Package org.rcsb.cif.schema.core

Class ReflnsClass

java.lang.Object
org.rcsb.cif.schema.DelegatingCategory.DelegatingCifCoreCategory
org.rcsb.cif.schema.core.ReflnsClass
All Implemented Interfaces:
Category
@Generated("org.rcsb.cif.schema.generator.SchemaGenerator")
public class ReflnsClass
extends DelegatingCategory.DelegatingCifCoreCategory
The CATEGORY of data items which specify the properties of reflections in specific classes of reflections.

  • Constructor Details

  • Method Details

    • getCode

      public StrColumn getCode()
      Code identifying a reflection class.
      Returns:
      StrColumn

    • getDResHigh

      public FloatColumn getDResHigh()
      Highest resolution for the reflections in this class. This corresponds to the smallest interpanar d value.
      Returns:
      FloatColumn

    • getDResLow

      public FloatColumn getDResLow()
      Lowest resolution for the reflections in this class. This corresponds to the largest interpanar d value.
      Returns:
      FloatColumn

    • getDescription

      public StrColumn getDescription()
      Description of a reflection class.
      Returns:
      StrColumn

    • getNumberGt

      public IntColumn getNumberGt()
      Count of reflections in this REFLN class (not the DIFFRN_REFLN set) which are significantly intense (see _reflns.threshold_expression). It may include Friedel equivalent reflections (i.e. those which are equivalent under the Laue symmetry but inequivalent under the crystal class), depending to the nature of the structure and the procedures used.
      Returns:
      IntColumn

    • getNumberTotal

      public IntColumn getNumberTotal()
      Count of reflections in this REFLN class (not the DIFFRN_REFLN set). It may include Friedel equivalent reflections (those which are equivalent under the Laue symmetry but inequivalent under the crystal class), depending to the nature of the structure and the procedures used.
      Returns:
      IntColumn

    • getRFactorAll

      public FloatColumn getRFactorAll()
      Residual factor for reflections in this class used in refinement. sum | F(meas) - F(calc) | R(F all) = ------------------------ sum | F(meas) | F(meas) = the measured structure-factor amplitudes F(calc) = the calculated structure-factor amplitudes and the sum is taken over the specified reflections
      Returns:
      FloatColumn

    • getRFactorGt

      public FloatColumn getRFactorGt()
      Residual factor for the reflections in this class judged significantly intense (i.e. greater than required by the _reflns.threshold_expression) and included in the refinement. sum | F(meas_gt) - F(calc) | R(F gt) = -------------------------------- sum | F(meas_gt) | F(meas) = the measured structure-factor amplitudes F(calc) = the calculated structure-factor amplitudes and the sum is taken over the specified reflections
      Returns:
      FloatColumn

    • getRFsqdFactor

      public FloatColumn getRFsqdFactor()
      Residual factor R(F^2^) for reflections in this class judged significantly intense (i.e. greater than required by the _reflns.threshold_expression) and included in the refinement. sum | F(meas_gt)^2^ - F(calc)^2^ | R(Fsqd gt) = ------------------------------------ sum F(meas_gt)^2^ F(meas_gt)^2^ = square of the 'observed' structure-factor F(calc )^2^ = square of the calculated structure-factor and the sum is taken over the specified reflections
      Returns:
      FloatColumn

    • getRIFactor

      public FloatColumn getRIFactor()
      Residual factor R(I) for reflections in this class judged significantly intense (i.e. greater than required by the _reflns.threshold_expression) and included in the refinement. sum | I(meas_gt) - I(calc) | R(I gt) = ---------------------------- sum | I(meas_gt) | I(meas_gt) = the net 'observed' intensity I(calc ) = the net calculated intensity and the sum is taken over the specified reflections
      Returns:
      FloatColumn

    • getWRFactorAll

      public FloatColumn getWRFactorAll()
      For each reflection class, the weighted residual factors for all reflections included in the refinement. The reflections also satisfy the resolution limits established by _reflns_class.d_res_high and _reflns_class.d_res_low. ( sum w [ Y(meas) - Y(calc) ]^2^ )^1/2^ wR = ( ------------------------------- ) ( sum w Y(meas)^2^ ) Y(meas) = the measured amplitudes specified by _refine_ls.structure_factor_coef Y(calc) = the calculated amplitudes specified by _refine_ls.structure_factor_coef w = the least-squares weights and the sum is taken over the reflections of this class.
      Returns:
      FloatColumn