Class AtomSiteAnisotrop

  • All Implemented Interfaces:
    Category

    @Generated("org.rcsb.cif.generator.SchemaGenerator")
    public class AtomSiteAnisotrop
    extends BaseCategory
    Data items in the ATOM_SITE_ANISOTROP category record details about anisotropic displacement parameters. If the ATOM_SITE_ANISOTROP category is used for storing these data, the corresponding ATOM_SITE data items are not used.
    • Method Summary

      All Methods Instance Methods Concrete Methods 
      Modifier and Type Method Description
      FloatColumn getB11()
      The elements of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: 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 These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places.
      FloatColumn getB11Esd()
      The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.B.
      FloatColumn getB12()
      The elements of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: 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 These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places.
      FloatColumn getB12Esd()
      The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.B.
      FloatColumn getB13()
      The elements of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: 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 These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places.
      FloatColumn getB13Esd()
      The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.B.
      FloatColumn getB22()
      The elements of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: 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 These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places.
      FloatColumn getB22Esd()
      The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.B.
      FloatColumn getB23()
      The elements of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: 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 These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places.
      FloatColumn getB23Esd()
      The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.B.
      FloatColumn getB33()
      The elements of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: 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 These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places.
      FloatColumn getB33Esd()
      The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.B.
      StrColumn getId()
      This data item is a pointer to _atom_site.id in the ATOM_SITE category.
      StrColumn getPdbxAuthAltId()
      Pointer to _atom_site.pdbx_auth_alt_id.
      StrColumn getPdbxAuthAsymId()
      Pointer to _atom_site.auth_asym_id
      StrColumn getPdbxAuthAtomId()
      Pointer to _atom_site.auth_atom_id
      StrColumn getPdbxAuthAtomName()
      Author's atom name.
      StrColumn getPdbxAuthCompId()
      Pointer to _atom_site.auth_comp_id
      StrColumn getPdbxAuthSeqId()
      Pointer to _atom_site.auth_seq_id
      StrColumn getPdbxLabelAltId()
      Pointer to _atom_site.label_alt_id.
      StrColumn getPdbxLabelAsymId()
      Pointer to _atom_site.label_asym_id
      StrColumn getPdbxLabelAtomId()
      Pointer to _atom_site.label_atom_id
      StrColumn getPdbxLabelCompId()
      Pointer to _atom_site.label_comp_id
      StrColumn getPdbxLabelInsCode()
      NDB INSERTION CODE
      IntColumn getPdbxLabelSeqId()
      Pointer to _atom_site.label_seq_id
      StrColumn getPdbxNotInAsym()
      Will identify with a 'Y' that this strand got generated.
      StrColumn getPdbxPDBAtomName()
      PDB atom name.
      StrColumn getPdbxPDBInsCode()
      Pointer to _atom_site.pdbx_PDB_ins_code
      IntColumn getPdbxPDBModelNum()
      Pointer to _atom_site.pdbx_PDB_model_num
      StrColumn getPdbxPDBResidueName()
      PDB residue name.
      StrColumn getPdbxPDBResidueNo()
      PDB residue number.
      StrColumn getPdbxPDBStrandId()
      PDB strand id.
      FloatColumn getRatio()
      Ratio of the maximum to minimum principal axes of displacement (thermal) ellipsoids.
      StrColumn getTypeSymbol()
      This data item is a pointer to _atom_type.symbol in the ATOM_TYPE category.
      FloatColumn getU11()
      The elements of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^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 These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places.
      FloatColumn getU11Esd()
      The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.U.
      FloatColumn getU12()
      The elements of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^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 These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places.
      FloatColumn getU12Esd()
      The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.U.
      FloatColumn getU13()
      The elements of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^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 These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places.
      FloatColumn getU13Esd()
      The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.U.
      FloatColumn getU22()
      The elements of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^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 These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places.
      FloatColumn getU22Esd()
      The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.U.
      FloatColumn getU23()
      The elements of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^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 These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places.
      FloatColumn getU23Esd()
      The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.U.
      FloatColumn getU33()
      The elements of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^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 These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places.
      FloatColumn getU33Esd()
      The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.U.
    • Constructor Detail

      • AtomSiteAnisotrop

        public AtomSiteAnisotrop​(String name,
                                 int rowCount,
                                 Object[] encodedColumns)
      • AtomSiteAnisotrop

        public AtomSiteAnisotrop​(String name)
    • Method Detail

      • getB11

        public FloatColumn getB11()
        The elements of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: 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 These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. 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()
        The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.B.
        Returns:
        FloatColumn
      • getB12

        public FloatColumn getB12()
        The elements of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: 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 These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. 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()
        The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.B.
        Returns:
        FloatColumn
      • getB13

        public FloatColumn getB13()
        The elements of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: 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 These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. 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()
        The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.B.
        Returns:
        FloatColumn
      • getB22

        public FloatColumn getB22()
        The elements of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: 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 These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. 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()
        The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.B.
        Returns:
        FloatColumn
      • getB23

        public FloatColumn getB23()
        The elements of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: 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 These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. 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()
        The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.B.
        Returns:
        FloatColumn
      • getB33

        public FloatColumn getB33()
        The elements of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: 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 These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. 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()
        The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.B.
        Returns:
        FloatColumn
      • getRatio

        public FloatColumn getRatio()
        Ratio of the maximum to minimum principal axes of displacement (thermal) ellipsoids.
        Returns:
        FloatColumn
      • getId

        public StrColumn getId()
        This data item is a pointer to _atom_site.id in the ATOM_SITE category.
        Returns:
        StrColumn
      • getTypeSymbol

        public StrColumn getTypeSymbol()
        This data item is a pointer to _atom_type.symbol in the ATOM_TYPE category.
        Returns:
        StrColumn
      • getU11

        public FloatColumn getU11()
        The elements of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^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 These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row.
        Returns:
        FloatColumn
      • getU11Esd

        public FloatColumn getU11Esd()
        The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.U.
        Returns:
        FloatColumn
      • getU12

        public FloatColumn getU12()
        The elements of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^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 These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row.
        Returns:
        FloatColumn
      • getU12Esd

        public FloatColumn getU12Esd()
        The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.U.
        Returns:
        FloatColumn
      • getU13

        public FloatColumn getU13()
        The elements of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^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 These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row.
        Returns:
        FloatColumn
      • getU13Esd

        public FloatColumn getU13Esd()
        The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.U.
        Returns:
        FloatColumn
      • getU22

        public FloatColumn getU22()
        The elements of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^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 These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row.
        Returns:
        FloatColumn
      • getU22Esd

        public FloatColumn getU22Esd()
        The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.U.
        Returns:
        FloatColumn
      • getU23

        public FloatColumn getU23()
        The elements of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^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 These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row.
        Returns:
        FloatColumn
      • getU23Esd

        public FloatColumn getU23Esd()
        The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.U.
        Returns:
        FloatColumn
      • getU33

        public FloatColumn getU33()
        The elements of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^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 These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row.
        Returns:
        FloatColumn
      • getU33Esd

        public FloatColumn getU33Esd()
        The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.U.
        Returns:
        FloatColumn
      • getPdbxAuthSeqId

        public StrColumn getPdbxAuthSeqId()
        Pointer to _atom_site.auth_seq_id
        Returns:
        StrColumn
      • getPdbxAuthAltId

        public StrColumn getPdbxAuthAltId()
        Pointer to _atom_site.pdbx_auth_alt_id.
        Returns:
        StrColumn
      • getPdbxAuthAsymId

        public StrColumn getPdbxAuthAsymId()
        Pointer to _atom_site.auth_asym_id
        Returns:
        StrColumn
      • getPdbxAuthAtomId

        public StrColumn getPdbxAuthAtomId()
        Pointer to _atom_site.auth_atom_id
        Returns:
        StrColumn
      • getPdbxAuthCompId

        public StrColumn getPdbxAuthCompId()
        Pointer to _atom_site.auth_comp_id
        Returns:
        StrColumn
      • getPdbxLabelSeqId

        public IntColumn getPdbxLabelSeqId()
        Pointer to _atom_site.label_seq_id
        Returns:
        IntColumn
      • getPdbxLabelAltId

        public StrColumn getPdbxLabelAltId()
        Pointer to _atom_site.label_alt_id.
        Returns:
        StrColumn
      • getPdbxLabelAsymId

        public StrColumn getPdbxLabelAsymId()
        Pointer to _atom_site.label_asym_id
        Returns:
        StrColumn
      • getPdbxLabelAtomId

        public StrColumn getPdbxLabelAtomId()
        Pointer to _atom_site.label_atom_id
        Returns:
        StrColumn
      • getPdbxLabelCompId

        public StrColumn getPdbxLabelCompId()
        Pointer to _atom_site.label_comp_id
        Returns:
        StrColumn
      • getPdbxPDBInsCode

        public StrColumn getPdbxPDBInsCode()
        Pointer to _atom_site.pdbx_PDB_ins_code
        Returns:
        StrColumn
      • getPdbxPDBModelNum

        public IntColumn getPdbxPDBModelNum()
        Pointer to _atom_site.pdbx_PDB_model_num
        Returns:
        IntColumn
      • getPdbxNotInAsym

        public StrColumn getPdbxNotInAsym()
        Will identify with a 'Y' that this strand got generated.
        Returns:
        StrColumn
      • getPdbxPDBResidueNo

        public StrColumn getPdbxPDBResidueNo()
        PDB residue number.
        Returns:
        StrColumn
      • getPdbxPDBResidueName

        public StrColumn getPdbxPDBResidueName()
        PDB residue name.
        Returns:
        StrColumn
      • getPdbxPDBStrandId

        public StrColumn getPdbxPDBStrandId()
        PDB strand id.
        Returns:
        StrColumn
      • getPdbxPDBAtomName

        public StrColumn getPdbxPDBAtomName()
        PDB atom name.
        Returns:
        StrColumn
      • getPdbxAuthAtomName

        public StrColumn getPdbxAuthAtomName()
        Author's atom name.
        Returns:
        StrColumn
      • getPdbxLabelInsCode

        public StrColumn getPdbxLabelInsCode()
        NDB INSERTION CODE
        Returns:
        StrColumn