org.rcsb.cif.schema.core.ReflnsClass Maven / Gradle / Ivy
package org.rcsb.cif.schema.core;
import org.rcsb.cif.model.*;
import org.rcsb.cif.schema.*;
import javax.annotation.Generated;
/**
* The CATEGORY of data items which specify the properties of reflections
* in specific classes of reflections.
*/
@Generated("org.rcsb.cif.schema.generator.SchemaGenerator")
public class ReflnsClass extends DelegatingCategory.DelegatingCifCoreCategory {
private static final String NAME = "reflns_class";
public ReflnsClass(CifCoreBlock parentBlock) {
super(NAME, parentBlock);
}
/**
* Code identifying a reflection class.
* @return StrColumn
*/
public StrColumn getCode() {
return new DelegatingStrColumn(parentBlock.getColumn("reflns_class_code"));
}
/**
* Highest resolution for the reflections in this class.
* This corresponds to the smallest interplanar d value.
* @return FloatColumn
*/
public FloatColumn getDResHigh() {
return new DelegatingFloatColumn(parentBlock.getColumn("reflns_class_d_res_high"));
}
/**
* Lowest resolution for the reflections in this class.
* This corresponds to the largest interplanar d value.
* @return FloatColumn
*/
public FloatColumn getDResLow() {
return new DelegatingFloatColumn(parentBlock.getColumn("reflns_class_d_res_low"));
}
/**
* Description of a reflection class.
* @return StrColumn
*/
public StrColumn getDescription() {
return new DelegatingStrColumn(parentBlock.getColumn("reflns_class_description"));
}
/**
* 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.
* @return IntColumn
*/
public IntColumn getNumberGt() {
return new DelegatingIntColumn(parentBlock.getColumn("reflns_class_number_gt"));
}
/**
* 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.
* @return IntColumn
*/
public IntColumn getNumberTotal() {
return new DelegatingIntColumn(parentBlock.getColumn("reflns_class_number_total"));
}
/**
* 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
* @return FloatColumn
*/
public FloatColumn getRFactorAll() {
return new DelegatingFloatColumn(parentBlock.getColumn("reflns_class_r_factor_all"));
}
/**
* 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
* @return FloatColumn
*/
public FloatColumn getRFactorGt() {
return new DelegatingFloatColumn(parentBlock.getColumn("reflns_class_r_factor_gt"));
}
/**
* 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
* @return FloatColumn
*/
public FloatColumn getRFsqdFactor() {
return new DelegatingFloatColumn(parentBlock.getColumn("reflns_class_r_fsqd_factor"));
}
/**
* 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
* @return FloatColumn
*/
public FloatColumn getRIFactor() {
return new DelegatingFloatColumn(parentBlock.getColumn("reflns_class_r_i_factor"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getWrFactorAll() {
return new DelegatingFloatColumn(parentBlock.getColumn("reflns_class_wr_factor_all"));
}
}