java.lang.Object
- org.rcsb.cif.model.BaseCategory
- - org.rcsb.cif.model.generated.ReflnsShell

All Implemented Interfaces:

Category
```
@Generated("org.rcsb.cif.generator.SchemaGenerator")
public class ReflnsShell
extends BaseCategory
```
Data items in the REFLNS_SHELL category record details about the reflection data used to determine the ATOM_SITE data items broken down into shells of resolution.

Field Summary
- Fields inherited from class org.rcsb.cif.model.BaseCategory
  isText, textFields

Constructor Summary

Constructors
Constructor	Description
`ReflnsShell(String name)`
`ReflnsShell(String name, int rowCount, Object[] encodedColumns)`
`ReflnsShell(String name, Map<String,Column> columns)`

Method Summary

All Methods Instance Methods Concrete Methods
Modifier and Type	Method	Description
`FloatColumn`	`getDResHigh()`	The smallest value in angstroms for the interplanar spacings for the reflections in this shell.
`FloatColumn`	`getDResLow()`	The highest value in angstroms for the interplanar spacings for the reflections in this shell.
`FloatColumn`	`getMeanIOverSigIAll()`	The ratio of the mean of the intensities of all reflections in this shell to the mean of the standard uncertainties of the intensities of all reflections in this shell.
`FloatColumn`	`getMeanIOverSigIGt()`	The ratio of the mean of the intensities of the significantly intense reflections (see _reflns.threshold_expression) in this shell to the mean of the standard uncertainties of the intensities of the significantly intense reflections in this shell.
`FloatColumn`	`getMeanIOverSigIObs()`	The ratio of the mean of the intensities of the reflections classified as 'observed' (see _reflns.observed_criterion) in this shell to the mean of the standard uncertainties of the intensities of the 'observed' reflections in this shell.
`FloatColumn`	`getMeanIOverUIAll()`	The ratio of the mean of the intensities of all reflections in this shell to the mean of the standard uncertainties of the intensities of all reflections in this shell.
`FloatColumn`	`getMeanIOverUIGt()`	The ratio of the mean of the intensities of the significantly intense reflections (see _reflns.threshold_expression) in this shell to the mean of the standard uncertainties of the intensities of the significantly intense reflections in this shell.
`IntColumn`	`getNumberMeasuredAll()`	The total number of reflections measured for this shell.
`IntColumn`	`getNumberMeasuredGt()`	The number of significantly intense reflections (see _reflns.threshold_expression) measured for this shell.
`IntColumn`	`getNumberMeasuredObs()`	The number of reflections classified as 'observed' (see _reflns.observed_criterion) for this shell.
`IntColumn`	`getNumberPossible()`	The number of unique reflections it is possible to measure in this shell.
`IntColumn`	`getNumberUniqueAll()`	The total number of measured reflections which are symmetry- unique after merging for this shell.
`IntColumn`	`getNumberUniqueGt()`	The total number of significantly intense reflections (see _reflns.threshold_expression) resulting from merging measured symmetry-equivalent reflections for this resolution shell.
`IntColumn`	`getNumberUniqueObs()`	The total number of measured reflections classified as 'observed' (see _reflns.observed_criterion) which are symmetry-unique after merging for this shell.
`FloatColumn`	`getPdbxCCHalf()`	The Pearson's correlation coefficient expressed as a decimal value between the average intensities from randomly selected half-datasets within the resolution shell.
`FloatColumn`	`getPdbxChiSquared()`	Chi-squared statistic for this resolution shell.
`StrColumn`	`getPdbxDiffrnId()`	An identifier for the diffraction data set corresponding to this resolution shell.
`FloatColumn`	`getPdbxNetIOverSigmaIAll()`	The mean of the ratio of the intensities to their standard uncertainties of all reflections in the resolution shell.
`FloatColumn`	`getPdbxNetIOverSigmaIObs()`	The mean of the ratio of the intensities to their standard uncertainties of observed reflections (see _reflns.observed_criterion) in the resolution shell.
`IntColumn`	`getPdbxNumberAnomalous()`	This item is a duplicate of _reflns_shell.number_unique_all, but only for the observed Friedel pairs.
`IntColumn`	`getPdbxOrdinal()`	An ordinal identifier for this resolution shell.
`FloatColumn`	`getPdbxRedundancy()`	Redundancy for the current shell.
`FloatColumn`	`getPdbxRedundancyReflnsObs()`	For this shell, the redundancy in the observed reflections.
`IntColumn`	`getPdbxRejects()`	The number of rejected reflections in the resolution shell.
`FloatColumn`	`getPdbxRmergeIAllAnomalous()`	This item is the same as _reflns_shell.pdbx_Rmerge_I_all, but applies to observed Friedel pairs only.
`FloatColumn`	`getPdbxRpimIAll()`	The precision-indicating merging R factor value Rpim, for merging all intensities in a given shell.
`FloatColumn`	`getPdbxRpimIAllAnomalous()`	This item serves the same purpose as _reflns_shell.pdbx_Rpim_I_all, but applies to observed Friedel pairs only.
`FloatColumn`	`getPdbxRrimIAll()`	The redundancy-independent merging R factor value Rrim, also denoted Rmeas, for merging all intensities in a given shell.
`FloatColumn`	`getPdbxRrimIAllAnomalous()`	This item is the duplicate of _reflns_shell.pdbx_Rrim_I_all, but is limited to observed Friedel pairs.
`FloatColumn`	`getPdbxRSplit()`	R split measures the agreement between the sets of intensities created by merging odd- and even-numbered images from the data within the resolution shell.
`FloatColumn`	`getPdbxRsymValue()`	R sym value in percent.
`FloatColumn`	`getPercentPossibleAll()`	The percentage of geometrically possible reflections represented by all reflections measured for this shell.
`FloatColumn`	`getPercentPossibleGt()`	The percentage of geometrically possible reflections represented by significantly intense reflections (see _reflns.threshold_expression) measured for this shell.
`FloatColumn`	`getPercentPossibleObs()`	The percentage of geometrically possible reflections represented by reflections classified as 'observed' (see _reflns.observed_criterion) for this shell.
`FloatColumn`	`getRmergeFAll()`	Residual factor Rmerge for all reflections that satisfy the resolution limits established by _reflns_shell.d_res_high and _reflns_shell.d_res_low.
`FloatColumn`	`getRmergeFGt()`	The value of Rmerge(F) for significantly intense reflections (see _reflns.threshold_expression) in a given shell.
`FloatColumn`	`getRmergeFObs()`	Residual factor Rmerge for reflections that satisfy the resolution limits established by _reflns_shell.d_res_high and _reflns_shell.d_res_low and the observation criterion established by _reflns.observed_criterion.
`FloatColumn`	`getRmergeIAll()`	The value of Rmerge(I) for all reflections in a given shell.
`FloatColumn`	`getRmergeIGt()`	The value of Rmerge(I) for significantly intense reflections (see _reflns.threshold_expression) in a given shell.
`FloatColumn`	`getRmergeIObs()`	The value of Rmerge(I) for reflections classified as 'observed' (see _reflns.observed_criterion) in a given shell.

Methods inherited from class org.rcsb.cif.model.BaseCategory
getBinaryColumn, getCategoryName, getColumn, getColumnNames, getRowCount, isDefined

Methods inherited from class java.lang.Object
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Methods inherited from interface org.rcsb.cif.model.Category
columnNames, columns, get

- Constructor Detail
 - ReflnsShell
```
public ReflnsShell(String name,
 Map<String,Column> columns)
```
 - ReflnsShell
```
public ReflnsShell(String name,
 int rowCount,
 Object[] encodedColumns)
```
 - ReflnsShell
```
public ReflnsShell(String name)
```
- Method Detail
 - getDResHigh
```
public FloatColumn getDResHigh()
```
 The smallest value in angstroms for the interplanar spacings for the reflections in this shell. This is called the highest resolution.
 
 Returns:
 
 FloatColumn
 - getDResLow
```
public FloatColumn getDResLow()
```
 The highest value in angstroms for the interplanar spacings for the reflections in this shell. This is called the lowest resolution.
 
 Returns:
 
 FloatColumn
 - getMeanIOverSigIAll
```
public FloatColumn getMeanIOverSigIAll()
```
 The ratio of the mean of the intensities of all reflections in this shell to the mean of the standard uncertainties of the intensities of all reflections in this shell.
 
 Returns:
 
 FloatColumn
 - getMeanIOverSigIObs
```
public FloatColumn getMeanIOverSigIObs()
```
 The ratio of the mean of the intensities of the reflections classified as 'observed' (see _reflns.observed_criterion) in this shell to the mean of the standard uncertainties of the intensities of the 'observed' reflections in this shell.
 
 Returns:
 
 FloatColumn
 - getNumberMeasuredAll
```
public IntColumn getNumberMeasuredAll()
```
 The total number of reflections measured for this shell.
 
 Returns:
 
 IntColumn
 - getNumberMeasuredObs
```
public IntColumn getNumberMeasuredObs()
```
 The number of reflections classified as 'observed' (see _reflns.observed_criterion) for this shell.
 
 Returns:
 
 IntColumn
 - getNumberPossible
```
public IntColumn getNumberPossible()
```
 The number of unique reflections it is possible to measure in this shell.
 
 Returns:
 
 IntColumn
 - getNumberUniqueAll
```
public IntColumn getNumberUniqueAll()
```
 The total number of measured reflections which are symmetry- unique after merging for this shell.
 
 Returns:
 
 IntColumn
 - getNumberUniqueObs
```
public IntColumn getNumberUniqueObs()
```
 The total number of measured reflections classified as 'observed' (see _reflns.observed_criterion) which are symmetry-unique after merging for this shell.
 
 Returns:
 
 IntColumn
 - getPercentPossibleAll
```
public FloatColumn getPercentPossibleAll()
```
 The percentage of geometrically possible reflections represented by all reflections measured for this shell.
 
 Returns:
 
 FloatColumn
 - getPercentPossibleObs
```
public FloatColumn getPercentPossibleObs()
```
 The percentage of geometrically possible reflections represented by reflections classified as 'observed' (see _reflns.observed_criterion) for this shell.
 
 Returns:
 
 FloatColumn
 - getRmergeFAll
```
public FloatColumn getRmergeFAll()
```
 Residual factor Rmerge for all reflections that satisfy the resolution limits established by _reflns_shell.d_res_high and _reflns_shell.d_res_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
 
 Returns:
 
 FloatColumn
 - getRmergeFObs
```
public FloatColumn getRmergeFObs()
```
 Residual factor Rmerge for reflections that satisfy the resolution limits established by _reflns_shell.d_res_high and _reflns_shell.d_res_low and the observation criterion 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
 
 Returns:
 
 FloatColumn
 - getRmergeIAll
```
public FloatColumn getRmergeIAll()
```
 The value of Rmerge(I) for all reflections in a given shell. sum~i~(sum~j~|I~j~ - |) Rmerge(I) = -------------------------- sum~i~(sum~j~) I~j~ = the intensity of the jth observation of reflection i = the mean of the intensities 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
 - getRmergeIObs
```
public FloatColumn getRmergeIObs()
```
 The value of Rmerge(I) for reflections classified as 'observed' (see _reflns.observed_criterion) in a given shell. sum~i~(sum~j~|I~j~ - |) Rmerge(I) = -------------------------- sum~i~(sum~j~) I~j~ = the intensity of the jth observation of reflection i = the mean of the intensities 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
 - getMeanIOverSigIGt
```
public FloatColumn getMeanIOverSigIGt()
```
 The ratio of the mean of the intensities of the significantly intense reflections (see _reflns.threshold_expression) in this shell to the mean of the standard uncertainties of the intensities of the significantly intense reflections in this shell.
 
 Returns:
 
 FloatColumn
 - getMeanIOverUIAll
```
public FloatColumn getMeanIOverUIAll()
```
 The ratio of the mean of the intensities of all reflections in this shell to the mean of the standard uncertainties of the intensities of all reflections in this shell.
 
 Returns:
 
 FloatColumn
 - getMeanIOverUIGt
```
public FloatColumn getMeanIOverUIGt()
```
 The ratio of the mean of the intensities of the significantly intense reflections (see _reflns.threshold_expression) in this shell to the mean of the standard uncertainties of the intensities of the significantly intense reflections in this shell.
 
 Returns:
 
 FloatColumn
 - getNumberMeasuredGt
```
public IntColumn getNumberMeasuredGt()
```
 The number of significantly intense reflections (see _reflns.threshold_expression) measured for this shell.
 
 Returns:
 
 IntColumn
 - getNumberUniqueGt
```
public IntColumn getNumberUniqueGt()
```
 The total number of significantly intense reflections (see _reflns.threshold_expression) resulting from merging measured symmetry-equivalent reflections for this resolution shell.
 
 Returns:
 
 IntColumn
 - getPercentPossibleGt
```
public FloatColumn getPercentPossibleGt()
```
 The percentage of geometrically possible reflections represented by significantly intense reflections (see _reflns.threshold_expression) measured for this shell.
 
 Returns:
 
 FloatColumn
 - getRmergeFGt
```
public FloatColumn getRmergeFGt()
```
 The value of Rmerge(F) for significantly intense reflections (see _reflns.threshold_expression) in a given shell. 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.
 
 Returns:
 
 FloatColumn
 - getRmergeIGt
```
public FloatColumn getRmergeIGt()
```
 The value of Rmerge(I) for significantly intense reflections (see _reflns.threshold_expression) in a given shell. sum~i~ ( sum~j~ | I~j~ - | ) Rmerge(I) = -------------------------------- sum~i~ ( sum~j~ ) I~j~ = the intensity of the jth observation of reflection i = the mean of the intensities 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
 - getPdbxRedundancy
```
public FloatColumn getPdbxRedundancy()
```
 Redundancy for the current shell.
 
 Returns:
 
 FloatColumn
 - getPdbxRsymValue
```
public FloatColumn getPdbxRsymValue()
```
 R sym value in percent.
 
 Returns:
 
 FloatColumn
 - getPdbxChiSquared
```
public FloatColumn getPdbxChiSquared()
```
 Chi-squared statistic for this resolution shell.
 
 Returns:
 
 FloatColumn
 - getPdbxNetIOverSigmaIAll
```
public FloatColumn getPdbxNetIOverSigmaIAll()
```
 The mean of the ratio of the intensities to their standard uncertainties of all reflections in the resolution shell. _reflns_shell.pdbx_netI_over_sigmaI_all = <I/sigma(I)>
 
 Returns:
 
 FloatColumn
 - getPdbxNetIOverSigmaIObs
```
public FloatColumn getPdbxNetIOverSigmaIObs()
```
 The mean of the ratio of the intensities to their standard uncertainties of observed reflections (see _reflns.observed_criterion) in the resolution shell. _reflns_shell.pdbx_netI_over_sigmaI_obs = <I/sigma(I)>
 
 Returns:
 
 FloatColumn
 - getPdbxRrimIAll
```
public FloatColumn getPdbxRrimIAll()
```
 The redundancy-independent merging R factor value Rrim, also denoted Rmeas, for merging all intensities in a given shell. 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.
 
 Returns:
 
 FloatColumn
 - getPdbxRpimIAll
```
public FloatColumn getPdbxRpimIAll()
```
 The precision-indicating merging R factor value Rpim, for merging all intensities in a given shell. 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.
 
 Returns:
 
 FloatColumn
 - getPdbxRejects
```
public IntColumn getPdbxRejects()
```
 The number of rejected reflections in the resolution shell. Reflections may be rejected from scaling by setting the observation criterion, _reflns.observed_criterion.
 
 Returns:
 
 IntColumn
 - getPdbxOrdinal
```
public IntColumn getPdbxOrdinal()
```
 An ordinal identifier for this resolution shell.
 
 Returns:
 
 IntColumn
 - getPdbxDiffrnId
```
public StrColumn getPdbxDiffrnId()
```
 An identifier for the diffraction data set corresponding to this resolution shell. Multiple diffraction data sets specified as a comma separated list.
 
 Returns:
 
 StrColumn
 - getPdbxCCHalf
```
public FloatColumn getPdbxCCHalf()
```
 The Pearson's correlation coefficient expressed as a decimal value between the average intensities from randomly selected half-datasets within the resolution shell. Ref: Karplus & Diederichs (2012), Science 336, 1030-33
 
 Returns:
 
 FloatColumn
 - getPdbxRSplit
```
public FloatColumn getPdbxRSplit()
```
 R split measures the agreement between the sets of intensities created by merging odd- and even-numbered images from the data within the resolution shell. 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
 
 Returns:
 
 FloatColumn
 - getPdbxRedundancyReflnsObs
```
public FloatColumn getPdbxRedundancyReflnsObs()
```
 For this shell, the redundancy in the observed reflections.
 
 Returns:
 
 FloatColumn
 - getPdbxNumberAnomalous
```
public IntColumn getPdbxNumberAnomalous()
```
 This item is a duplicate of _reflns_shell.number_unique_all, but only for the observed Friedel pairs.
 
 Returns:
 
 IntColumn
 - getPdbxRrimIAllAnomalous
```
public FloatColumn getPdbxRrimIAllAnomalous()
```
 This item is the duplicate of _reflns_shell.pdbx_Rrim_I_all, but is limited to observed Friedel pairs.
 
 Returns:
 
 FloatColumn
 - getPdbxRpimIAllAnomalous
```
public FloatColumn getPdbxRpimIAllAnomalous()
```
 This item serves the same purpose as _reflns_shell.pdbx_Rpim_I_all, but applies to observed Friedel pairs only.
 
 Returns:
 
 FloatColumn
 - getPdbxRmergeIAllAnomalous
```
public FloatColumn getPdbxRmergeIAllAnomalous()
```
 This item is the same as _reflns_shell.pdbx_Rmerge_I_all, but applies to observed Friedel pairs only.
 
 Returns:
 
 FloatColumn

Class ReflnsShell

Field Summary

Fields inherited from class org.rcsb.cif.model.BaseCategory

Constructor Summary

Method Summary

Methods inherited from class org.rcsb.cif.model.BaseCategory

Methods inherited from class java.lang.Object

Methods inherited from interface org.rcsb.cif.model.Category

Constructor Detail

ReflnsShell

ReflnsShell

ReflnsShell

Method Detail

getDResHigh

getDResLow

getMeanIOverSigIAll

getMeanIOverSigIObs

getNumberMeasuredAll

getNumberMeasuredObs

getNumberPossible

getNumberUniqueAll

getNumberUniqueObs

getPercentPossibleAll

getPercentPossibleObs

getRmergeFAll

getRmergeFObs

getRmergeIAll

getRmergeIObs

getMeanIOverSigIGt

getMeanIOverUIAll

getMeanIOverUIGt

getNumberMeasuredGt

getNumberUniqueGt

getPercentPossibleGt

getRmergeFGt

getRmergeIGt

getPdbxRedundancy

getPdbxRsymValue

getPdbxChiSquared

getPdbxNetIOverSigmaIAll

getPdbxNetIOverSigmaIObs

getPdbxRrimIAll

getPdbxRpimIAll

getPdbxRejects

getPdbxOrdinal

getPdbxDiffrnId

getPdbxCCHalf

getPdbxRSplit

getPdbxRedundancyReflnsObs

getPdbxNumberAnomalous

getPdbxRrimIAllAnomalous

getPdbxRpimIAllAnomalous

getPdbxRmergeIAllAnomalous