java.lang.Object

org.rcsb.cif.schema.DelegatingCategory.DelegatingCifCoreCategory

org.rcsb.cif.schema.core.AtomSite

All Implemented Interfaces:: Category

@Generated("org.rcsb.cif.schema.generator.SchemaGenerator")
public class AtomSite
extends DelegatingCategory.DelegatingCifCoreCategory

The CATEGORY of data items used to describe atom site information used in crystallographic structure studies.

Nested Class Summary

Nested classes/interfaces inherited from interface org.rcsb.cif.model.Category
Category.EmptyCategory
Field Summary

Fields inherited from class org.rcsb.cif.schema.DelegatingCategory.DelegatingCifCoreCategory
parentBlock
Constructor Summary

Constructors

Constructor Description

AtomSite(CifCoreBlock parentBlock)

Method Summary

Modifier and Type	Method	Description
`StrColumn`	`getAdpType()`	Code for type of atomic displacement parameters used for the site.
`FloatColumn`	`getAnisoB11()`	These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a~i~ a~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row.
`FloatColumn`	`getAnisoB11Esd()`	These are the standard uncertainty values (SU) for the standard form of the Bij anisotropic atomic displacement components (see _aniso_BIJ.
`FloatColumn`	`getAnisoB12()`	These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a~i~ a~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row.
`FloatColumn`	`getAnisoB12Esd()`	These are the standard uncertainty values (SU) for the standard form of the Bij anisotropic atomic displacement components (see _aniso_BIJ.
`FloatColumn`	`getAnisoB13()`	These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a~i~ a~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row.
`FloatColumn`	`getAnisoB13Esd()`	These are the standard uncertainty values (SU) for the standard form of the Bij anisotropic atomic displacement components (see _aniso_BIJ.
`FloatColumn`	`getAnisoB22()`	These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a~i~ a~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row.
`FloatColumn`	`getAnisoB22Esd()`	These are the standard uncertainty values (SU) for the standard form of the Bij anisotropic atomic displacement components (see _aniso_BIJ.
`FloatColumn`	`getAnisoB23()`	These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a~i~ a~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row.
`FloatColumn`	`getAnisoB23Esd()`	These are the standard uncertainty values (SU) for the standard form of the Bij anisotropic atomic displacement components (see _aniso_BIJ.
`FloatColumn`	`getAnisoB33()`	These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a~i~ a~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row.
`FloatColumn`	`getAnisoB33Esd()`	These are the standard uncertainty values (SU) for the standard form of the Bij anisotropic atomic displacement components (see _aniso_BIJ.
`FloatColumn`	`getAnisoRatio()`	Ratio of the maximum to minimum eigenvalues of the atomic displacement (thermal) ellipsoids.
`FloatColumn`	`getAnisoU11()`	These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-2pi^2^ sum~i~ [sum~j~ (U^ij^ h~i~ h~j~ a~i~ a~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row.
`FloatColumn`	`getAnisoU11Esd()`	These are the standard uncertainty values (SU) for the standard form of the Uij anisotropic atomic displacement components (see _aniso_UIJ.
`FloatColumn`	`getAnisoU12()`	These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-2pi^2^ sum~i~ [sum~j~ (U^ij^ h~i~ h~j~ a~i~ a~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row.
`FloatColumn`	`getAnisoU12Esd()`	These are the standard uncertainty values (SU) for the standard form of the Uij anisotropic atomic displacement components (see _aniso_UIJ.
`FloatColumn`	`getAnisoU13()`	These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-2pi^2^ sum~i~ [sum~j~ (U^ij^ h~i~ h~j~ a~i~ a~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row.
`FloatColumn`	`getAnisoU13Esd()`	These are the standard uncertainty values (SU) for the standard form of the Uij anisotropic atomic displacement components (see _aniso_UIJ.
`FloatColumn`	`getAnisoU22()`	These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-2pi^2^ sum~i~ [sum~j~ (U^ij^ h~i~ h~j~ a~i~ a~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row.
`FloatColumn`	`getAnisoU22Esd()`	These are the standard uncertainty values (SU) for the standard form of the Uij anisotropic atomic displacement components (see _aniso_UIJ.
`FloatColumn`	`getAnisoU23()`	These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-2pi^2^ sum~i~ [sum~j~ (U^ij^ h~i~ h~j~ a~i~ a~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row.
`FloatColumn`	`getAnisoU23Esd()`	These are the standard uncertainty values (SU) for the standard form of the Uij anisotropic atomic displacement components (see _aniso_UIJ.
`FloatColumn`	`getAnisoU33()`	These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-2pi^2^ sum~i~ [sum~j~ (U^ij^ h~i~ h~j~ a~i~ a~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row.
`FloatColumn`	`getAnisoU33Esd()`	These are the standard uncertainty values (SU) for the standard form of the Uij anisotropic atomic displacement components (see _aniso_UIJ.
`IntColumn`	`getAttachedHydrogens()`	Number of hydrogen atoms attached to the atom at this site excluding any H atoms for which coordinates (measured or calculated) are given.
`FloatColumn`	`getB11()`	These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a~i~ a~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row.
`FloatColumn`	`getB11Esd()`	These are the standard uncertainty values (SU) for the standard form of the Bij anisotropic atomic displacement components (see _aniso_BIJ.
`FloatColumn`	`getB11Su()`	These are the standard uncertainty values (SU) for the standard form of the Bij anisotropic atomic displacement components (see _aniso_BIJ.
`FloatColumn`	`getB12()`	These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a~i~ a~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row.
`FloatColumn`	`getB12Esd()`	These are the standard uncertainty values (SU) for the standard form of the Bij anisotropic atomic displacement components (see _aniso_BIJ.
`FloatColumn`	`getB12Su()`	These are the standard uncertainty values (SU) for the standard form of the Bij anisotropic atomic displacement components (see _aniso_BIJ.
`FloatColumn`	`getB13()`	These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a~i~ a~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row.
`FloatColumn`	`getB13Esd()`	These are the standard uncertainty values (SU) for the standard form of the Bij anisotropic atomic displacement components (see _aniso_BIJ.
`FloatColumn`	`getB13Su()`	These are the standard uncertainty values (SU) for the standard form of the Bij anisotropic atomic displacement components (see _aniso_BIJ.
`FloatColumn`	`getB22()`	These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a~i~ a~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row.
`FloatColumn`	`getB22Esd()`	These are the standard uncertainty values (SU) for the standard form of the Bij anisotropic atomic displacement components (see _aniso_BIJ.
`FloatColumn`	`getB22Su()`	These are the standard uncertainty values (SU) for the standard form of the Bij anisotropic atomic displacement components (see _aniso_BIJ.
`FloatColumn`	`getB23()`	These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a~i~ a~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row.
`FloatColumn`	`getB23Esd()`	These are the standard uncertainty values (SU) for the standard form of the Bij anisotropic atomic displacement components (see _aniso_BIJ.
`FloatColumn`	`getB23Su()`	These are the standard uncertainty values (SU) for the standard form of the Bij anisotropic atomic displacement components (see _aniso_BIJ.
`FloatColumn`	`getB33()`	These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a~i~ a~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row.
`FloatColumn`	`getB33Esd()`	These are the standard uncertainty values (SU) for the standard form of the Bij anisotropic atomic displacement components (see _aniso_BIJ.
`FloatColumn`	`getB33Su()`	These are the standard uncertainty values (SU) for the standard form of the Bij anisotropic atomic displacement components (see _aniso_BIJ.
`FloatColumn`	`getBEquivGeomMean()`	Equivalent isotropic atomic displacement parameter, B(equiv), in angstroms squared, calculated as the geometric mean of the anisotropic atomic displacement parameters.
`FloatColumn`	`getBEquivGeomMeanEsd()`	Standard Uncertainty value for the Equivalent isotropic atomic displacement parameter, B(equiv), in angstroms squared, calculated as the geometric mean of the anisotropic atomic displacement parameters.
`FloatColumn`	`getBEquivGeomMeanSu()`	Standard Uncertainty value for the Equivalent isotropic atomic displacement parameter, B(equiv), in angstroms squared, calculated as the geometric mean of the anisotropic atomic displacement parameters.
`FloatColumn`	`getBIsoOrEquiv()`	Isotropic atomic displacement parameter, or equivalent isotropic atomic displacement parameter, B(equiv), in angstroms squared, calculated from anisotropic temperature factor parameters.
`FloatColumn`	`getBIsoOrEquivEsd()`	Standard Uncertainty value for the Isotropic atomic displacement parameter, or equivalent isotropic atomic displacement parameter, B(equiv), in angstroms squared, calculated from anisotropic temperature factor parameters.
`FloatColumn`	`getBIsoOrEquivSu()`	Standard Uncertainty value for the Isotropic atomic displacement parameter, or equivalent isotropic atomic displacement parameter, B(equiv), in angstroms squared, calculated from anisotropic temperature factor parameters.
`StrColumn`	`getCalcAttachedAtom()`	The _atom_site.label of the atom site to which the 'geometry- calculated' atom site is attached.
`StrColumn`	`getCalcFlag()`	A standard code to signal if the site coordinates have been determined from the intensities or calculated from the geometry of surrounding sites, or have been assigned dummy coordinates.
`FloatColumn`	`getCartnX()`	The atom site coordinates in angstroms specified according to a set of orthogonal Cartesian axes related to the cell axes as specified by the _atom_sites_Cartn_transform.axes description.
`FloatColumn`	`getCartnXEsd()`	Standard uncertainty values of the atom site coordinates in angstroms specified according to a set of orthogonal Cartesian axes related to the cell axes as specified by the _atom_sites_Cartn_transform.axes description.
`FloatColumn`	`getCartnXSu()`	Standard uncertainty values of the atom site coordinates in angstroms specified according to a set of orthogonal Cartesian axes related to the cell axes as specified by the _atom_sites_Cartn_transform.axes description.
`FloatColumn`	`getCartnXyz()`	Vector of Cartesian (orthogonal angstrom) atom site coordinates.
`FloatColumn`	`getCartnY()`	The atom site coordinates in angstroms specified according to a set of orthogonal Cartesian axes related to the cell axes as specified by the _atom_sites_Cartn_transform.axes description.
`FloatColumn`	`getCartnYEsd()`	Standard uncertainty values of the atom site coordinates in angstroms specified according to a set of orthogonal Cartesian axes related to the cell axes as specified by the _atom_sites_Cartn_transform.axes description.
`FloatColumn`	`getCartnYSu()`	Standard uncertainty values of the atom site coordinates in angstroms specified according to a set of orthogonal Cartesian axes related to the cell axes as specified by the _atom_sites_Cartn_transform.axes description.
`FloatColumn`	`getCartnZ()`	The atom site coordinates in angstroms specified according to a set of orthogonal Cartesian axes related to the cell axes as specified by the _atom_sites_Cartn_transform.axes description.
`FloatColumn`	`getCartnZEsd()`	Standard uncertainty values of the atom site coordinates in angstroms specified according to a set of orthogonal Cartesian axes related to the cell axes as specified by the _atom_sites_Cartn_transform.axes description.
`FloatColumn`	`getCartnZSu()`	Standard uncertainty values of the atom site coordinates in angstroms specified according to a set of orthogonal Cartesian axes related to the cell axes as specified by the _atom_sites_Cartn_transform.axes description.
`IntColumn`	`getChemicalConnNumber()`	This number links an atom site to the chemical connectivity list.
`StrColumn`	`getConstraints()`	A description of the constraints applied to parameters at this site during refinement.
`StrColumn`	`getDescription()`	A description of special aspects of this site.
`StrColumn`	`getDetails()`	A description of special aspects of this site.
`StrColumn`	`getDisorderAssembly()`	A code which identifies a cluster of atoms that show long range positional disorder but are locally ordered.
`StrColumn`	`getDisorderGroup()`	A code that identifies a group of positionally disordered atom sites that are locally simultaneously occupied.
`FloatColumn`	`getFractX()`	Atom site coordinates as fractions of the cell length values.
`FloatColumn`	`getFractXEsd()`	Standard uncertainty value of the atom site coordinates as fractions of the cell length values.
`FloatColumn`	`getFractXSu()`	Standard uncertainty value of the atom site coordinates as fractions of the cell length values.
`FloatColumn`	`getFractXyz()`	Vector of atom site coordinates projected onto the crystal unit cell as fractions of the cell lengths.
`FloatColumn`	`getFractY()`	Atom site coordinates as fractions of the cell length values.
`FloatColumn`	`getFractYEsd()`	Standard uncertainty value of the atom site coordinates as fractions of the cell length values.
`FloatColumn`	`getFractYSu()`	Standard uncertainty value of the atom site coordinates as fractions of the cell length values.
`FloatColumn`	`getFractZ()`	Atom site coordinates as fractions of the cell length values.
`FloatColumn`	`getFractZEsd()`	Standard uncertainty value of the atom site coordinates as fractions of the cell length values.
`FloatColumn`	`getFractZSu()`	Standard uncertainty value of the atom site coordinates as fractions of the cell length values.
`StrColumn`	`getId()`	This label is a unique identifier for a particular site in the asymmetric unit of the crystal unit cell.
`StrColumn`	`getLabel()`	This label is a unique identifier for a particular site in the asymmetric unit of the crystal unit cell.
`StrColumn`	`getLabelComponent0()`	Component_0 is normally a code which matches identically with one of the _atom_type.symbol codes.
`StrColumn`	`getLabelComponent1()`	See label_component_0 description.
`StrColumn`	`getLabelComponent2()`	See label_component_0 description.
`StrColumn`	`getLabelComponent3()`	See label_component_0 description.
`StrColumn`	`getLabelComponent4()`	See label_component_0 description.
`StrColumn`	`getLabelComponent5()`	See label_component_0 description.
`StrColumn`	`getLabelComponent6()`	See label_component_0 description.
`FloatColumn`	`getOccupancy()`	The fraction of the atom type present at this site.
`FloatColumn`	`getOccupancyEsd()`	Standard Uncertainty value for the The fraction of the atom type present at this site.
`FloatColumn`	`getOccupancySu()`	Standard Uncertainty value for the The fraction of the atom type present at this site.
`FloatColumn`	`getRatio()`	Ratio of the maximum to minimum eigenvalues of the atomic displacement (thermal) ellipsoids.
`StrColumn`	`getRefinementFlags()`	A concatenated series of single-letter codes which indicate the refinement restraints or constraints applied to this site.
`StrColumn`	`getRefinementFlagsAdp()`	A code which indicates the refinement restraints or constraints applied to the atomic displacement parameters of this site.
`StrColumn`	`getRefinementFlagsOccupancy()`	A code which indicates the refinement restraints or constraints applied to the occupancy of this site.
`StrColumn`	`getRefinementFlagsPosn()`	A code which indicates the refinement restraints or constraints applied to the positional coordinates of this site.
`StrColumn`	`getRestraints()`	A description of restraints applied to specific parameters at this site during refinement.
`IntColumn`	`getSiteSymmetryMultiplicity()`	The number of different sites that are generated by the application of the space-group symmetry to the coordinates given for this site.
`IntColumn`	`getSiteSymmetryOrder()`	The number of times application of the crystallographic symmetry to the coordinates for this site generates the same coordinates.
`IntColumn`	`getSymmetryMultiplicity()`	The number of different sites that are generated by the application of the space-group symmetry to the coordinates given for this site.
`FloatColumn`	`getTensorBeta()`	The symmetric anisotropic atomic displacement tensor beta[I,J] appears in a structure factor expression as: t = exp -[ beta11 h h + ............
`StrColumn`	`getThermalDisplaceType()`	Code for type of atomic displacement parameters used for the site.
`StrColumn`	`getTypeSymbol()`	A code to identify the atom specie(s) occupying this site.
`FloatColumn`	`getU11()`	These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-2pi^2^ sum~i~ [sum~j~ (U^ij^ h~i~ h~j~ a~i~ a~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row.
`FloatColumn`	`getU11Esd()`	These are the standard uncertainty values (SU) for the standard form of the Uij anisotropic atomic displacement components (see _aniso_UIJ.
`FloatColumn`	`getU11Su()`	These are the standard uncertainty values (SU) for the standard form of the Uij anisotropic atomic displacement components (see _aniso_UIJ.
`FloatColumn`	`getU12()`	These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-2pi^2^ sum~i~ [sum~j~ (U^ij^ h~i~ h~j~ a~i~ a~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row.
`FloatColumn`	`getU12Esd()`	These are the standard uncertainty values (SU) for the standard form of the Uij anisotropic atomic displacement components (see _aniso_UIJ.
`FloatColumn`	`getU12Su()`	These are the standard uncertainty values (SU) for the standard form of the Uij anisotropic atomic displacement components (see _aniso_UIJ.
`FloatColumn`	`getU13()`	These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-2pi^2^ sum~i~ [sum~j~ (U^ij^ h~i~ h~j~ a~i~ a~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row.
`FloatColumn`	`getU13Esd()`	These are the standard uncertainty values (SU) for the standard form of the Uij anisotropic atomic displacement components (see _aniso_UIJ.
`FloatColumn`	`getU13Su()`	These are the standard uncertainty values (SU) for the standard form of the Uij anisotropic atomic displacement components (see _aniso_UIJ.
`FloatColumn`	`getU22()`	These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-2pi^2^ sum~i~ [sum~j~ (U^ij^ h~i~ h~j~ a~i~ a~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row.
`FloatColumn`	`getU22Esd()`	These are the standard uncertainty values (SU) for the standard form of the Uij anisotropic atomic displacement components (see _aniso_UIJ.
`FloatColumn`	`getU22Su()`	These are the standard uncertainty values (SU) for the standard form of the Uij anisotropic atomic displacement components (see _aniso_UIJ.
`FloatColumn`	`getU23()`	These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-2pi^2^ sum~i~ [sum~j~ (U^ij^ h~i~ h~j~ a~i~ a~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row.
`FloatColumn`	`getU23Esd()`	These are the standard uncertainty values (SU) for the standard form of the Uij anisotropic atomic displacement components (see _aniso_UIJ.
`FloatColumn`	`getU23Su()`	These are the standard uncertainty values (SU) for the standard form of the Uij anisotropic atomic displacement components (see _aniso_UIJ.
`FloatColumn`	`getU33()`	These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-2pi^2^ sum~i~ [sum~j~ (U^ij^ h~i~ h~j~ a~i~ a~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row.
`FloatColumn`	`getU33Esd()`	These are the standard uncertainty values (SU) for the standard form of the Uij anisotropic atomic displacement components (see _aniso_UIJ.
`FloatColumn`	`getU33Su()`	These are the standard uncertainty values (SU) for the standard form of the Uij anisotropic atomic displacement components (see _aniso_UIJ.
`FloatColumn`	`getUEquivGeomMean()`	Equivalent isotropic atomic displacement parameter, U(equiv), in angstroms squared, calculated as the geometric mean of the anisotropic atomic displacement parameters.
`FloatColumn`	`getUEquivGeomMeanEsd()`	Standard uncertainty values (esds) of the U(equiv).
`FloatColumn`	`getUEquivGeomMeanSu()`	Standard uncertainty values (esds) of the U(equiv).
`FloatColumn`	`getUIsoOrEquiv()`	Isotropic atomic displacement parameter, or equivalent isotropic atomic displacement parameter, U(equiv), in angstroms squared, calculated from anisotropic atomic displacement parameters.
`FloatColumn`	`getUIsoOrEquivEsd()`	Standard uncertainty values (esds) of the U(iso) or U(equiv).
`FloatColumn`	`getUIsoOrEquivSu()`	Standard uncertainty values (esds) of the U(iso) or U(equiv).
`StrColumn`	`getWyckoffSymbol()`	The Wyckoff symbol (letter) as listed in the space-group section of International Tables for Crystallography, Vol.

Methods inherited from class org.rcsb.cif.schema.DelegatingCategory.DelegatingCifCoreCategory

getCategoryName, getColumn, getColumns, getRowCount

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

columns, getColumn, isDefined

Constructor Details
- AtomSite
  
  public AtomSite(CifCoreBlock parentBlock)
Method Details
- getAttachedHydrogens
  
  public IntColumn getAttachedHydrogens()
  
  Number of hydrogen atoms attached to the atom at this site excluding any H atoms for which coordinates (measured or calculated) are given.
  
  Returns:
  
  IntColumn
- getBEquivGeomMean
  
  public FloatColumn getBEquivGeomMean()
  
  Equivalent isotropic atomic displacement parameter, B(equiv), in angstroms squared, calculated as the geometric mean of the anisotropic atomic displacement parameters. B(equiv) = (B~i~ B~j~ B~k~)^1/3^ B~n~ = the principal components of the orthogonalised B^ij^ The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.
  
  Returns:
  
  FloatColumn
- getBIsoOrEquiv
  
  public FloatColumn getBIsoOrEquiv()
  
  Isotropic atomic displacement parameter, or equivalent isotropic atomic displacement parameter, B(equiv), in angstroms squared, calculated from anisotropic temperature factor parameters. B(equiv) = (1/3) sum~i~[sum~j~(B^ij^ a*~i~ a*~j~ a~i~ a~j~)] a = the real-space cell lengths a* = the reciprocal-space cell lengths B^ij^ = 8 pi^2^ U^ij^ Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44, 775-776. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.
  
  Returns:
  
  FloatColumn
- getCalcAttachedAtom
  
  public StrColumn getCalcAttachedAtom()
  
  The _atom_site.label of the atom site to which the 'geometry- calculated' atom site is attached.
  
  Returns:
  
  StrColumn
- getCalcFlag
  
  public StrColumn getCalcFlag()
  
  A standard code to signal if the site coordinates have been determined from the intensities or calculated from the geometry of surrounding sites, or have been assigned dummy coordinates.
  
  Returns:
  
  StrColumn
- getCartnX
  
  public FloatColumn getCartnX()
  
  The atom site coordinates in angstroms specified according to a set of orthogonal Cartesian axes related to the cell axes as specified by the _atom_sites_Cartn_transform.axes description.
  
  Returns:
  
  FloatColumn
- getCartnXyz
  
  public FloatColumn getCartnXyz()
  
  Vector of Cartesian (orthogonal angstrom) atom site coordinates.
  
  Returns:
  
  FloatColumn
- getCartnY
  
  public FloatColumn getCartnY()
  
  The atom site coordinates in angstroms specified according to a set of orthogonal Cartesian axes related to the cell axes as specified by the _atom_sites_Cartn_transform.axes description.
  
  Returns:
  
  FloatColumn
- getCartnZ
  
  public FloatColumn getCartnZ()
  
  The atom site coordinates in angstroms specified according to a set of orthogonal Cartesian axes related to the cell axes as specified by the _atom_sites_Cartn_transform.axes description.
  
  Returns:
  
  FloatColumn
- getChemicalConnNumber
  
  public IntColumn getChemicalConnNumber()
  
  This number links an atom site to the chemical connectivity list. It must match a number specified by _chemical_conn_atom.number.
  
  Returns:
  
  IntColumn
- getConstraints
  
  public StrColumn getConstraints()
  
  A description of the constraints applied to parameters at this site during refinement. See also _atom_site.refinement_flags and _refine_ls.number_constraints.
  
  Returns:
  
  StrColumn
- getDisorderAssembly
  
  public StrColumn getDisorderAssembly()
  
  A code which identifies a cluster of atoms that show long range positional disorder but are locally ordered. Within each such cluster of atoms, _atom_site.disorder_group is used to identify the sites that are simultaneously occupied. This field is only needed if there is more than one cluster of disordered atoms showing independent local order.
  
  Returns:
  
  StrColumn
- getDisorderGroup
  
  public StrColumn getDisorderGroup()
  
  A code that identifies a group of positionally disordered atom sites that are locally simultaneously occupied. Atoms that are positionally disordered over two or more sites (e.g. the H atoms of a methyl group that exists in two orientations) can be assigned to two or more groups. Sites belonging to the same group are simultaneously occupied, but those belonging to different groups are not. A minus prefix (e.g. "-1") is used to indicate sites disordered about a special position.
  
  Returns:
  
  StrColumn
- getFractX
  
  public FloatColumn getFractX()
  
  Atom site coordinates as fractions of the cell length values.
  
  Returns:
  
  FloatColumn
- getFractXyz
  
  public FloatColumn getFractXyz()
  
  Vector of atom site coordinates projected onto the crystal unit cell as fractions of the cell lengths.
  
  Returns:
  
  FloatColumn
- getFractY
  
  public FloatColumn getFractY()
  
  Atom site coordinates as fractions of the cell length values.
  
  Returns:
  
  FloatColumn
- getFractZ
  
  public FloatColumn getFractZ()
  
  Atom site coordinates as fractions of the cell length values.
  
  Returns:
  
  FloatColumn
- getLabelComponent0
  
  public StrColumn getLabelComponent0()
  
  Component_0 is normally a code which matches identically with one of the _atom_type.symbol codes. If this is the case then the rules governing the _atom_type.symbol code apply. If, however, the data item _atom_site.type_symbol is also specified in the atom site list, component 0 need not match this symbol or adhere to any of the _atom_type.symbol rules. Component_1 is referred to as the "atom number". When component 0 is the atom type code, it is used to number the sites with the same atom type. This component code must start with at least one digit which is not followed by a + or - sign (to distinguish it from the component 0 rules). Components_2 to 6 contain the identifier, residue, sequence, asymmetry identifier and alternate codes, respectively. These codes may be composed of any characters except an underline.
  
  Returns:
  
  StrColumn
- getLabelComponent1
  
  public StrColumn getLabelComponent1()
  
  See label_component_0 description.
  
  Returns:
  
  StrColumn
- getLabelComponent2
  
  public StrColumn getLabelComponent2()
  
  See label_component_0 description.
  
  Returns:
  
  StrColumn
- getLabelComponent3
  
  public StrColumn getLabelComponent3()
  
  See label_component_0 description.
  
  Returns:
  
  StrColumn
- getLabelComponent4
  
  public StrColumn getLabelComponent4()
  
  See label_component_0 description.
  
  Returns:
  
  StrColumn
- getLabelComponent5
  
  public StrColumn getLabelComponent5()
  
  See label_component_0 description.
  
  Returns:
  
  StrColumn
- getLabelComponent6
  
  public StrColumn getLabelComponent6()
  
  See label_component_0 description.
  
  Returns:
  
  StrColumn
- getOccupancy
  
  public FloatColumn getOccupancy()
  
  The fraction of the atom type present at this site. The sum of the occupancies of all the atom types at this site may not significantly exceed 1.0 unless it is a dummy site. The value must lie in the 99.97% Gaussian confidence interval -3u =< x =< 1 + 3u. The _enumeration.range of 0.0:1.0 is thus correctly interpreted as meaning (0.0 - 3u) =< x =< (1.0 + 3u).
  
  Returns:
  
  FloatColumn
- getRefinementFlags
  
  public StrColumn getRefinementFlags()
  
  A concatenated series of single-letter codes which indicate the refinement restraints or constraints applied to this site. This item should not be used. It has been replaced by _atom_site.refinement_flags_posn, _adp and _occupancy. It is retained in this dictionary only to provide compatibility with legacy CIFs.
  
  Returns:
  
  StrColumn
- getRefinementFlagsAdp
  
  public StrColumn getRefinementFlagsAdp()
  
  A code which indicates the refinement restraints or constraints applied to the atomic displacement parameters of this site.
  
  Returns:
  
  StrColumn
- getRefinementFlagsOccupancy
  
  public StrColumn getRefinementFlagsOccupancy()
  
  A code which indicates the refinement restraints or constraints applied to the occupancy of this site.
  
  Returns:
  
  StrColumn
- getRefinementFlagsPosn
  
  public StrColumn getRefinementFlagsPosn()
  
  A code which indicates the refinement restraints or constraints applied to the positional coordinates of this site.
  
  Returns:
  
  StrColumn
- getRestraints
  
  public StrColumn getRestraints()
  
  A description of restraints applied to specific parameters at this site during refinement. See also _atom_site.refinement_flags and _refine_ls.number_restraints.
  
  Returns:
  
  StrColumn
- getSiteSymmetryOrder
  
  public IntColumn getSiteSymmetryOrder()
  
  The number of times application of the crystallographic symmetry to the coordinates for this site generates the same coordinates. That is: multiplicity of the general position ------------------------------------ _atom_site.site_symmetry_multiplicity
  
  Returns:
  
  IntColumn
- getTensorBeta
  
  public FloatColumn getTensorBeta()
  
  The symmetric anisotropic atomic displacement tensor beta[I,J] appears in a structure factor expression as: t = exp -[ beta11 h h + ............ 2 beta23 k l ] It is related to the adp matrices U(IJ) and B(IJ) as follows: t = exp -2pi**2 ( U11 h h a* a* + ...... 2 U23 k l b* c* ) t = exp - 0.25 ( B11 h h a* a* + ...... 2 B23 k l b* c* )
  
  Returns:
  
  FloatColumn
- getTypeSymbol
  
  public StrColumn getTypeSymbol()
  
  A code to identify the atom specie(s) occupying this site. This code must match a corresponding _atom_type.symbol. The specification of this code is optional if component_0 of the _atom_site.label is used for this purpose. See _atom_type.symbol.
  
  Returns:
  
  StrColumn
- getUEquivGeomMean
  
  public FloatColumn getUEquivGeomMean()
  
  Equivalent isotropic atomic displacement parameter, U(equiv), in angstroms squared, calculated as the geometric mean of the anisotropic atomic displacement parameters. U(equiv) = (U~i~ U~j~ U~k~)^1/3^ U~n~ = the principal components of the orthogonalised U^ij^
  
  Returns:
  
  FloatColumn
- getUIsoOrEquiv
  
  public FloatColumn getUIsoOrEquiv()
  
  Isotropic atomic displacement parameter, or equivalent isotropic atomic displacement parameter, U(equiv), in angstroms squared, calculated from anisotropic atomic displacement parameters. U(equiv) = (1/3) sum~i~[sum~j~(U^ij^ a*~i~ a*~j~ a~i~ a~j~)] a = the real-space cell lengths a* = the reciprocal-space cell lengths Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44, 775-776.
  
  Returns:
  
  FloatColumn
- getWyckoffSymbol
  
  public StrColumn getWyckoffSymbol()
  
  The Wyckoff symbol (letter) as listed in the space-group section of International Tables for Crystallography, Vol. A (1987).
  
  Returns:
  
  StrColumn
- getThermalDisplaceType
  
  public StrColumn getThermalDisplaceType()
  
  Code for type of atomic displacement parameters used for the site.
  
  Returns:
  
  StrColumn
- getAdpType
  
  public StrColumn getAdpType()
  
  Code for type of atomic displacement parameters used for the site.
  
  Returns:
  
  StrColumn
- getBEquivGeomMeanEsd
  
  public FloatColumn getBEquivGeomMeanEsd()
  
  Standard Uncertainty value for the Equivalent isotropic atomic displacement parameter, B(equiv), in angstroms squared, calculated as the geometric mean of the anisotropic atomic displacement parameters.
  
  Returns:
  
  FloatColumn
- getBEquivGeomMeanSu
  
  public FloatColumn getBEquivGeomMeanSu()
  
  Standard Uncertainty value for the Equivalent isotropic atomic displacement parameter, B(equiv), in angstroms squared, calculated as the geometric mean of the anisotropic atomic displacement parameters.
  
  Returns:
  
  FloatColumn
- getBIsoOrEquivEsd
  
  public FloatColumn getBIsoOrEquivEsd()
  
  Standard Uncertainty value for the Isotropic atomic displacement parameter, or equivalent isotropic atomic displacement parameter, B(equiv), in angstroms squared, calculated from anisotropic temperature factor parameters.
  
  Returns:
  
  FloatColumn
- getBIsoOrEquivSu
  
  public FloatColumn getBIsoOrEquivSu()
  
  Standard Uncertainty value for the Isotropic atomic displacement parameter, or equivalent isotropic atomic displacement parameter, B(equiv), in angstroms squared, calculated from anisotropic temperature factor parameters.
  
  Returns:
  
  FloatColumn
- getCartnXEsd
  
  public FloatColumn getCartnXEsd()
  
  Standard uncertainty values of the atom site coordinates in angstroms specified according to a set of orthogonal Cartesian axes related to the cell axes as specified by the _atom_sites_Cartn_transform.axes description.
  
  Returns:
  
  FloatColumn
- getCartnXSu
  
  public FloatColumn getCartnXSu()
  
  Standard uncertainty values of the atom site coordinates in angstroms specified according to a set of orthogonal Cartesian axes related to the cell axes as specified by the _atom_sites_Cartn_transform.axes description.
  
  Returns:
  
  FloatColumn
- getCartnYEsd
  
  public FloatColumn getCartnYEsd()
  
  Standard uncertainty values of the atom site coordinates in angstroms specified according to a set of orthogonal Cartesian axes related to the cell axes as specified by the _atom_sites_Cartn_transform.axes description.
  
  Returns:
  
  FloatColumn
- getCartnYSu
  
  public FloatColumn getCartnYSu()
  
  Standard uncertainty values of the atom site coordinates in angstroms specified according to a set of orthogonal Cartesian axes related to the cell axes as specified by the _atom_sites_Cartn_transform.axes description.
  
  Returns:
  
  FloatColumn
- getCartnZEsd
  
  public FloatColumn getCartnZEsd()
  
  Standard uncertainty values of the atom site coordinates in angstroms specified according to a set of orthogonal Cartesian axes related to the cell axes as specified by the _atom_sites_Cartn_transform.axes description.
  
  Returns:
  
  FloatColumn
- getCartnZSu
  
  public FloatColumn getCartnZSu()
  
  Standard uncertainty values of the atom site coordinates in angstroms specified according to a set of orthogonal Cartesian axes related to the cell axes as specified by the _atom_sites_Cartn_transform.axes description.
  
  Returns:
  
  FloatColumn
- getDetails
  
  public StrColumn getDetails()
  
  A description of special aspects of this site. See also _atom_site.refinement_flags.
  
  Returns:
  
  StrColumn
- getDescription
  
  public StrColumn getDescription()
  
  A description of special aspects of this site. See also _atom_site.refinement_flags.
  
  Returns:
  
  StrColumn
- getFractXEsd
  
  public FloatColumn getFractXEsd()
  
  Standard uncertainty value of the atom site coordinates as fractions of the cell length values.
  
  Returns:
  
  FloatColumn
- getFractXSu
  
  public FloatColumn getFractXSu()
  
  Standard uncertainty value of the atom site coordinates as fractions of the cell length values.
  
  Returns:
  
  FloatColumn
- getFractYEsd
  
  public FloatColumn getFractYEsd()
  
  Standard uncertainty value of the atom site coordinates as fractions of the cell length values.
  
  Returns:
  
  FloatColumn
- getFractYSu
  
  public FloatColumn getFractYSu()
  
  Standard uncertainty value of the atom site coordinates as fractions of the cell length values.
  
  Returns:
  
  FloatColumn
- getFractZEsd
  
  public FloatColumn getFractZEsd()
  
  Standard uncertainty value of the atom site coordinates as fractions of the cell length values.
  
  Returns:
  
  FloatColumn
- getFractZSu
  
  public FloatColumn getFractZSu()
  
  Standard uncertainty value of the atom site coordinates as fractions of the cell length values.
  
  Returns:
  
  FloatColumn
- getId
  
  public StrColumn getId()
  
  This label is a unique identifier for a particular site in the asymmetric unit of the crystal unit cell. It is made up of components, _atom_site.label_component_0 to *_6, which may be specified as separate data items. Component 0 usually matches one of the specified _atom_type.symbol codes. This is not mandatory if an _atom_site.type_symbol item is included in the atom site list. The _atom_site.type_symbol always takes precedence over an _atom_site.label in the identification of the atom type. The label components 1 to 6 are optional, and normally only components 0 and 1 are used. Note that components 0 and 1 are concatenated, while all other components, if specified, are separated by an underline character. Underline separators are only used if higher-order components exist. If an intermediate component is not used it may be omitted provided the underline separators are inserted. For example the label 'C233__ggg' is acceptable and represents the components C, 233, '', and ggg. Each label may have a different number of components.
  
  Returns:
  
  StrColumn
- getLabel
  
  public StrColumn getLabel()
  
  This label is a unique identifier for a particular site in the asymmetric unit of the crystal unit cell. It is made up of components, _atom_site.label_component_0 to *_6, which may be specified as separate data items. Component 0 usually matches one of the specified _atom_type.symbol codes. This is not mandatory if an _atom_site.type_symbol item is included in the atom site list. The _atom_site.type_symbol always takes precedence over an _atom_site.label in the identification of the atom type. The label components 1 to 6 are optional, and normally only components 0 and 1 are used. Note that components 0 and 1 are concatenated, while all other components, if specified, are separated by an underline character. Underline separators are only used if higher-order components exist. If an intermediate component is not used it may be omitted provided the underline separators are inserted. For example the label 'C233__ggg' is acceptable and represents the components C, 233, '', and ggg. Each label may have a different number of components.
  
  Returns:
  
  StrColumn
- getOccupancyEsd
  
  public FloatColumn getOccupancyEsd()
  
  Standard Uncertainty value for the The fraction of the atom type present at this site.
  
  Returns:
  
  FloatColumn
- getOccupancySu
  
  public FloatColumn getOccupancySu()
  
  Standard Uncertainty value for the The fraction of the atom type present at this site.
  
  Returns:
  
  FloatColumn
- getSymmetryMultiplicity
  
  public IntColumn getSymmetryMultiplicity()
  
  The number of different sites that are generated by the application of the space-group symmetry to the coordinates given for this site. It is equal to the multiplicity given for this Wyckoff site in International Tables for Cryst. Vol. A (2002). It is equal to the multiplicity of the general position divided by the order of the site symmetry given in _atom_site.site_symmetry_order.
  
  Returns:
  
  IntColumn
- getSiteSymmetryMultiplicity
  
  public IntColumn getSiteSymmetryMultiplicity()
  
  The number of different sites that are generated by the application of the space-group symmetry to the coordinates given for this site. It is equal to the multiplicity given for this Wyckoff site in International Tables for Cryst. Vol. A (2002). It is equal to the multiplicity of the general position divided by the order of the site symmetry given in _atom_site.site_symmetry_order.
  
  Returns:
  
  IntColumn
- getUEquivGeomMeanEsd
  
  public FloatColumn getUEquivGeomMeanEsd()
  
  Standard uncertainty values (esds) of the U(equiv).
  
  Returns:
  
  FloatColumn
- getUEquivGeomMeanSu
  
  public FloatColumn getUEquivGeomMeanSu()
  
  Standard uncertainty values (esds) of the U(equiv).
  
  Returns:
  
  FloatColumn
- getUIsoOrEquivEsd
  
  public FloatColumn getUIsoOrEquivEsd()
  
  Standard uncertainty values (esds) of the U(iso) or U(equiv).
  
  Returns:
  
  FloatColumn
- getUIsoOrEquivSu
  
  public FloatColumn getUIsoOrEquivSu()
  
  Standard uncertainty values (esds) of the U(iso) or U(equiv).
  
  Returns:
  
  FloatColumn
- getAnisoB11
  
  public FloatColumn getAnisoB11()
  
  These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.
  
  Returns:
  
  FloatColumn
- getB11
  
  public FloatColumn getB11()
  
  These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.
  
  Returns:
  
  FloatColumn
- getAnisoB11Esd
  
  public FloatColumn getAnisoB11Esd()
  
  These are the standard uncertainty values (SU) for the standard form of the Bij anisotropic atomic displacement components (see _aniso_BIJ. Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Bij calculation.
  
  Returns:
  
  FloatColumn
- getB11Esd
  
  public FloatColumn getB11Esd()
  
  These are the standard uncertainty values (SU) for the standard form of the Bij anisotropic atomic displacement components (see _aniso_BIJ. Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Bij calculation.
  
  Returns:
  
  FloatColumn
- getB11Su
  
  public FloatColumn getB11Su()
  
  These are the standard uncertainty values (SU) for the standard form of the Bij anisotropic atomic displacement components (see _aniso_BIJ. Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Bij calculation.
  
  Returns:
  
  FloatColumn
- getAnisoB12
  
  public FloatColumn getAnisoB12()
  
  These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.
  
  Returns:
  
  FloatColumn
- getB12
  
  public FloatColumn getB12()
  
  These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.
  
  Returns:
  
  FloatColumn
- getAnisoB12Esd
  
  public FloatColumn getAnisoB12Esd()
  
  These are the standard uncertainty values (SU) for the standard form of the Bij anisotropic atomic displacement components (see _aniso_BIJ. Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Bij calculation.
  
  Returns:
  
  FloatColumn
- getB12Esd
  
  public FloatColumn getB12Esd()
  
  These are the standard uncertainty values (SU) for the standard form of the Bij anisotropic atomic displacement components (see _aniso_BIJ. Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Bij calculation.
  
  Returns:
  
  FloatColumn
- getB12Su
  
  public FloatColumn getB12Su()
  
  These are the standard uncertainty values (SU) for the standard form of the Bij anisotropic atomic displacement components (see _aniso_BIJ. Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Bij calculation.
  
  Returns:
  
  FloatColumn
- getAnisoB13
  
  public FloatColumn getAnisoB13()
  
  These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.
  
  Returns:
  
  FloatColumn
- getB13
  
  public FloatColumn getB13()
  
  These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.
  
  Returns:
  
  FloatColumn
- getAnisoB13Esd
  
  public FloatColumn getAnisoB13Esd()
  
  These are the standard uncertainty values (SU) for the standard form of the Bij anisotropic atomic displacement components (see _aniso_BIJ. Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Bij calculation.
  
  Returns:
  
  FloatColumn
- getB13Esd
  
  public FloatColumn getB13Esd()
  
  These are the standard uncertainty values (SU) for the standard form of the Bij anisotropic atomic displacement components (see _aniso_BIJ. Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Bij calculation.
  
  Returns:
  
  FloatColumn
- getB13Su
  
  public FloatColumn getB13Su()
  
  These are the standard uncertainty values (SU) for the standard form of the Bij anisotropic atomic displacement components (see _aniso_BIJ. Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Bij calculation.
  
  Returns:
  
  FloatColumn
- getAnisoB22
  
  public FloatColumn getAnisoB22()
  
  These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.
  
  Returns:
  
  FloatColumn
- getB22
  
  public FloatColumn getB22()
  
  These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.
  
  Returns:
  
  FloatColumn
- getAnisoB22Esd
  
  public FloatColumn getAnisoB22Esd()
  
  These are the standard uncertainty values (SU) for the standard form of the Bij anisotropic atomic displacement components (see _aniso_BIJ. Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Bij calculation.
  
  Returns:
  
  FloatColumn
- getB22Esd
  
  public FloatColumn getB22Esd()
  
  These are the standard uncertainty values (SU) for the standard form of the Bij anisotropic atomic displacement components (see _aniso_BIJ. Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Bij calculation.
  
  Returns:
  
  FloatColumn
- getB22Su
  
  public FloatColumn getB22Su()
  
  These are the standard uncertainty values (SU) for the standard form of the Bij anisotropic atomic displacement components (see _aniso_BIJ. Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Bij calculation.
  
  Returns:
  
  FloatColumn
- getAnisoB23
  
  public FloatColumn getAnisoB23()
  
  These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.
  
  Returns:
  
  FloatColumn
- getB23
  
  public FloatColumn getB23()
  
  These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.
  
  Returns:
  
  FloatColumn
- getAnisoB23Esd
  
  public FloatColumn getAnisoB23Esd()
  
  These are the standard uncertainty values (SU) for the standard form of the Bij anisotropic atomic displacement components (see _aniso_BIJ. Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Bij calculation.
  
  Returns:
  
  FloatColumn
- getB23Esd
  
  public FloatColumn getB23Esd()
  
  These are the standard uncertainty values (SU) for the standard form of the Bij anisotropic atomic displacement components (see _aniso_BIJ. Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Bij calculation.
  
  Returns:
  
  FloatColumn
- getB23Su
  
  public FloatColumn getB23Su()
  
  These are the standard uncertainty values (SU) for the standard form of the Bij anisotropic atomic displacement components (see _aniso_BIJ. Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Bij calculation.
  
  Returns:
  
  FloatColumn
- getAnisoB33
  
  public FloatColumn getAnisoB33()
  
  These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.
  
  Returns:
  
  FloatColumn
- getB33
  
  public FloatColumn getB33()
  
  These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.
  
  Returns:
  
  FloatColumn
- getAnisoB33Esd
  
  public FloatColumn getAnisoB33Esd()
  
  These are the standard uncertainty values (SU) for the standard form of the Bij anisotropic atomic displacement components (see _aniso_BIJ. Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Bij calculation.
  
  Returns:
  
  FloatColumn
- getB33Esd
  
  public FloatColumn getB33Esd()
  
  These are the standard uncertainty values (SU) for the standard form of the Bij anisotropic atomic displacement components (see _aniso_BIJ. Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Bij calculation.
  
  Returns:
  
  FloatColumn
- getB33Su
  
  public FloatColumn getB33Su()
  
  These are the standard uncertainty values (SU) for the standard form of the Bij anisotropic atomic displacement components (see _aniso_BIJ. Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Bij calculation.
  
  Returns:
  
  FloatColumn
- getRatio
  
  public FloatColumn getRatio()
  
  Ratio of the maximum to minimum eigenvalues of the atomic displacement (thermal) ellipsoids.
  
  Returns:
  
  FloatColumn
- getAnisoRatio
  
  public FloatColumn getAnisoRatio()
  
  Ratio of the maximum to minimum eigenvalues of the atomic displacement (thermal) ellipsoids.
  
  Returns:
  
  FloatColumn
- getAnisoU11
  
  public FloatColumn getAnisoU11()
  
  These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-2pi^2^ sum~i~ [sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row.
  
  Returns:
  
  FloatColumn
- getU11
  
  public FloatColumn getU11()
  
  These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-2pi^2^ sum~i~ [sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row.
  
  Returns:
  
  FloatColumn
- getAnisoU11Esd
  
  public FloatColumn getAnisoU11Esd()
  
  These are the standard uncertainty values (SU) for the standard form of the Uij anisotropic atomic displacement components (see _aniso_UIJ. Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Uij calculation.
  
  Returns:
  
  FloatColumn
- getU11Esd
  
  public FloatColumn getU11Esd()
  
  These are the standard uncertainty values (SU) for the standard form of the Uij anisotropic atomic displacement components (see _aniso_UIJ. Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Uij calculation.
  
  Returns:
  
  FloatColumn
- getU11Su
  
  public FloatColumn getU11Su()
  
  These are the standard uncertainty values (SU) for the standard form of the Uij anisotropic atomic displacement components (see _aniso_UIJ. Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Uij calculation.
  
  Returns:
  
  FloatColumn
- getAnisoU12
  
  public FloatColumn getAnisoU12()
  
  These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-2pi^2^ sum~i~ [sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row.
  
  Returns:
  
  FloatColumn
- getU12
  
  public FloatColumn getU12()
  
  These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-2pi^2^ sum~i~ [sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row.
  
  Returns:
  
  FloatColumn
- getAnisoU12Esd
  
  public FloatColumn getAnisoU12Esd()
  
  These are the standard uncertainty values (SU) for the standard form of the Uij anisotropic atomic displacement components (see _aniso_UIJ. Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Uij calculation.
  
  Returns:
  
  FloatColumn
- getU12Esd
  
  public FloatColumn getU12Esd()
  
  These are the standard uncertainty values (SU) for the standard form of the Uij anisotropic atomic displacement components (see _aniso_UIJ. Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Uij calculation.
  
  Returns:
  
  FloatColumn
- getU12Su
  
  public FloatColumn getU12Su()
  
  These are the standard uncertainty values (SU) for the standard form of the Uij anisotropic atomic displacement components (see _aniso_UIJ. Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Uij calculation.
  
  Returns:
  
  FloatColumn
- getAnisoU13
  
  public FloatColumn getAnisoU13()
  
  These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-2pi^2^ sum~i~ [sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row.
  
  Returns:
  
  FloatColumn
- getU13
  
  public FloatColumn getU13()
  
  These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-2pi^2^ sum~i~ [sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row.
  
  Returns:
  
  FloatColumn
- getAnisoU13Esd
  
  public FloatColumn getAnisoU13Esd()
  
  These are the standard uncertainty values (SU) for the standard form of the Uij anisotropic atomic displacement components (see _aniso_UIJ. Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Uij calculation.
  
  Returns:
  
  FloatColumn
- getU13Esd
  
  public FloatColumn getU13Esd()
  
  These are the standard uncertainty values (SU) for the standard form of the Uij anisotropic atomic displacement components (see _aniso_UIJ. Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Uij calculation.
  
  Returns:
  
  FloatColumn
- getU13Su
  
  public FloatColumn getU13Su()
  
  These are the standard uncertainty values (SU) for the standard form of the Uij anisotropic atomic displacement components (see _aniso_UIJ. Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Uij calculation.
  
  Returns:
  
  FloatColumn
- getAnisoU22
  
  public FloatColumn getAnisoU22()
  
  These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-2pi^2^ sum~i~ [sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row.
  
  Returns:
  
  FloatColumn
- getU22
  
  public FloatColumn getU22()
  
  These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-2pi^2^ sum~i~ [sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row.
  
  Returns:
  
  FloatColumn
- getAnisoU22Esd
  
  public FloatColumn getAnisoU22Esd()
  
  These are the standard uncertainty values (SU) for the standard form of the Uij anisotropic atomic displacement components (see _aniso_UIJ. Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Uij calculation.
  
  Returns:
  
  FloatColumn
- getU22Esd
  
  public FloatColumn getU22Esd()
  
  These are the standard uncertainty values (SU) for the standard form of the Uij anisotropic atomic displacement components (see _aniso_UIJ. Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Uij calculation.
  
  Returns:
  
  FloatColumn
- getU22Su
  
  public FloatColumn getU22Su()
  
  These are the standard uncertainty values (SU) for the standard form of the Uij anisotropic atomic displacement components (see _aniso_UIJ. Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Uij calculation.
  
  Returns:
  
  FloatColumn
- getAnisoU23
  
  public FloatColumn getAnisoU23()
  
  These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-2pi^2^ sum~i~ [sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row.
  
  Returns:
  
  FloatColumn
- getU23
  
  public FloatColumn getU23()
  
  These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-2pi^2^ sum~i~ [sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row.
  
  Returns:
  
  FloatColumn
- getAnisoU23Esd
  
  public FloatColumn getAnisoU23Esd()
  
  These are the standard uncertainty values (SU) for the standard form of the Uij anisotropic atomic displacement components (see _aniso_UIJ. Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Uij calculation.
  
  Returns:
  
  FloatColumn
- getU23Esd
  
  public FloatColumn getU23Esd()
  
  These are the standard uncertainty values (SU) for the standard form of the Uij anisotropic atomic displacement components (see _aniso_UIJ. Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Uij calculation.
  
  Returns:
  
  FloatColumn
- getU23Su
  
  public FloatColumn getU23Su()
  
  These are the standard uncertainty values (SU) for the standard form of the Uij anisotropic atomic displacement components (see _aniso_UIJ. Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Uij calculation.
  
  Returns:
  
  FloatColumn
- getAnisoU33
  
  public FloatColumn getAnisoU33()
  
  These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-2pi^2^ sum~i~ [sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row.
  
  Returns:
  
  FloatColumn
- getU33
  
  public FloatColumn getU33()
  
  These are the standard anisotropic atomic displacement components in angstroms squared which appear in the structure factor term: T = exp{-2pi^2^ sum~i~ [sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] } h = the Miller indices a* = the reciprocal-space cell lengths The unique elements of the real symmetric matrix are entered by row.
  
  Returns:
  
  FloatColumn
- getAnisoU33Esd
  
  public FloatColumn getAnisoU33Esd()
  
  These are the standard uncertainty values (SU) for the standard form of the Uij anisotropic atomic displacement components (see _aniso_UIJ. Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Uij calculation.
  
  Returns:
  
  FloatColumn
- getU33Esd
  
  public FloatColumn getU33Esd()
  
  These are the standard uncertainty values (SU) for the standard form of the Uij anisotropic atomic displacement components (see _aniso_UIJ. Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Uij calculation.
  
  Returns:
  
  FloatColumn
- getU33Su
  
  public FloatColumn getU33Su()
  
  These are the standard uncertainty values (SU) for the standard form of the Uij anisotropic atomic displacement components (see _aniso_UIJ. Because these values are TYPE measurand, the su values may in practice be auto generated as part of the Uij calculation.
  
  Returns:
  
  FloatColumn

Class AtomSite

Nested Class Summary

Nested classes/interfaces inherited from interface org.rcsb.cif.model.Category

Field Summary

Fields inherited from class org.rcsb.cif.schema.DelegatingCategory.DelegatingCifCoreCategory

Constructor Summary

Method Summary

Methods inherited from class org.rcsb.cif.schema.DelegatingCategory.DelegatingCifCoreCategory

Methods inherited from class java.lang.Object

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

Constructor Details

Method Details