- FloatColumn
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getPdbxPercentPossibleObs
public FloatColumn getPdbxPercentPossibleObs()
The percentage of geometrically possible reflections represented by reflections that satisfy the resolution limits established by _diffrn_reflns.d_resolution_high and _diffrn_reflns.d_resolution_low and the observation limit established by _diffrn_reflns.observed_criterion.- Returns:
- FloatColumn
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getPdbxRmergeIObs
public FloatColumn getPdbxRmergeIObs()
The R factor for merging the reflections that satisfy the resolution limits established by _diffrn_reflns.d_resolution_high and _diffrn_reflns.d_resolution_low and the observation limit established by _diffrn_reflns.observed_criterion. Rmerge(I) = [sum~i~(sum~j~|I~j~ - |)] / [sum~i~(sum~j~)] I~j~ = the intensity of the jth observation of reflection i = the mean of the amplitudes of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection- Returns:
- FloatColumn
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getPdbxRsymValue
public FloatColumn getPdbxRsymValue()
The R factor for averaging the symmetry related reflections to a unique data set.- Returns:
- FloatColumn
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getPdbxChiSquared
public FloatColumn getPdbxChiSquared()
Overall Chi-squared statistic for the data set.- Returns:
- FloatColumn
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getPdbxRedundancy
public FloatColumn getPdbxRedundancy()
The overall redundancy for the data set.- Returns:
- FloatColumn
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getPdbxRejects
public IntColumn getPdbxRejects()
The number of rejected reflections in the data set. The reflections may be rejected by setting the observation criterion, _diffrn_reflns.observed_criterion.- Returns:
- IntColumn
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getPdbxObservedCriterion
public FloatColumn getPdbxObservedCriterion()
The criterion used to classify a reflection as 'observed'. This criterion is usually expressed in terms of a sigma(I) or sigma(F) threshold.- Returns:
- FloatColumn
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getPdbxNumberObs
public IntColumn getPdbxNumberObs()
The number of reflections satisfying the observation criterion as in _diffrn_reflns.pdbx_observed_criterion- Returns:
- IntColumn
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