Package org.rcsb.cif.schema.core

Class AtomSiteAniso

java.lang.Object
org.rcsb.cif.schema.DelegatingCategory.DelegatingCifCoreCategory
org.rcsb.cif.schema.core.AtomSiteAniso
All Implemented Interfaces:
Category
@Generated("org.rcsb.cif.schema.generator.SchemaGenerator")
public class AtomSiteAniso
extends DelegatingCategory.DelegatingCifCoreCategory
The CATEGORY of data items used to describe the anisotropic thermal parameters of the atomic sites in a crystal structure.

  • 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
    AtomSiteAniso​(CifCoreBlock parentBlock)  

  • Method Summary

    Modifier and Type Method Description
    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.
    StrColumn getId()
    Anisotropic atomic displacement parameters are usually looped in a separate list.
    StrColumn getLabel()
    Anisotropic atomic displacement parameters are usually looped in a separate list.
    FloatColumn getMatrixB()
    The symmetric anisotropic atomic displacement matrix B.
    FloatColumn getMatrixU()
    The symmetric anisotropic atomic displacement matrix U.
    FloatColumn getRatio()
    Ratio of the maximum to minimum eigenvalues of the atomic displacement (thermal) ellipsoids.
    StrColumn getTypeSymbol()
    This _atom_type.symbol code links the anisotropic atom parameters to the atom type data associated with this site and must match one of the _atom_type.symbol codes in this list.
    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.

    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

  • Method Details

    • getMatrixB

      public FloatColumn getMatrixB()
      The symmetric anisotropic atomic displacement matrix B.
      Returns:
      FloatColumn

    • getMatrixU

      public FloatColumn getMatrixU()
      The symmetric anisotropic atomic displacement matrix U.
      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

    • 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

    • 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

    • 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

    • 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

    • 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

    • 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

    • 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

    • 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

    • 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

    • 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

    • 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

    • getId

      public StrColumn getId()
      Anisotropic atomic displacement parameters are usually looped in a separate list. If this is the case, this code must match the _atom_site.label of the associated atom in the atom coordinate list and conform with the same rules described in _atom_site.label.
      Returns:
      StrColumn

    • getLabel

      public StrColumn getLabel()
      Anisotropic atomic displacement parameters are usually looped in a separate list. If this is the case, this code must match the _atom_site.label of the associated atom in the atom coordinate list and conform with the same rules described in _atom_site.label.
      Returns:
      StrColumn

    • getRatio

      public FloatColumn getRatio()
      Ratio of the maximum to minimum eigenvalues of the atomic displacement (thermal) ellipsoids.
      Returns:
      FloatColumn

    • getTypeSymbol

      public StrColumn getTypeSymbol()
      This _atom_type.symbol code links the anisotropic atom parameters to the atom type data associated with this site and must match one of the _atom_type.symbol codes in this list.
      Returns:
      StrColumn

    • 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

    • 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

    • 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

    • 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

    • 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

    • 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

    • 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

    • 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

    • 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

    • 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

    • 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

    • 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