Package org.rcsb.cif.model.generated
Class PdbxDccMap
- java.lang.Object
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- org.rcsb.cif.model.BaseCategory
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- org.rcsb.cif.model.generated.PdbxDccMap
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- All Implemented Interfaces:
Category
@Generated("org.rcsb.cif.generator.SchemaGenerator") public class PdbxDccMap extends BaseCategory
Data items in the category record residual map properties such as Real Space electron density Correlation Coefficient (RSCC), real space R factors (RSR) and the Zscores for each residue, the main/side chains.
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Field Summary
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Fields inherited from class org.rcsb.cif.model.BaseCategory
isText, textFields
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Constructor Summary
Constructors Constructor Description PdbxDccMap(String name)PdbxDccMap(String name, int rowCount, Object[] encodedColumns)PdbxDccMap(String name, Map<String,Column> columns)
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Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method Description StrColumngetAuthAsymId()The author provided chain id.StrColumngetAuthCompId()The author provided compound ID (residue name).StrColumngetAuthSeqId()The author provided residue number.FloatColumngetBisoMean()The occupancy weighted average isotropic B factors for the residue.FloatColumngetBisoMeanMainChain()The occupancy weighted average isotropic B factors for the main chain atoms.FloatColumngetBisoMeanPhosphateGroup()The occupancy weighted average isotropic B factors for the phosphate atoms.FloatColumngetBisoMeanSideChain()The occupancy weighted average isotropic B factors for the side chain atoms.FloatColumngetDensityConnectivity()Defined in sfcheck.FloatColumngetDensityIndexMainChain()Defined in sfcheck.FloatColumngetDensityIndexSideChain()Defined in sfcheck.IntColumngetId()The ordered number of residue in the output list.StrColumngetLabelAltId()Author provided alternate location identifier.StrColumngetLabelInsCode()The PDB insertion code.FloatColumngetLLDF()It is the Ligand Local Density Function defined as the (<RsR>_local - RsR_Ligand)/sigma_RsR, where <RsR>_local is the mean RSR of polymer residues in 5 Angstrom (including the crystallographic symmetry) surrounding the ligand, and sigma_RsR is sigma value calculated from the surrounding residues.StrColumngetModelId()The component model identifier for this analysis.FloatColumngetOccupancyMean()The averaged occupancy for the residue.FloatColumngetOccupancyMeanMainChain()The averaged occupancy forthe main chain atoms.FloatColumngetOccupancyMeanPhosphateGroup()The averaged occupancy forthe phosphate atoms.FloatColumngetOccupancyMeanSideChain()The averaged occupancy forthe side chain atoms.StrColumngetPdbId()The PDB id code (four characters).StrColumngetQualityIndicator()The value indicates any problems with this group of atoms.FloatColumngetRSCC()The Real Space electron density Correlation Coefficient for the residue.FloatColumngetRSCCMainChain()The Real Space electron density Correlation Coefficient for the main chain atoms.FloatColumngetRSCCPhosphateGroup()The Real Space electron density Correlation Coefficient for the phosphate atoms.FloatColumngetRSCCSideChain()The Real Space electron density Correlation Coefficient for the side chain atoms.FloatColumngetRSR()The Real space Rfactor (RSR) for the residue.FloatColumngetRSRMainChain()The Real space Rfactor (RSR) for the main chain atoms.FloatColumngetRSRPhosphateGroup()The Real space Rfactor (RSR) for the phosphate atoms.FloatColumngetRSRSideChain()The Real space Rfactor (RSR) for the side chain atoms.FloatColumngetRSRZ()Zscore of the Real Space Rfactor (RSRZ) for the residue.FloatColumngetRSRZMainChain()Zscore of the Real Space Rfactor (RSRZ) for the main chain atoms.FloatColumngetRSRZPhosphateGroup()Zscore of the Real Space Rfactor (RSRZ) for the phosphate atoms.FloatColumngetRSRZSideChain()Zscore of the Real Space Rfactor (RSRZ) for the side chain atoms.FloatColumngetRSZD()The real space difference density Z score (defined as Delta_rho/sigma(Delta_rho)) from Tickle (2012).FloatColumngetRSZDMainChain()The same as _pdbx_dcc_map.RSZD, use for the main chain atoms.FloatColumngetRSZDPhosphateGroup()The same as _pdbx_dcc_map.RSZD, use for the phosphate atoms of nucleic acids.FloatColumngetRSZDSideChain()The same as _pdbx_dcc_map.RSZD, use for the side chain atoms.FloatColumngetRSZO()The real space observed density Z score (defined as <rho_obs>/sigma(Delta_rho)) from Tickle (2012).FloatColumngetRSZOMainChain()The same as _pdbx_dcc_map.RSZO, use for the main chain atoms.FloatColumngetRSZOPhosphateGroup()The same as _pdbx_dcc_map.RSZO, use for the phosphate atoms of nucleic acids.FloatColumngetRSZOSideChain()The same as _pdbx_dcc_map.RSZO, use for the side chain atoms.FloatColumngetRSZOZscore()The Zscore of RSZO (or the Zscore of <rho_obs>/sigma(Delta_rho)).FloatColumngetShift()Defined in sfcheck (displacement/sigma_of_displacement).FloatColumngetShiftMainChain()The same as _pdbx_dcc_map.density_shift, but it is for main chain.FloatColumngetShiftSideChain()The same as _pdbx_dcc_map.density_shift, but it is for side chain.FloatColumngetWeightedRSR()The weighted Real Space Rfactor (defined as RSR/RSCC) for the residue.FloatColumngetWeightedRSRZ()Zscore of weighted Real Space Rfactor for the residue.FloatColumngetWRSRMainChain()The weighted Real Space Rfactor (RSR/RSCC) for the main chain atoms.FloatColumngetWRSRPhosphateGroup()The weighted Real Space Rfactor (RSR/RSCC) for the phosphate atoms.FloatColumngetWRSRSideChain()The weighted Real Space Rfactor (RSR/RSCC) for the side chain atoms.FloatColumngetWRSRZMainChain()Zscore of weighted Real Space Rfactor (RSR/RSCC) for the main chain atoms.FloatColumngetWRSRZPhosphateGroup()Zscore of weighted Real Space Rfactor (RSR/RSCC) for the phosphate atoms.FloatColumngetWRSRZSideChain()Zscore of weighted Real Space Rfactor (RSR/RSCC) for the side chain atoms.-
Methods inherited from class org.rcsb.cif.model.BaseCategory
getBinaryColumn, getCategoryName, getColumn, getColumnNames, getRowCount, isDefined
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Methods inherited from class java.lang.Object
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
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Methods inherited from interface org.rcsb.cif.model.Category
columnNames, columns, get
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Method Detail
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getId
public IntColumn getId()
The ordered number of residue in the output list.- Returns:
- IntColumn
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getModelId
public StrColumn getModelId()
The component model identifier for this analysis.- Returns:
- StrColumn
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getPdbId
public StrColumn getPdbId()
The PDB id code (four characters).- Returns:
- StrColumn
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getAuthAsymId
public StrColumn getAuthAsymId()
The author provided chain id.- Returns:
- StrColumn
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getAuthCompId
public StrColumn getAuthCompId()
The author provided compound ID (residue name).- Returns:
- StrColumn
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getAuthSeqId
public StrColumn getAuthSeqId()
The author provided residue number.- Returns:
- StrColumn
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getLabelAltId
public StrColumn getLabelAltId()
Author provided alternate location identifier.- Returns:
- StrColumn
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getLabelInsCode
public StrColumn getLabelInsCode()
The PDB insertion code.- Returns:
- StrColumn
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getRSCC
public FloatColumn getRSCC()
The Real Space electron density Correlation Coefficient for the residue. It is defined as RSCC=(<xy>-<x><y>)/[sqrt(<x**2>-<x>**2)*sqrt(<y**2>-<y>**2)] where x is the observed density from the (2mFo-DFc) map and y is the calculated density from the Fc map- Returns:
- FloatColumn
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getRSR
public FloatColumn getRSR()
The Real space Rfactor (RSR) for the residue. It is defined as RSR=sum(|x-y|/x+y|) which is the summation over all grid points around the residue, where x is the observed density from the (2mFo-DFc) map and y is the calculated density from the Fc map.- Returns:
- FloatColumn
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getWeightedRSR
public FloatColumn getWeightedRSR()
The weighted Real Space Rfactor (defined as RSR/RSCC) for the residue.- Returns:
- FloatColumn
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getRSRZ
public FloatColumn getRSRZ()
Zscore of the Real Space Rfactor (RSRZ) for the residue. It is defined as (RSR-<RSR>)/sigma_RSR, where <RSR> and sigma_RSR are for the whole map, RSR is for the residue.- Returns:
- FloatColumn
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getWeightedRSRZ
public FloatColumn getWeightedRSRZ()
Zscore of weighted Real Space Rfactor for the residue. It is defined as (wRSR-<wRSR>)/sigma_wRSR, where <wRSR> and sigma_wRSR are for the whole map, wRSR is for the residue.- Returns:
- FloatColumn
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getBisoMean
public FloatColumn getBisoMean()
The occupancy weighted average isotropic B factors for the residue. It is defined as (SUM B*Q)/(SUM Q), where B is the isotropic B factor for each atom and Q is the occupancy.- Returns:
- FloatColumn
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getOccupancyMean
public FloatColumn getOccupancyMean()
The averaged occupancy for the residue.- Returns:
- FloatColumn
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getRSCCMainChain
public FloatColumn getRSCCMainChain()
The Real Space electron density Correlation Coefficient for the main chain atoms.- Returns:
- FloatColumn
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getRSRMainChain
public FloatColumn getRSRMainChain()
The Real space Rfactor (RSR) for the main chain atoms.- Returns:
- FloatColumn
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getWRSRMainChain
public FloatColumn getWRSRMainChain()
The weighted Real Space Rfactor (RSR/RSCC) for the main chain atoms.- Returns:
- FloatColumn
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getRSRZMainChain
public FloatColumn getRSRZMainChain()
Zscore of the Real Space Rfactor (RSRZ) for the main chain atoms.- Returns:
- FloatColumn
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getWRSRZMainChain
public FloatColumn getWRSRZMainChain()
Zscore of weighted Real Space Rfactor (RSR/RSCC) for the main chain atoms.- Returns:
- FloatColumn
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getBisoMeanMainChain
public FloatColumn getBisoMeanMainChain()
The occupancy weighted average isotropic B factors for the main chain atoms.- Returns:
- FloatColumn
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getOccupancyMeanMainChain
public FloatColumn getOccupancyMeanMainChain()
The averaged occupancy forthe main chain atoms.- Returns:
- FloatColumn
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getRSCCSideChain
public FloatColumn getRSCCSideChain()
The Real Space electron density Correlation Coefficient for the side chain atoms.- Returns:
- FloatColumn
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getRSRSideChain
public FloatColumn getRSRSideChain()
The Real space Rfactor (RSR) for the side chain atoms.- Returns:
- FloatColumn
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getWRSRSideChain
public FloatColumn getWRSRSideChain()
The weighted Real Space Rfactor (RSR/RSCC) for the side chain atoms.- Returns:
- FloatColumn
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getRSRZSideChain
public FloatColumn getRSRZSideChain()
Zscore of the Real Space Rfactor (RSRZ) for the side chain atoms.- Returns:
- FloatColumn
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getWRSRZSideChain
public FloatColumn getWRSRZSideChain()
Zscore of weighted Real Space Rfactor (RSR/RSCC) for the side chain atoms.- Returns:
- FloatColumn
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getBisoMeanSideChain
public FloatColumn getBisoMeanSideChain()
The occupancy weighted average isotropic B factors for the side chain atoms.- Returns:
- FloatColumn
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getOccupancyMeanSideChain
public FloatColumn getOccupancyMeanSideChain()
The averaged occupancy forthe side chain atoms.- Returns:
- FloatColumn
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getRSCCPhosphateGroup
public FloatColumn getRSCCPhosphateGroup()
The Real Space electron density Correlation Coefficient for the phosphate atoms.- Returns:
- FloatColumn
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getRSRPhosphateGroup
public FloatColumn getRSRPhosphateGroup()
The Real space Rfactor (RSR) for the phosphate atoms.- Returns:
- FloatColumn
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getWRSRPhosphateGroup
public FloatColumn getWRSRPhosphateGroup()
The weighted Real Space Rfactor (RSR/RSCC) for the phosphate atoms.- Returns:
- FloatColumn
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getRSRZPhosphateGroup
public FloatColumn getRSRZPhosphateGroup()
Zscore of the Real Space Rfactor (RSRZ) for the phosphate atoms.- Returns:
- FloatColumn
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getWRSRZPhosphateGroup
public FloatColumn getWRSRZPhosphateGroup()
Zscore of weighted Real Space Rfactor (RSR/RSCC) for the phosphate atoms.- Returns:
- FloatColumn
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getBisoMeanPhosphateGroup
public FloatColumn getBisoMeanPhosphateGroup()
The occupancy weighted average isotropic B factors for the phosphate atoms.- Returns:
- FloatColumn
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getOccupancyMeanPhosphateGroup
public FloatColumn getOccupancyMeanPhosphateGroup()
The averaged occupancy forthe phosphate atoms.- Returns:
- FloatColumn
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getShift
public FloatColumn getShift()
Defined in sfcheck (displacement/sigma_of_displacement). Displacement of atoms from electron density is estimated from the difference (Fobs - Fcal) map. The displacement vector is the ratio of the gradient of difference density to the curvature. The amplitude of the displacement vector is an indicator of the positional error.- Returns:
- FloatColumn
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getShiftMainChain
public FloatColumn getShiftMainChain()
The same as _pdbx_dcc_map.density_shift, but it is for main chain.- Returns:
- FloatColumn
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getShiftSideChain
public FloatColumn getShiftSideChain()
The same as _pdbx_dcc_map.density_shift, but it is for side chain.- Returns:
- FloatColumn
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getDensityConnectivity
public FloatColumn getDensityConnectivity()
Defined in sfcheck. It is the product of the (2Fobs-Fcal) electron density values for the backbone atoms N, CA and C, and in the case of RNA/DNA, for P, O5', C5', C3', O3'. Low values of this index indicate breaks in the backbone electron density which may be due to flexibility of the chain or incorrect tracing.- Returns:
- FloatColumn
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getDensityIndexMainChain
public FloatColumn getDensityIndexMainChain()
Defined in sfcheck. It is the mean density of the main chain atoms divided by the mean density of the map.- Returns:
- FloatColumn
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getDensityIndexSideChain
public FloatColumn getDensityIndexSideChain()
Defined in sfcheck. It is the mean density of the side chain atoms divided by the mean density of the map.- Returns:
- FloatColumn
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getRSZD
public FloatColumn getRSZD()
The real space difference density Z score (defined as Delta_rho/sigma(Delta_rho)) from Tickle (2012). It is related to the model accuracy. RSZD>3, significant extra positive density around the residue; RSZD<-3, significant extra negative density around the residue.- Returns:
- FloatColumn
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getRSZO
public FloatColumn getRSZO()
The real space observed density Z score (defined as <rho_obs>/sigma(Delta_rho)) from Tickle (2012). It is related to the model precision (B factors). Small or large value means weak or strong density for the residue.- Returns:
- FloatColumn
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getRSZOZscore
public FloatColumn getRSZOZscore()
The Zscore of RSZO (or the Zscore of <rho_obs>/sigma(Delta_rho)).- Returns:
- FloatColumn
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getLLDF
public FloatColumn getLLDF()
It is the Ligand Local Density Function defined as the (<RsR>_local - RsR_Ligand)/sigma_RsR, where <RsR>_local is the mean RSR of polymer residues in 5 Angstrom (including the crystallographic symmetry) surrounding the ligand, and sigma_RsR is sigma value calculated from the surrounding residues.- Returns:
- FloatColumn
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getRSZDMainChain
public FloatColumn getRSZDMainChain()
The same as _pdbx_dcc_map.RSZD, use for the main chain atoms.- Returns:
- FloatColumn
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getRSZOMainChain
public FloatColumn getRSZOMainChain()
The same as _pdbx_dcc_map.RSZO, use for the main chain atoms.- Returns:
- FloatColumn
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getRSZDSideChain
public FloatColumn getRSZDSideChain()
The same as _pdbx_dcc_map.RSZD, use for the side chain atoms.- Returns:
- FloatColumn
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getRSZOSideChain
public FloatColumn getRSZOSideChain()
The same as _pdbx_dcc_map.RSZO, use for the side chain atoms.- Returns:
- FloatColumn
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getRSZDPhosphateGroup
public FloatColumn getRSZDPhosphateGroup()
The same as _pdbx_dcc_map.RSZD, use for the phosphate atoms of nucleic acids.- Returns:
- FloatColumn
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getRSZOPhosphateGroup
public FloatColumn getRSZOPhosphateGroup()
The same as _pdbx_dcc_map.RSZO, use for the phosphate atoms of nucleic acids.- Returns:
- FloatColumn
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getQualityIndicator
public StrColumn getQualityIndicator()
The value indicates any problems with this group of atoms. If given as 'd', it means there is problem of local model accuracy. If given as 'w', it means weak density (there is problem of local model precision). If given as 'dw', both then problems exist.- Returns:
- StrColumn
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