Package org.rcsb.cif.schema.mm

Class DiffrnReflns

java.lang.Object
org.rcsb.cif.schema.DelegatingCategory
org.rcsb.cif.schema.mm.DiffrnReflns
All Implemented Interfaces:
Category
@Generated("org.rcsb.cif.schema.generator.SchemaGenerator")
public class DiffrnReflns
extends DelegatingCategory
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.

  • Constructor Details

  • Method Details

    • createDelegate

      protected Column createDelegate​(String columnName, Column column)
      Overrides:
      createDelegate in class DelegatingCategory

    • 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

    • getAvSigmaIOverNetI

      public FloatColumn getAvSigmaIOverNetI()
      Measure [sum|sigma(I)|/sum|net(I)|] for all measured reflections.
      Returns:
      FloatColumn

    • getDiffrnId

      public StrColumn getDiffrnId()
      This data item is a pointer to _diffrn.id in the DIFFRN category.
      Returns:
      StrColumn

    • getLimitHMax

      public IntColumn getLimitHMax()
      The maximum value of the Miller index h for the reflection data specified by _diffrn_refln.index_h.
      Returns:
      IntColumn

    • getLimitHMin

      public IntColumn getLimitHMin()
      The minimum value of the Miller index h for the reflection data specified by _diffrn_refln.index_h.
      Returns:
      IntColumn

    • getLimitKMax

      public IntColumn getLimitKMax()
      The maximum value of the Miller index k for the reflection data specified by _diffrn_refln.index_k.
      Returns:
      IntColumn

    • getLimitKMin

      public IntColumn getLimitKMin()
      The minimum value of the Miller index k for the reflection data specified by _diffrn_refln.index_k.
      Returns:
      IntColumn

    • getLimitLMax

      public IntColumn getLimitLMax()
      The maximum value of the Miller index l for the reflection data specified by _diffrn_refln.index_l.
      Returns:
      IntColumn

    • getLimitLMin

      public IntColumn getLimitLMin()
      The minimum value of the Miller index l for the reflection data specified by _diffrn_refln.index_l.
      Returns:
      IntColumn

    • getNumber

      public IntColumn getNumber()
      The total number of measured intensities, excluding reflections that are classified as systematically absent.
      Returns:
      IntColumn

    • getReductionProcess

      public StrColumn getReductionProcess()
      A description of the process used to reduce the intensity data into structure-factor magnitudes.
      Returns:
      StrColumn

    • getThetaMax

      public FloatColumn getThetaMax()
      Maximum theta angle in degrees for the measured diffraction intensities.
      Returns:
      FloatColumn

    • getThetaMin

      public FloatColumn getThetaMin()
      Minimum theta angle in degrees for the measured diffraction intensities.
      Returns:
      FloatColumn

    • 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

    • 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

    • 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

    • 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

    • 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

    • 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

    • 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

    • 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

    • 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

    • getAvUnetI_netI

      public FloatColumn getAvUnetI_netI()
      Measure [sum u(net I)|/sum|net I|] for all measured reflections.
      Returns:
      FloatColumn

    • getPdbxDResLow

      public FloatColumn getPdbxDResLow()
      The lowest resolution for the interplanar spacings in the reflection data set. This is the largest d value.
      Returns:
      FloatColumn

    • getPdbxDResHigh

      public FloatColumn getPdbxDResHigh()
      The highest resolution for the interplanar spacings in the reflection data set. This is the smallest d value.
      Returns:
      FloatColumn

    • 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

    • 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

    • getPdbxRsymValue

      public FloatColumn getPdbxRsymValue()
      The R factor for averaging the symmetry related reflections to a unique data set.
      Returns:
      FloatColumn

    • getPdbxChiSquared

      public FloatColumn getPdbxChiSquared()
      Overall Chi-squared statistic for the data set.
      Returns:
      FloatColumn

    • getPdbxRedundancy

      public FloatColumn getPdbxRedundancy()
      The overall redundancy for the data set.
      Returns:
      FloatColumn

    • 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

    • 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

    • getPdbxNumberObs

      public IntColumn getPdbxNumberObs()
      The number of reflections satisfying the observation criterion as in _diffrn_reflns.pdbx_observed_criterion
      Returns:
      IntColumn