Class DiffrnReflns

  • 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.
    • Constructor Detail

      • DiffrnReflns

        public DiffrnReflns​(String name,
                            int rowCount,
                            Object[] encodedColumns)
      • DiffrnReflns

        public DiffrnReflns​(String name)
    • Method Detail

      • 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