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package org.rcsb.cif.schema.mm;
import org.rcsb.cif.model.*;
import org.rcsb.cif.schema.*;
import javax.annotation.Generated;
/**
* Data items in the REFLNS category record details about the
* reflection data used to determine the ATOM_SITE data items.
*
* The REFLN data items refer to individual reflections and must
* be included in looped lists.
*
* The REFLNS data items specify the parameters that apply to all
* reflections. The REFLNS data items are not looped.
*/
@Generated("org.rcsb.cif.schema.generator.SchemaGenerator")
public class Reflns extends DelegatingCategory {
public Reflns(Category delegate) {
super(delegate);
}
@Override
protected Column createDelegate(String columnName, Column column) {
switch (columnName) {
case "B_iso_Wilson_estimate":
return getBIsoWilsonEstimate();
case "entry_id":
return getEntryId();
case "data_reduction_details":
return getDataReductionDetails();
case "data_reduction_method":
return getDataReductionMethod();
case "d_resolution_high":
return getDResolutionHigh();
case "d_resolution_low":
return getDResolutionLow();
case "details":
return getDetails();
case "limit_h_max":
return getLimitHMax();
case "limit_h_min":
return getLimitHMin();
case "limit_k_max":
return getLimitKMax();
case "limit_k_min":
return getLimitKMin();
case "limit_l_max":
return getLimitLMax();
case "limit_l_min":
return getLimitLMin();
case "number_all":
return getNumberAll();
case "number_obs":
return getNumberObs();
case "observed_criterion":
return getObservedCriterion();
case "observed_criterion_F_max":
return getObservedCriterionFMax();
case "observed_criterion_F_min":
return getObservedCriterionFMin();
case "observed_criterion_I_max":
return getObservedCriterionIMax();
case "observed_criterion_I_min":
return getObservedCriterionIMin();
case "observed_criterion_sigma_F":
return getObservedCriterionSigmaF();
case "observed_criterion_sigma_I":
return getObservedCriterionSigmaI();
case "percent_possible_obs":
return getPercentPossibleObs();
case "R_free_details":
return getRFreeDetails();
case "Rmerge_F_all":
return getRmergeFAll();
case "Rmerge_F_obs":
return getRmergeFObs();
case "Friedel_coverage":
return getFriedelCoverage();
case "number_gt":
return getNumberGt();
case "threshold_expression":
return getThresholdExpression();
case "pdbx_redundancy":
return getPdbxRedundancy();
case "pdbx_netI_over_av_sigmaI":
return getPdbxNetIOverAvSigmaI();
case "pdbx_netI_over_sigmaI":
return getPdbxNetIOverSigmaI();
case "pdbx_res_netI_over_av_sigmaI_2":
return getPdbxResNetIOverAvSigmaI2();
case "pdbx_res_netI_over_sigmaI_2":
return getPdbxResNetIOverSigmaI2();
case "pdbx_chi_squared":
return getPdbxChiSquared();
case "pdbx_scaling_rejects":
return getPdbxScalingRejects();
case "pdbx_d_res_high_opt":
return getPdbxDResHighOpt();
case "pdbx_d_res_low_opt":
return getPdbxDResLowOpt();
case "pdbx_d_res_opt_method":
return getPdbxDResOptMethod();
case "phase_calculation_details":
return getPhaseCalculationDetails();
case "pdbx_Rrim_I_all":
return getPdbxRrimIAll();
case "pdbx_Rpim_I_all":
return getPdbxRpimIAll();
case "pdbx_d_opt":
return getPdbxDOpt();
case "pdbx_number_measured_all":
return getPdbxNumberMeasuredAll();
case "pdbx_diffrn_id":
return getPdbxDiffrnId();
case "pdbx_ordinal":
return getPdbxOrdinal();
case "pdbx_CC_half":
return getPdbxCCHalf();
case "pdbx_CC_star":
return getPdbxCCStar();
case "pdbx_R_split":
return getPdbxRSplit();
case "pdbx_redundancy_reflns_obs":
return getPdbxRedundancyReflnsObs();
case "pdbx_number_anomalous":
return getPdbxNumberAnomalous();
case "pdbx_Rrim_I_all_anomalous":
return getPdbxRrimIAllAnomalous();
case "pdbx_Rpim_I_all_anomalous":
return getPdbxRpimIAllAnomalous();
case "pdbx_Rmerge_I_anomalous":
return getPdbxRmergeIAnomalous();
case "pdbx_Rmerge_I_obs":
return getPdbxRmergeIObs();
case "pdbx_Rmerge_I_all":
return getPdbxRmergeIAll();
case "pdbx_Rsym_value":
return getPdbxRsymValue();
case "pdbx_aniso_diffraction_limit_axis_1_ortho[1]":
return getPdbxAnisoDiffractionLimitAxis1Ortho1();
case "pdbx_aniso_diffraction_limit_axis_1_ortho[2]":
return getPdbxAnisoDiffractionLimitAxis1Ortho2();
case "pdbx_aniso_diffraction_limit_axis_1_ortho[3]":
return getPdbxAnisoDiffractionLimitAxis1Ortho3();
case "pdbx_aniso_diffraction_limit_axis_2_ortho[1]":
return getPdbxAnisoDiffractionLimitAxis2Ortho1();
case "pdbx_aniso_diffraction_limit_axis_2_ortho[2]":
return getPdbxAnisoDiffractionLimitAxis2Ortho2();
case "pdbx_aniso_diffraction_limit_axis_2_ortho[3]":
return getPdbxAnisoDiffractionLimitAxis2Ortho3();
case "pdbx_aniso_diffraction_limit_axis_3_ortho[1]":
return getPdbxAnisoDiffractionLimitAxis3Ortho1();
case "pdbx_aniso_diffraction_limit_axis_3_ortho[2]":
return getPdbxAnisoDiffractionLimitAxis3Ortho2();
case "pdbx_aniso_diffraction_limit_axis_3_ortho[3]":
return getPdbxAnisoDiffractionLimitAxis3Ortho3();
case "pdbx_aniso_diffraction_limit_1":
return getPdbxAnisoDiffractionLimit1();
case "pdbx_aniso_diffraction_limit_2":
return getPdbxAnisoDiffractionLimit2();
case "pdbx_aniso_diffraction_limit_3":
return getPdbxAnisoDiffractionLimit3();
case "pdbx_aniso_B_tensor_eigenvector_1_ortho[1]":
return getPdbxAnisoBTensorEigenvector1Ortho1();
case "pdbx_aniso_B_tensor_eigenvector_1_ortho[2]":
return getPdbxAnisoBTensorEigenvector1Ortho2();
case "pdbx_aniso_B_tensor_eigenvector_1_ortho[3]":
return getPdbxAnisoBTensorEigenvector1Ortho3();
case "pdbx_aniso_B_tensor_eigenvector_2_ortho[1]":
return getPdbxAnisoBTensorEigenvector2Ortho1();
case "pdbx_aniso_B_tensor_eigenvector_2_ortho[2]":
return getPdbxAnisoBTensorEigenvector2Ortho2();
case "pdbx_aniso_B_tensor_eigenvector_2_ortho[3]":
return getPdbxAnisoBTensorEigenvector2Ortho3();
case "pdbx_aniso_B_tensor_eigenvector_3_ortho[1]":
return getPdbxAnisoBTensorEigenvector3Ortho1();
case "pdbx_aniso_B_tensor_eigenvector_3_ortho[2]":
return getPdbxAnisoBTensorEigenvector3Ortho2();
case "pdbx_aniso_B_tensor_eigenvector_3_ortho[3]":
return getPdbxAnisoBTensorEigenvector3Ortho3();
case "pdbx_aniso_B_tensor_eigenvalue_1":
return getPdbxAnisoBTensorEigenvalue1();
case "pdbx_aniso_B_tensor_eigenvalue_2":
return getPdbxAnisoBTensorEigenvalue2();
case "pdbx_aniso_B_tensor_eigenvalue_3":
return getPdbxAnisoBTensorEigenvalue3();
case "pdbx_orthogonalization_convention":
return getPdbxOrthogonalizationConvention();
case "pdbx_percent_possible_ellipsoidal":
return getPdbxPercentPossibleEllipsoidal();
case "pdbx_percent_possible_spherical":
return getPdbxPercentPossibleSpherical();
case "pdbx_percent_possible_ellipsoidal_anomalous":
return getPdbxPercentPossibleEllipsoidalAnomalous();
case "pdbx_percent_possible_spherical_anomalous":
return getPdbxPercentPossibleSphericalAnomalous();
case "pdbx_redundancy_anomalous":
return getPdbxRedundancyAnomalous();
case "pdbx_CC_half_anomalous":
return getPdbxCCHalfAnomalous();
case "pdbx_absDiff_over_sigma_anomalous":
return getPdbxAbsDiffOverSigmaAnomalous();
case "pdbx_percent_possible_anomalous":
return getPdbxPercentPossibleAnomalous();
case "pdbx_observed_signal_threshold":
return getPdbxObservedSignalThreshold();
case "pdbx_signal_type":
return getPdbxSignalType();
case "pdbx_signal_details":
return getPdbxSignalDetails();
case "pdbx_signal_software_id":
return getPdbxSignalSoftwareId();
case "pdbx_CC_split_method":
return getPdbxCCSplitMethod();
default:
return new DelegatingColumn(column);
}
}
/**
* The value of the overall isotropic displacement parameter
* estimated from the slope of the Wilson plot.
* @return FloatColumn
*/
public FloatColumn getBIsoWilsonEstimate() {
return delegate.getColumn("B_iso_Wilson_estimate", DelegatingFloatColumn::new);
}
/**
* This data item is a pointer to _entry.id in the ENTRY category.
* @return StrColumn
*/
public StrColumn getEntryId() {
return delegate.getColumn("entry_id", DelegatingStrColumn::new);
}
/**
* A description of special aspects of the data-reduction
* procedures.
* @return StrColumn
*/
public StrColumn getDataReductionDetails() {
return delegate.getColumn("data_reduction_details", DelegatingStrColumn::new);
}
/**
* The method used for data reduction.
*
* Note that this is not the computer program used, which is
* described in the SOFTWARE category, but the method
* itself.
*
* This data item should be used to describe significant
* methodological options used within the data-reduction programs.
* @return StrColumn
*/
public StrColumn getDataReductionMethod() {
return delegate.getColumn("data_reduction_method", DelegatingStrColumn::new);
}
/**
* The smallest value in angstroms for the interplanar spacings
* for the reflection data. This is called the highest resolution.
* @return FloatColumn
*/
public FloatColumn getDResolutionHigh() {
return delegate.getColumn("d_resolution_high", DelegatingFloatColumn::new);
}
/**
* The largest value in angstroms for the interplanar spacings
* for the reflection data. This is called the lowest resolution.
* @return FloatColumn
*/
public FloatColumn getDResolutionLow() {
return delegate.getColumn("d_resolution_low", DelegatingFloatColumn::new);
}
/**
* A description of reflection data not covered by other data
* names. This should include details of the Friedel pairs.
* @return StrColumn
*/
public StrColumn getDetails() {
return delegate.getColumn("details", DelegatingStrColumn::new);
}
/**
* Maximum value of the Miller index h for the reflection data. This
* need not have the same value as _diffrn_reflns.limit_h_max.
* @return IntColumn
*/
public IntColumn getLimitHMax() {
return delegate.getColumn("limit_h_max", DelegatingIntColumn::new);
}
/**
* Minimum value of the Miller index h for the reflection data. This
* need not have the same value as _diffrn_reflns.limit_h_min.
* @return IntColumn
*/
public IntColumn getLimitHMin() {
return delegate.getColumn("limit_h_min", DelegatingIntColumn::new);
}
/**
* Maximum value of the Miller index k for the reflection data. This
* need not have the same value as _diffrn_reflns.limit_k_max.
* @return IntColumn
*/
public IntColumn getLimitKMax() {
return delegate.getColumn("limit_k_max", DelegatingIntColumn::new);
}
/**
* Minimum value of the Miller index k for the reflection data. This
* need not have the same value as _diffrn_reflns.limit_k_min.
* @return IntColumn
*/
public IntColumn getLimitKMin() {
return delegate.getColumn("limit_k_min", DelegatingIntColumn::new);
}
/**
* Maximum value of the Miller index l for the reflection data. This
* need not have the same value as _diffrn_reflns.limit_l_max.
* @return IntColumn
*/
public IntColumn getLimitLMax() {
return delegate.getColumn("limit_l_max", DelegatingIntColumn::new);
}
/**
* Minimum value of the Miller index l for the reflection data. This
* need not have the same value as _diffrn_reflns.limit_l_min.
* @return IntColumn
*/
public IntColumn getLimitLMin() {
return delegate.getColumn("limit_l_min", DelegatingIntColumn::new);
}
/**
* The total number of reflections in the REFLN list (not the
* DIFFRN_REFLN list). This number may contain Friedel-equivalent
* reflections according to the nature of the structure and the
* procedures used. The item _reflns.details describes the
* reflection data.
* @return IntColumn
*/
public IntColumn getNumberAll() {
return delegate.getColumn("number_all", DelegatingIntColumn::new);
}
/**
* The number of reflections in the REFLN list (not the DIFFRN_REFLN
* list) classified as observed (see _reflns.observed_criterion).
* This number may contain Friedel-equivalent reflections according
* to the nature of the structure and the procedures used.
* @return IntColumn
*/
public IntColumn getNumberObs() {
return delegate.getColumn("number_obs", DelegatingIntColumn::new);
}
/**
* The criterion used to classify a reflection as 'observed'. This
* criterion is usually expressed in terms of a sigma(I) or
* sigma(F) threshold.
* @return StrColumn
*/
public StrColumn getObservedCriterion() {
return delegate.getColumn("observed_criterion", DelegatingStrColumn::new);
}
/**
* The criterion used to classify a reflection as 'observed'
* expressed as an upper limit for the value of F.
* @return FloatColumn
*/
public FloatColumn getObservedCriterionFMax() {
return delegate.getColumn("observed_criterion_F_max", DelegatingFloatColumn::new);
}
/**
* The criterion used to classify a reflection as 'observed'
* expressed as a lower limit for the value of F.
* @return FloatColumn
*/
public FloatColumn getObservedCriterionFMin() {
return delegate.getColumn("observed_criterion_F_min", DelegatingFloatColumn::new);
}
/**
* The criterion used to classify a reflection as 'observed'
* expressed as an upper limit for the value of I.
* @return FloatColumn
*/
public FloatColumn getObservedCriterionIMax() {
return delegate.getColumn("observed_criterion_I_max", DelegatingFloatColumn::new);
}
/**
* The criterion used to classify a reflection as 'observed'
* expressed as a lower limit for the value of I.
* @return FloatColumn
*/
public FloatColumn getObservedCriterionIMin() {
return delegate.getColumn("observed_criterion_I_min", DelegatingFloatColumn::new);
}
/**
* The criterion used to classify a reflection as 'observed'
* expressed as a multiple of the value of sigma(F).
* @return FloatColumn
*/
public FloatColumn getObservedCriterionSigmaF() {
return delegate.getColumn("observed_criterion_sigma_F", DelegatingFloatColumn::new);
}
/**
* The criterion used to classify a reflection as 'observed'
* expressed as a multiple of the value of sigma(I).
* @return FloatColumn
*/
public FloatColumn getObservedCriterionSigmaI() {
return delegate.getColumn("observed_criterion_sigma_I", DelegatingFloatColumn::new);
}
/**
* The percentage of geometrically possible reflections represented
* by reflections that satisfy the resolution limits established
* by _reflns.d_resolution_high and _reflns.d_resolution_low and
* the observation limit established by
* _reflns.observed_criterion.
* @return FloatColumn
*/
public FloatColumn getPercentPossibleObs() {
return delegate.getColumn("percent_possible_obs", DelegatingFloatColumn::new);
}
/**
* A description of the method by which a subset of reflections was
* selected for exclusion from refinement so as to be used in the
* calculation of a 'free' R factor.
* @return StrColumn
*/
public StrColumn getRFreeDetails() {
return delegate.getColumn("R_free_details", DelegatingStrColumn::new);
}
/**
* Residual factor Rmerge for all reflections that satisfy the
* resolution limits established by _reflns.d_resolution_high
* and _reflns.d_resolution_low.
*
* sum~i~(sum~j~|F~j~ - <F>|)
* Rmerge(F) = --------------------------
* sum~i~(sum~j~<F>)
*
* F~j~ = the amplitude of the jth observation of reflection i
* <F> = 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
* @return FloatColumn
*/
public FloatColumn getRmergeFAll() {
return delegate.getColumn("Rmerge_F_all", DelegatingFloatColumn::new);
}
/**
* Residual factor Rmerge for reflections that satisfy the
* resolution limits established by _reflns.d_resolution_high
* and _reflns.d_resolution_low and the observation limit
* established by _reflns.observed_criterion.
*
* sum~i~(sum~j~|F~j~ - <F>|)
* Rmerge(F) = --------------------------
* sum~i~(sum~j~<F>)
*
* F~j~ = the amplitude of the jth observation of reflection i
* <F> = 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
* @return FloatColumn
*/
public FloatColumn getRmergeFObs() {
return delegate.getColumn("Rmerge_F_obs", DelegatingFloatColumn::new);
}
/**
* The proportion of Friedel-related reflections present in
* the number of 'independent' reflections specified by
* the item _reflns.number_all.
*
* This proportion is calculated as the ratio:
*
* [N(Crystal class) - N(Laue symmetry)] / N(Laue symmetry)
*
* where, working from the DIFFRN_REFLN list,
*
* N(Crystal class) is the number of reflections obtained on
* averaging under the symmetry of the crystal class
* N(Laue symmetry) is the number of reflections obtained on
* averaging under the Laue symmetry.
*
* Examples:
* (a) For centrosymmetric structures, the value of
* _reflns.Friedel_coverage is
* necessarily equal to 0.0, as the crystal class
* is identical to the Laue symmetry.
* (b) For whole-sphere data for a crystal in the space
* group P1, _reflns.Friedel_coverage is equal to 1.0,
* as no reflection h k l is equivalent to -h -k -l
* in the crystal class and all Friedel pairs
* {h k l; -h -k -l} have been measured.
* (c) For whole-sphere data in space group Pmm2,
* _reflns.Friedel_coverage
* will be < 1.0 because although reflections h k l and
* -h -k -l are not equivalent when h k l indices are
* nonzero, they are when l=0.
* (d) For a crystal in space group Pmm2, measurements of the
* two inequivalent octants h >= 0, k >=0, l lead to the
* same value as in (c), whereas measurements of the
* two equivalent octants h >= 0, k, l >= 0 will lead to
* a zero value for _reflns.Friedel_coverage.
* @return FloatColumn
*/
public FloatColumn getFriedelCoverage() {
return delegate.getColumn("Friedel_coverage", DelegatingFloatColumn::new);
}
/**
* The number of reflections in the REFLN list (not the
* DIFFRN_REFLN list) that are significantly intense, satisfying
* the criterion specified by _reflns.threshold_expression. This may
* include Friedel-equivalent reflections (i.e. those which are
* symmetry-equivalent under the Laue symmetry but inequivalent
* under the crystal class) according to the nature of the
* structure and the procedures used. Any special characteristics
* of the reflections included in the REFLN list should be
* described using the item _reflns.details.
* @return IntColumn
*/
public IntColumn getNumberGt() {
return delegate.getColumn("number_gt", DelegatingIntColumn::new);
}
/**
* The threshold, usually based on multiples of u(I), u(F^2^)
* or u(F), that serves to identify significantly intense
* reflections, the number of which is given by _reflns.number_gt.
* These reflections are used in the calculation of
* _refine.ls_R_factor_gt.
* @return StrColumn
*/
public StrColumn getThresholdExpression() {
return delegate.getColumn("threshold_expression", DelegatingStrColumn::new);
}
/**
* Overall redundancy for this data set.
* @return FloatColumn
*/
public FloatColumn getPdbxRedundancy() {
return delegate.getColumn("pdbx_redundancy", DelegatingFloatColumn::new);
}
/**
* The ratio of the average intensity to the average uncertainty,
* <I>/<sigma(I)>.
* @return FloatColumn
*/
public FloatColumn getPdbxNetIOverAvSigmaI() {
return delegate.getColumn("pdbx_netI_over_av_sigmaI", DelegatingFloatColumn::new);
}
/**
* The mean of the ratio of the intensities to their
* standard uncertainties, <I/sigma(I)>.
* @return FloatColumn
*/
public FloatColumn getPdbxNetIOverSigmaI() {
return delegate.getColumn("pdbx_netI_over_sigmaI", DelegatingFloatColumn::new);
}
/**
* Resolution (angstrom) for reflections with <I>/<sigma(I)> = 2.
* @return FloatColumn
*/
public FloatColumn getPdbxResNetIOverAvSigmaI2() {
return delegate.getColumn("pdbx_res_netI_over_av_sigmaI_2", DelegatingFloatColumn::new);
}
/**
* Resolution (angstroms) for reflections with <I/sigma(I)> = 2.
* @return FloatColumn
*/
public FloatColumn getPdbxResNetIOverSigmaI2() {
return delegate.getColumn("pdbx_res_netI_over_sigmaI_2", DelegatingFloatColumn::new);
}
/**
* Overall Chi-squared statistic.
* @return FloatColumn
*/
public FloatColumn getPdbxChiSquared() {
return delegate.getColumn("pdbx_chi_squared", DelegatingFloatColumn::new);
}
/**
* Number of reflections rejected in scaling operations.
* @return IntColumn
*/
public IntColumn getPdbxScalingRejects() {
return delegate.getColumn("pdbx_scaling_rejects", DelegatingIntColumn::new);
}
/**
* The highest optical resolution for this reflection data set
* as determined by computational method _reflns.pdbx_d_res_opt_method.
* @return FloatColumn
*/
public FloatColumn getPdbxDResHighOpt() {
return delegate.getColumn("pdbx_d_res_high_opt", DelegatingFloatColumn::new);
}
/**
* The lowest optical resolution for this reflection data set
* as determined by computational method _reflns.pdbx_d_res_opt_method.
* @return FloatColumn
*/
public FloatColumn getPdbxDResLowOpt() {
return delegate.getColumn("pdbx_d_res_low_opt", DelegatingFloatColumn::new);
}
/**
* The computational method used to determine the optical
* resolution limits _reflns.pdbx_d_res_high_opt and
* _reflns.pdbx_d_res_low_opt.
* @return StrColumn
*/
public StrColumn getPdbxDResOptMethod() {
return delegate.getColumn("pdbx_d_res_opt_method", DelegatingStrColumn::new);
}
/**
* The value of _reflns.phase_calculation_details describes a
* special details about calculation of phases in _refln.phase_calc.
* @return StrColumn
*/
public StrColumn getPhaseCalculationDetails() {
return delegate.getColumn("phase_calculation_details", DelegatingStrColumn::new);
}
/**
* The redundancy-independent merging R factor value Rrim,
* also denoted Rmeas, for merging all intensities in this
* data set.
*
* sum~i~ [N~i~/(N~i~ - 1)]1/2^ sum~j~ | I~j~ - <I~i~> |
* Rrim = ----------------------------------------------------
* sum~i~ ( sum~j~ I~j~ )
*
* I~j~ = the intensity of the jth observation of reflection i
* <I~i~> = the mean of the intensities of all observations of
* reflection i
* N~i~ = the redundancy (the number of times reflection i
* has been measured).
*
* sum~i~ is taken over all reflections
* sum~j~ is taken over all observations of each reflection.
*
* Ref: Diederichs, K. & Karplus, P. A. (1997). Nature Struct.
* Biol. 4, 269-275.
* Weiss, M. S. & Hilgenfeld, R. (1997). J. Appl. Cryst.
* 30, 203-205.
* Weiss, M. S. (2001). J. Appl. Cryst. 34, 130-135.
* @return FloatColumn
*/
public FloatColumn getPdbxRrimIAll() {
return delegate.getColumn("pdbx_Rrim_I_all", DelegatingFloatColumn::new);
}
/**
* The precision-indicating merging R factor value Rpim,
* for merging all intensities in this data set.
*
* sum~i~ [1/(N~i~ - 1)]1/2^ sum~j~ | I~j~ - <I~i~> |
* Rpim = --------------------------------------------------
* sum~i~ ( sum~j~ I~j~ )
*
* I~j~ = the intensity of the jth observation of reflection i
* <I~i~> = the mean of the intensities of all observations
* of reflection i
* N~i~ = the redundancy (the number of times reflection i
* has been measured).
*
* sum~i~ is taken over all reflections
* sum~j~ is taken over all observations of each reflection.
*
* Ref: Diederichs, K. & Karplus, P. A. (1997). Nature Struct.
* Biol. 4, 269-275.
* Weiss, M. S. & Hilgenfeld, R. (1997). J. Appl. Cryst.
* 30, 203-205.
* Weiss, M. S. (2001). J. Appl. Cryst. 34, 130-135.
* @return FloatColumn
*/
public FloatColumn getPdbxRpimIAll() {
return delegate.getColumn("pdbx_Rpim_I_all", DelegatingFloatColumn::new);
}
/**
* The optical resolution of the data set, d(opt), is the
* expected minimum distance between two resolved peaks in
* an electron-density map.
*
* d(opt) = {2[sigma(Patt)2^ + sigma(sph)2^]}1/2^
*
* sigma(Patt) = standard deviation of the Gaussian function
* fitted to the Patterson origin peak
* sigma(sph) = standard deviation of the Gaussian function
* fitted to the origin peak of the spherical
* interference function, representing the Fourier
* transform of a sphere with radius 1/dmin
* dmin = nominal resolution (_reflns.d_resolution_high)
*
* Ref: Vaguine, A. A., Richelle, J. & Wodak, S. J. (1999).
* Acta Cryst. D55, 191-205.
* (see also http://www.ysbl.york.ac.uk/~alexei/sfcheck.html)
* Weiss, M. S. (2001). J. Appl. Cryst. 34, 130-135.
* @return FloatColumn
*/
public FloatColumn getPdbxDOpt() {
return delegate.getColumn("pdbx_d_opt", DelegatingFloatColumn::new);
}
/**
* Total number of measured reflections.
* @return IntColumn
*/
public IntColumn getPdbxNumberMeasuredAll() {
return delegate.getColumn("pdbx_number_measured_all", DelegatingIntColumn::new);
}
/**
* An identifier for the diffraction data set for this set of summary statistics.
*
* Multiple diffraction data sets entered as a comma separated list.
* @return StrColumn
*/
public StrColumn getPdbxDiffrnId() {
return delegate.getColumn("pdbx_diffrn_id", DelegatingStrColumn::new);
}
/**
* An ordinal identifier for this set of reflection statistics.
* @return IntColumn
*/
public IntColumn getPdbxOrdinal() {
return delegate.getColumn("pdbx_ordinal", DelegatingIntColumn::new);
}
/**
* The Pearson's correlation coefficient expressed as a decimal value
* between the average intensities from randomly selected
* half-datasets.
*
* Ref: Karplus & Diederichs (2012), Science 336, 1030-33
* @return FloatColumn
*/
public FloatColumn getPdbxCCHalf() {
return delegate.getColumn("pdbx_CC_half", DelegatingFloatColumn::new);
}
/**
* Estimates the value of CC_true, the true correlation coefficient between
* the average intensities from randomly selected half-datasets.
*
* CC_star = sqrt(2*CC_half/(1+CC_half)), where both CC_star and CC_half (CC1/2)
*
* Ref: Karplus & Diederichs (2012), Science 336, 1030-33
* @return FloatColumn
*/
public FloatColumn getPdbxCCStar() {
return delegate.getColumn("pdbx_CC_star", DelegatingFloatColumn::new);
}
/**
* R split measures the agreement between the sets of intensities created by merging
* odd- and even-numbered images from the overall data.
*
* Ref: T. A. White, R. A. Kirian, A. V. Martin, A. Aquila, K. Nass, A. Barty
* and H. N. Chapman (2012), J. Appl. Cryst. 45, 335-341
* @return FloatColumn
*/
public FloatColumn getPdbxRSplit() {
return delegate.getColumn("pdbx_R_split", DelegatingFloatColumn::new);
}
/**
* The redundancy in set of observed reflections.
* @return FloatColumn
*/
public FloatColumn getPdbxRedundancyReflnsObs() {
return delegate.getColumn("pdbx_redundancy_reflns_obs", DelegatingFloatColumn::new);
}
/**
* This item is the same as _reflns.number_obs, but applies to
* observed Friedel pairs only.
* @return IntColumn
*/
public IntColumn getPdbxNumberAnomalous() {
return delegate.getColumn("pdbx_number_anomalous", DelegatingIntColumn::new);
}
/**
* This item is the same as _reflns.pdbx_Rrim_I_all,
* but applies to the observed Friedel pairs only.
* @return FloatColumn
*/
public FloatColumn getPdbxRrimIAllAnomalous() {
return delegate.getColumn("pdbx_Rrim_I_all_anomalous", DelegatingFloatColumn::new);
}
/**
* This item is the same as _reflns.pdbx_Rpim_I_all, but applies only
* to observed Friedel pairs.
* @return FloatColumn
*/
public FloatColumn getPdbxRpimIAllAnomalous() {
return delegate.getColumn("pdbx_Rpim_I_all_anomalous", DelegatingFloatColumn::new);
}
/**
* This item is the same as _reflns.pdbx_Rmerge_I, but applies only
* to observed Friedel pairs.
* @return FloatColumn
*/
public FloatColumn getPdbxRmergeIAnomalous() {
return delegate.getColumn("pdbx_Rmerge_I_anomalous", DelegatingFloatColumn::new);
}
/**
* The R value for merging intensities satisfying the observed
* criteria in this data set.
* @return FloatColumn
*/
public FloatColumn getPdbxRmergeIObs() {
return delegate.getColumn("pdbx_Rmerge_I_obs", DelegatingFloatColumn::new);
}
/**
* The R value for merging all intensities in this data set.
* @return FloatColumn
*/
public FloatColumn getPdbxRmergeIAll() {
return delegate.getColumn("pdbx_Rmerge_I_all", DelegatingFloatColumn::new);
}
/**
* The R sym value as a decimal number.
* @return FloatColumn
*/
public FloatColumn getPdbxRsymValue() {
return delegate.getColumn("pdbx_Rsym_value", DelegatingFloatColumn::new);
}
/**
* Principal axis 1 (X component) of ellipsoid fitted to the
* diffraction cut-off surface. The applicable orthogonalization
* convention is that specified by
* _reflns.pdbx_orthogonalization_convention.
* @return FloatColumn
*/
public FloatColumn getPdbxAnisoDiffractionLimitAxis1Ortho1() {
return delegate.getColumn("pdbx_aniso_diffraction_limit_axis_1_ortho[1]", DelegatingFloatColumn::new);
}
/**
* Principal axis 1 (Y component) of ellipsoid fitted to the
* diffraction cut-off surface. The applicable orthogonalization
* convention is that specified by
* _reflns.pdbx_orthogonalization_convention.
* @return FloatColumn
*/
public FloatColumn getPdbxAnisoDiffractionLimitAxis1Ortho2() {
return delegate.getColumn("pdbx_aniso_diffraction_limit_axis_1_ortho[2]", DelegatingFloatColumn::new);
}
/**
* Principal axis 1 (Z component) of ellipsoid fitted to the
* diffraction cut-off surface. The applicable orthogonalization
* convention is that specified by
* _reflns.pdbx_orthogonalization_convention.
* @return FloatColumn
*/
public FloatColumn getPdbxAnisoDiffractionLimitAxis1Ortho3() {
return delegate.getColumn("pdbx_aniso_diffraction_limit_axis_1_ortho[3]", DelegatingFloatColumn::new);
}
/**
* Principal axis 2 (X component) of ellipsoid fitted to the
* diffraction cut-off surface. The applicable orthogonalization
* convention is that specified by
* _reflns.pdbx_orthogonalization_convention.
* @return FloatColumn
*/
public FloatColumn getPdbxAnisoDiffractionLimitAxis2Ortho1() {
return delegate.getColumn("pdbx_aniso_diffraction_limit_axis_2_ortho[1]", DelegatingFloatColumn::new);
}
/**
* Principal axis 2 (Y component) of ellipsoid fitted to the
* diffraction cut-off surface. The applicable orthogonalization
* convention is that specified by
* _reflns.pdbx_orthogonalization_convention.
* @return FloatColumn
*/
public FloatColumn getPdbxAnisoDiffractionLimitAxis2Ortho2() {
return delegate.getColumn("pdbx_aniso_diffraction_limit_axis_2_ortho[2]", DelegatingFloatColumn::new);
}
/**
* Principal axis 2 (Z component) of ellipsoid fitted to the
* diffraction cut-off surface. The applicable orthogonalization
* convention is that specified by
* _reflns.pdbx_orthogonalization_convention.
* @return FloatColumn
*/
public FloatColumn getPdbxAnisoDiffractionLimitAxis2Ortho3() {
return delegate.getColumn("pdbx_aniso_diffraction_limit_axis_2_ortho[3]", DelegatingFloatColumn::new);
}
/**
* Principal axis 3 (X component) of ellipsoid fitted to the
* diffraction cut-off surface. The applicable orthogonalization
* convention is that specified by
* _reflns.pdbx_orthogonalization_convention.
* @return FloatColumn
*/
public FloatColumn getPdbxAnisoDiffractionLimitAxis3Ortho1() {
return delegate.getColumn("pdbx_aniso_diffraction_limit_axis_3_ortho[1]", DelegatingFloatColumn::new);
}
/**
* Principal axis 3 (Y component) of ellipsoid fitted to the
* diffraction cut-off surface. The applicable orthogonalization
* convention is that specified by
* _reflns.pdbx_orthogonalization_convention.
* @return FloatColumn
*/
public FloatColumn getPdbxAnisoDiffractionLimitAxis3Ortho2() {
return delegate.getColumn("pdbx_aniso_diffraction_limit_axis_3_ortho[2]", DelegatingFloatColumn::new);
}
/**
* Principal axis 3 (Z component) of ellipsoid fitted to the
* diffraction cut-off surface. The applicable orthogonalization
* convention is that specified by
* _reflns.pdbx_orthogonalization_convention.
* @return FloatColumn
*/
public FloatColumn getPdbxAnisoDiffractionLimitAxis3Ortho3() {
return delegate.getColumn("pdbx_aniso_diffraction_limit_axis_3_ortho[3]", DelegatingFloatColumn::new);
}
/**
* Anisotropic diffraction limit along principal axis 1 (of
* ellipsoid fitted to the diffraction cut-off surface).
* @return FloatColumn
*/
public FloatColumn getPdbxAnisoDiffractionLimit1() {
return delegate.getColumn("pdbx_aniso_diffraction_limit_1", DelegatingFloatColumn::new);
}
/**
* Anisotropic diffraction limit along principal axis 2 (of
* ellipsoid fitted to the diffraction cut-off surface)
* @return FloatColumn
*/
public FloatColumn getPdbxAnisoDiffractionLimit2() {
return delegate.getColumn("pdbx_aniso_diffraction_limit_2", DelegatingFloatColumn::new);
}
/**
* Anisotropic diffraction limit along principal axis 3 (of
* ellipsoid fitted to the diffraction cut-off surface)
* @return FloatColumn
*/
public FloatColumn getPdbxAnisoDiffractionLimit3() {
return delegate.getColumn("pdbx_aniso_diffraction_limit_3", DelegatingFloatColumn::new);
}
/**
* X component of the first eigenvector of the diffraction
* anisotropy tensor. The applicable orthogonalization
* convention is that specified by
* _reflns.pdbx_orthogonalization_convention.
* @return FloatColumn
*/
public FloatColumn getPdbxAnisoBTensorEigenvector1Ortho1() {
return delegate.getColumn("pdbx_aniso_B_tensor_eigenvector_1_ortho[1]", DelegatingFloatColumn::new);
}
/**
* Y component of the first eigenvector of the diffraction
* anisotropy tensor. The applicable orthogonalization
* convention is that specified by
* _reflns.pdbx_orthogonalization_convention.
* @return FloatColumn
*/
public FloatColumn getPdbxAnisoBTensorEigenvector1Ortho2() {
return delegate.getColumn("pdbx_aniso_B_tensor_eigenvector_1_ortho[2]", DelegatingFloatColumn::new);
}
/**
* Z component of the first eigenvector of the diffraction
* anisotropy tensor. The applicable orthogonalization
* convention is that specified by
* _reflns.pdbx_orthogonalization_convention.
* @return FloatColumn
*/
public FloatColumn getPdbxAnisoBTensorEigenvector1Ortho3() {
return delegate.getColumn("pdbx_aniso_B_tensor_eigenvector_1_ortho[3]", DelegatingFloatColumn::new);
}
/**
* X component of the second eigenvector of the diffraction
* anisotropy tensor. The applicable orthogonalization
* convention is that specified by
* _reflns.pdbx_orthogonalization_convention.
* @return FloatColumn
*/
public FloatColumn getPdbxAnisoBTensorEigenvector2Ortho1() {
return delegate.getColumn("pdbx_aniso_B_tensor_eigenvector_2_ortho[1]", DelegatingFloatColumn::new);
}
/**
* Y component of the second eigenvector of the diffraction
* anisotropy tensor. The applicable orthogonalization
* convention is that specified by
* _reflns.pdbx_orthogonalization_convention.
* @return FloatColumn
*/
public FloatColumn getPdbxAnisoBTensorEigenvector2Ortho2() {
return delegate.getColumn("pdbx_aniso_B_tensor_eigenvector_2_ortho[2]", DelegatingFloatColumn::new);
}
/**
* Z component of the second eigenvector of the diffraction
* anisotropy tensor. The applicable orthogonalization
* convention is that specified by
* _reflns.pdbx_orthogonalization_convention.
* @return FloatColumn
*/
public FloatColumn getPdbxAnisoBTensorEigenvector2Ortho3() {
return delegate.getColumn("pdbx_aniso_B_tensor_eigenvector_2_ortho[3]", DelegatingFloatColumn::new);
}
/**
* X component of the third eigenvector of the diffraction
* anisotropy tensor. The applicable orthogonalization
* convention is that specified by
* _reflns.pdbx_orthogonalization_convention.
* @return FloatColumn
*/
public FloatColumn getPdbxAnisoBTensorEigenvector3Ortho1() {
return delegate.getColumn("pdbx_aniso_B_tensor_eigenvector_3_ortho[1]", DelegatingFloatColumn::new);
}
/**
* Y component of the third eigenvector of the diffraction
* anisotropy tensor. The applicable orthogonalization
* convention is that specified by
* _reflns.pdbx_orthogonalization_convention.
* @return FloatColumn
*/
public FloatColumn getPdbxAnisoBTensorEigenvector3Ortho2() {
return delegate.getColumn("pdbx_aniso_B_tensor_eigenvector_3_ortho[2]", DelegatingFloatColumn::new);
}
/**
* Z component of the third eigenvector of the diffraction
* anisotropy tensor. The applicable orthogonalization
* convention is that specified by
* _reflns.pdbx_orthogonalization_convention.
* @return FloatColumn
*/
public FloatColumn getPdbxAnisoBTensorEigenvector3Ortho3() {
return delegate.getColumn("pdbx_aniso_B_tensor_eigenvector_3_ortho[3]", DelegatingFloatColumn::new);
}
/**
* Eigen-B-factor along the first eigenvector of the
* diffraction anisotropy tensor
* @return FloatColumn
*/
public FloatColumn getPdbxAnisoBTensorEigenvalue1() {
return delegate.getColumn("pdbx_aniso_B_tensor_eigenvalue_1", DelegatingFloatColumn::new);
}
/**
* Eigen-B-factor along the second eigenvector of the
* diffraction anisotropy tensor
* @return FloatColumn
*/
public FloatColumn getPdbxAnisoBTensorEigenvalue2() {
return delegate.getColumn("pdbx_aniso_B_tensor_eigenvalue_2", DelegatingFloatColumn::new);
}
/**
* Eigen-B-factor along the third eigenvector of the
* diffraction anisotropy tensor
* @return FloatColumn
*/
public FloatColumn getPdbxAnisoBTensorEigenvalue3() {
return delegate.getColumn("pdbx_aniso_B_tensor_eigenvalue_3", DelegatingFloatColumn::new);
}
/**
* Description of orthogonalization convention used. The
* notation can make use of unit cell axes "a", "b" and "c"
* and the reciprocal unit cell axes "astar", "bstar" and
* "cstar". Upper case letters "X", "Y" and "Z" denote the
* orthogonal axes, while lower case "x" stands for "cross
* product".
* @return StrColumn
*/
public StrColumn getPdbxOrthogonalizationConvention() {
return delegate.getColumn("pdbx_orthogonalization_convention", DelegatingStrColumn::new);
}
/**
* Completeness (as a percentage) of symmetry-unique data
* within the intersection of (1) a sphere (defined by the
* diffraction limits, _reflns.d_resolution_high and
* _reflns.d_resolution_low) and (2) the ellipsoid
* (described by __reflns.pdbx_aniso_diffraction_limit_*
* items), relative to all possible symmetry-unique
* reflections within that intersection.
* @return FloatColumn
*/
public FloatColumn getPdbxPercentPossibleEllipsoidal() {
return delegate.getColumn("pdbx_percent_possible_ellipsoidal", DelegatingFloatColumn::new);
}
/**
* Completeness (as a percentage) of symmetry-unique data
* within the sphere defined by the diffraction limits
* (_reflns.d_resolution_high and
* _reflns.d_resolution_low) relative to all possible
* symmetry-unique reflections within that sphere.
*
* In the absence of an anisotropy description this is
* identical to _reflns.percent_possible_obs.
* @return FloatColumn
*/
public FloatColumn getPdbxPercentPossibleSpherical() {
return delegate.getColumn("pdbx_percent_possible_spherical", DelegatingFloatColumn::new);
}
/**
* Completeness (as a percentage) of symmetry-unique
* anomalous difference data within the intersection of
* (1) a sphere (defined by the diffraction limits,
* _reflns.d_resolution_high and _reflns.d_resolution_low)
* and (2) the ellipsoid (described by
* __reflns.pdbx_aniso_diffraction_limit_* items),
* relative to all possible symmetry-unique anomalous
* difference data within that intersection.
* @return FloatColumn
*/
public FloatColumn getPdbxPercentPossibleEllipsoidalAnomalous() {
return delegate.getColumn("pdbx_percent_possible_ellipsoidal_anomalous", DelegatingFloatColumn::new);
}
/**
* Completeness (as a percentage) of symmetry-unique
* anomalous difference data within the sphere defined by
* the diffraction limits (_reflns.d_resolution_high and
* _reflns.d_resolution_low) relative to all possible
* symmetry-unique anomalous difference data within that
* sphere.
*
* In the absence of an anisotropy description this is
* identical to _reflns.pdbx_percent_possible_anomalous.
* @return FloatColumn
*/
public FloatColumn getPdbxPercentPossibleSphericalAnomalous() {
return delegate.getColumn("pdbx_percent_possible_spherical_anomalous", DelegatingFloatColumn::new);
}
/**
* The overall redundancy of anomalous difference data
* within the sphere defined by the diffraction limits
* (_reflns.d_resolution_high and
* _reflns.d_resolution_low), i.e. data for which
* intensities for both instances of a Friedel pair are
* available for an acentric reflection.
* @return FloatColumn
*/
public FloatColumn getPdbxRedundancyAnomalous() {
return delegate.getColumn("pdbx_redundancy_anomalous", DelegatingFloatColumn::new);
}
/**
* The overall correlation coefficient between two randomly
* chosen half-sets of anomalous intensity differences,
* I(+)-I(-) for anomalous data within the sphere defined
* by the diffraction limits (_reflns.d_resolution_high and
* _reflns.d_resolution_low), i.e. data for which
* intensities for both instances of a Friedel pair are
* available for an acentric reflection.
* @return FloatColumn
*/
public FloatColumn getPdbxCCHalfAnomalous() {
return delegate.getColumn("pdbx_CC_half_anomalous", DelegatingFloatColumn::new);
}
/**
* The overall mean ratio of absolute anomalous intensity
* differences to their standard deviation within the
* sphere defined by the diffraction limits
* (_reflns.d_resolution_high and
* _reflns.d_resolution_low) and using data for which
* intensities for both instances of a Friedel pair are
* available for an acentric reflection.
*
* |Dano|
* -------------
* sigma(Dano)
*
* with
*
* Dano = I(+) - I(-)
* sigma(Dano) = sqrt( sigma(I(+))^2 + sigma(I(-))^2 )
* @return FloatColumn
*/
public FloatColumn getPdbxAbsDiffOverSigmaAnomalous() {
return delegate.getColumn("pdbx_absDiff_over_sigma_anomalous", DelegatingFloatColumn::new);
}
/**
* Completeness (as a percentage) of symmetry-unique
* anomalous difference data within the sphere defined by
* the diffraction limits (_reflns.d_resolution_high and
* _reflns.d_resolution_low) relative to all possible
* symmetry-unique anomalous difference data within that
* sphere.
* @return FloatColumn
*/
public FloatColumn getPdbxPercentPossibleAnomalous() {
return delegate.getColumn("pdbx_percent_possible_anomalous", DelegatingFloatColumn::new);
}
/**
* The threshold value for _refln.pdbx_signal as used to
* define the status of an individual reflection according
* to the description in _refln.pdbx_signal_status.
* @return FloatColumn
*/
public FloatColumn getPdbxObservedSignalThreshold() {
return delegate.getColumn("pdbx_observed_signal_threshold", DelegatingFloatColumn::new);
}
/**
* Type of signal used for
* _reflns.pdbx_observed_signal_threshold and _refln.pdbx_signal
*
* In the enumeration details:
*
* Imean is the inverse-variance weighted mean intensity of all
* measurements for a given symmetry-unique reflection
*
* Ihalf is the inverse-variance weighted mean intensity of a
* random half-selection of all measurements for a
* given symmetry-unique reflection
* @return StrColumn
*/
public StrColumn getPdbxSignalType() {
return delegate.getColumn("pdbx_signal_type", DelegatingStrColumn::new);
}
/**
* Further details about the calculation of the values
* assigned to _refln.pdbx_signal
* @return StrColumn
*/
public StrColumn getPdbxSignalDetails() {
return delegate.getColumn("pdbx_signal_details", DelegatingStrColumn::new);
}
/**
* The software used to calculate the values of _refln.pdbx_signal
* @return StrColumn
*/
public StrColumn getPdbxSignalSoftwareId() {
return delegate.getColumn("pdbx_signal_software_id", DelegatingStrColumn::new);
}
/**
* Method for selecting half datasets used in computing Rsplit,
* CC1/2 and CCstar.
*
* The following enumerated values are used:
*
* by_observation: unmerged reflection intensities are randomly
* divided into two half-sets of nearly equal size. As recommended
* in Karplus PA, Diederichs K. Linking crystallographic model and
* data quality. Science. 2012;336(6084):1030-1033.
*
* by_lattice: often used in serial crystallography, crystals are
* pre-sorted into two half datasets of nearly equal size (such as
* by odd vs. even crystal number).
* @return StrColumn
*/
public StrColumn getPdbxCCSplitMethod() {
return delegate.getColumn("pdbx_CC_split_method", DelegatingStrColumn::new);
}
}
