Package org.rcsb.cif.schema.core

Class Refln

java.lang.Object
org.rcsb.cif.schema.DelegatingCategory.DelegatingCifCoreCategory
org.rcsb.cif.schema.core.Refln
All Implemented Interfaces:
Category
@Generated("org.rcsb.cif.schema.generator.SchemaGenerator")
public class Refln
extends DelegatingCategory.DelegatingCifCoreCategory
The CATEGORY of data items used to describe the reflection data used in the refinement of a crystallographic structure model.

  • Constructor Details

  • Method Details

    • getACalc

      public FloatColumn getACalc()
      The calculated real structure-factor component A =|Fcalc|cos(phase)
      Returns:
      FloatColumn

    • getAMeas

      public FloatColumn getAMeas()
      The measured real structure-factor component A =|Fmeas|cos(phase)
      Returns:
      FloatColumn

    • getBCalc

      public FloatColumn getBCalc()
      The calculated imaginary structure-factor component B =|Fcalc|sin(phase)
      Returns:
      FloatColumn

    • getBMeas

      public FloatColumn getBMeas()
      The measured imaginary structure-factor component B =|Fmeas|sin(phase)
      Returns:
      FloatColumn

    • getClassCode

      public StrColumn getClassCode()
      Code identifying the class to which this reflection has been assigned. This code must match a value of _reflns_class.code. Reflections may be grouped into classes for a variety of purposes. For example, for modulated structures each reflection class may be defined by the number m=sum|m~i~|, where the m~i~ are the integer coefficients that, in addition to h,k,l, index the corresponding diffraction vector in the basis defined for the reciprocal lattice.
      Returns:
      StrColumn

    • getDSpacing

      public FloatColumn getDSpacing()
      The distance in angstroms between lattice planes in the crystal with the indices _refln.hkl for this reflection.
      Returns:
      FloatColumn

    • getFCalc

      public FloatColumn getFCalc()
      The structure factor amplitude for the reflection calculated from the atom site data.
      Returns:
      FloatColumn

    • getFComplex

      public StrColumn getFComplex()
      The structure factor vector for the reflection calculated from the atom site data.
      Returns:
      StrColumn

    • getFMeas

      public FloatColumn getFMeas()
      The structure factor amplitude for the reflection derived from the measured intensities.
      Returns:
      FloatColumn

    • getFSquaredCalc

      public FloatColumn getFSquaredCalc()
      The structure factor amplitude squared for the reflection calculated from the atom site data.
      Returns:
      FloatColumn

    • getFSquaredMeas

      public FloatColumn getFSquaredMeas()
      The structure factor amplitude for the reflection derived from the measured intensities.
      Returns:
      FloatColumn

    • getFom

      public FloatColumn getFom()
      The figure of merit m for this reflection. int P~alpha~ exp(i*alpha) dalpha m = -------------------------------- int P~alpha~ dalpha P~a~ = the probability that the phase angle a is correct int is taken over the range alpha = 0 to 2 pi.
      Returns:
      FloatColumn

    • getFormFactorTable

      public FloatColumn getFormFactorTable()
      Atomic scattering factor table for the scattering angle of this diffraction vector and atom types in structure.
      Returns:
      FloatColumn

    • getHkl

      public IntColumn getHkl()
      The Miller indices as a reciprocal space vector.
      Returns:
      IntColumn

    • getIndexH

      public IntColumn getIndexH()
      The index of a reciprocal space vector.
      Returns:
      IntColumn

    • getIndexK

      public IntColumn getIndexK()
      The index of a reciprocal space vector.
      Returns:
      IntColumn

    • getIndexL

      public IntColumn getIndexL()
      The index of a reciprocal space vector.
      Returns:
      IntColumn

    • getIntensityCalc

      public FloatColumn getIntensityCalc()
      The intensity of the reflection calculated from the atom site data.
      Returns:
      FloatColumn

    • getIntensityMeas

      public FloatColumn getIntensityMeas()
      The intensity of the reflection derived from the diffraction measurements.
      Returns:
      FloatColumn

    • getLpFactor

      public FloatColumn getLpFactor()
      The Lorentz-polarization factor appropriate for the instrument used to measure the diffraction intensity. This is applied to convert the net intensity into the measured F squared.
      Returns:
      FloatColumn

    • getMeanPathLengthTbar

      public FloatColumn getMeanPathLengthTbar()
      Mean path length through the crystal for this diffraction vector.
      Returns:
      FloatColumn

    • getPhaseCalc

      public FloatColumn getPhaseCalc()
      The phase of the calculated structure-factor.
      Returns:
      FloatColumn

    • getPhaseMeas

      public FloatColumn getPhaseMeas()
      The phase of the measured structure-factor. This may be derived from the atom site data if available or from the phase solution process prior to determination of the structure.
      Returns:
      FloatColumn

    • getRefinementStatus

      public StrColumn getRefinementStatus()
      Status code of reflection in the structure refinement process.
      Returns:
      StrColumn

    • getScaleGroupCode

      public StrColumn getScaleGroupCode()
      Code identifying the scale (if there is more than one scale) used convert the measured structure factor to a common absolute value.
      Returns:
      StrColumn

    • getSymmetryEpsilon

      public IntColumn getSymmetryEpsilon()
      The symmetry reinforcement factor corresponding to the number of times the reflection indices are generated identically from the space-group symmetry operations.
      Returns:
      IntColumn

    • getSymmetryMultiplicity

      public IntColumn getSymmetryMultiplicity()
      The number of reflections symmetry-equivalent under the Laue symmetry to the present reflection. In the Laue symmetry, Friedel opposites (h k l and -h -k -l) are equivalent. Tables of symmetry-equivalent reflections are available in International Tables for Crystallography, Volume A (1987), section 10.2.
      Returns:
      IntColumn

    • getWavelength

      public FloatColumn getWavelength()
      The mean wavelength in angstroms of radiation used to measure this reflection. This is an important parameter for data collected using energy-dispersive detectors or the Laue method.
      Returns:
      FloatColumn

    • getWavelengthId

      public StrColumn getWavelengthId()
      Code identifying the wavelength in DIFFRN_RADIATION_WAVELENGTH list.
      Returns:
      StrColumn

    • getFMeasSigma

      public FloatColumn getFMeasSigma()
      The standard uncertainty of the measured structure factor amplitude.
      Returns:
      FloatColumn

    • getFMeasSu

      public FloatColumn getFMeasSu()
      The standard uncertainty of the measured structure factor amplitude.
      Returns:
      FloatColumn

    • getFSquaredSigma

      public FloatColumn getFSquaredSigma()
      The standard uncertainty of the measured structure factor squared.
      Returns:
      FloatColumn

    • getFSquaredMeasSu

      public FloatColumn getFSquaredMeasSu()
      The standard uncertainty of the measured structure factor squared.
      Returns:
      FloatColumn

    • getObservedStatus

      public StrColumn getObservedStatus()
      Code indicating how the reflection was included in the refinement and R-factor calculations.
      Returns:
      StrColumn

    • getStatus

      public StrColumn getStatus()
      Code indicating how the reflection was included in the refinement and R-factor calculations.
      Returns:
      StrColumn

    • getIncludeStatus

      public StrColumn getIncludeStatus()
      Code indicating how the reflection was included in the refinement and R-factor calculations.
      Returns:
      StrColumn

    • getIntensitySigma

      public FloatColumn getIntensitySigma()
      standard uncertainty of the measured intensity.
      Returns:
      FloatColumn

    • getIntensityMeasSu

      public FloatColumn getIntensityMeasSu()
      standard uncertainty of the measured intensity.
      Returns:
      FloatColumn

    • getSintOverLambda

      public FloatColumn getSintOverLambda()
      The (sin theta)/lambda value for this reflection.
      Returns:
      FloatColumn

    • getSinThetaOverLambda

      public FloatColumn getSinThetaOverLambda()
      The (sin theta)/lambda value for this reflection.
      Returns:
      FloatColumn