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package org.rcsb.cif.schema.core;
import org.rcsb.cif.model.*;
import org.rcsb.cif.schema.*;
import javax.annotation.Generated;
/**
* The CATEGORY of data items used to describe atom site information
* used in crystallographic structure studies.
*/
@Generated("org.rcsb.cif.schema.generator.SchemaGenerator")
public class AtomSite extends DelegatingCategory.DelegatingCifCoreCategory {
private static final String NAME = "atom_site";
public AtomSite(CifCoreBlock parentBlock) {
super(NAME, parentBlock);
}
/**
* Number of hydrogen atoms attached to the atom at this site
* excluding any H atoms for which coordinates (measured or calculated)
* are given.
* @return IntColumn
*/
public IntColumn getAttachedHydrogens() {
return new DelegatingIntColumn(parentBlock.getColumn("atom_site_attached_hydrogens"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getBEquivGeomMean() {
return new DelegatingFloatColumn(parentBlock.getColumn("atom_site_b_equiv_geom_mean"));
}
/**
* 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 vectors
* 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.
* @return FloatColumn
*/
public FloatColumn getBIsoOrEquiv() {
return new DelegatingFloatColumn(parentBlock.getColumn("atom_site_b_iso_or_equiv"));
}
/**
* The _atom_site.label of the atom site to which the 'geometry-
* calculated' atom site is attached.
* @return StrColumn
*/
public StrColumn getCalcAttachedAtom() {
return new DelegatingStrColumn(parentBlock.getColumn("atom_site_calc_attached_atom"));
}
/**
* 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.
* @return StrColumn
*/
public StrColumn getCalcFlag() {
return new DelegatingStrColumn(parentBlock.getColumn("atom_site_calc_flag"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getCartnX() {
return new DelegatingFloatColumn(parentBlock.getColumn("atom_site_cartn_x"));
}
/**
* Vector of Cartesian (orthogonal angstrom) atom site coordinates.
* @return FloatColumn
*/
public FloatColumn getCartnXyz() {
return new DelegatingFloatColumn(parentBlock.getColumn("atom_site_cartn_xyz"));
}
/**
* Standard uncertainty of _atom_site.Cartn_xyz.
* @return FloatColumn
*/
public FloatColumn getCartnXyzSu() {
return new DelegatingFloatColumn(parentBlock.getColumn("atom_site_cartn_xyz_su"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getCartnY() {
return new DelegatingFloatColumn(parentBlock.getColumn("atom_site_cartn_y"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getCartnZ() {
return new DelegatingFloatColumn(parentBlock.getColumn("atom_site_cartn_z"));
}
/**
* This number links an atom site to the chemical connectivity list.
* It must match a number specified by _chemical_conn_atom.number.
* @return IntColumn
*/
public IntColumn getChemicalConnNumber() {
return new DelegatingIntColumn(parentBlock.getColumn("atom_site_chemical_conn_number"));
}
/**
* A description of the constraints applied to parameters at this
* site during refinement. See also _atom_site.refinement_flags
* and _refine_ls.number_constraints.
* @return StrColumn
*/
public StrColumn getConstraints() {
return new DelegatingStrColumn(parentBlock.getColumn("atom_site_constraints"));
}
/**
* 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.
* @return StrColumn
*/
public StrColumn getDisorderAssembly() {
return new DelegatingStrColumn(parentBlock.getColumn("atom_site_disorder_assembly"));
}
/**
* 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.
* @return StrColumn
*/
public StrColumn getDisorderGroup() {
return new DelegatingStrColumn(parentBlock.getColumn("atom_site_disorder_group"));
}
/**
* Atom site coordinates as fractions of the cell length values.
* @return FloatColumn
*/
public FloatColumn getFractX() {
return new DelegatingFloatColumn(parentBlock.getColumn("atom_site_fract_x"));
}
/**
* Vector of atom site coordinates projected onto the crystal unit
* cell as fractions of the cell lengths.
* @return FloatColumn
*/
public FloatColumn getFractXyz() {
return new DelegatingFloatColumn(parentBlock.getColumn("atom_site_fract_xyz"));
}
/**
* Standard uncertainty of _atom_site.fract_xyz.
* @return FloatColumn
*/
public FloatColumn getFractXyzSu() {
return new DelegatingFloatColumn(parentBlock.getColumn("atom_site_fract_xyz_su"));
}
/**
* Atom site coordinates as fractions of the cell length values.
* @return FloatColumn
*/
public FloatColumn getFractY() {
return new DelegatingFloatColumn(parentBlock.getColumn("atom_site_fract_y"));
}
/**
* Atom site coordinates as fractions of the cell length values.
* @return FloatColumn
*/
public FloatColumn getFractZ() {
return new DelegatingFloatColumn(parentBlock.getColumn("atom_site_fract_z"));
}
/**
* 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.
* @return StrColumn
*/
public StrColumn getLabelComponent0() {
return new DelegatingStrColumn(parentBlock.getColumn("atom_site_label_component_0"));
}
/**
* See label_component_0 description.
* @return StrColumn
*/
public StrColumn getLabelComponent1() {
return new DelegatingStrColumn(parentBlock.getColumn("atom_site_label_component_1"));
}
/**
* See label_component_0 description.
* @return StrColumn
*/
public StrColumn getLabelComponent2() {
return new DelegatingStrColumn(parentBlock.getColumn("atom_site_label_component_2"));
}
/**
* See label_component_0 description.
* @return StrColumn
*/
public StrColumn getLabelComponent3() {
return new DelegatingStrColumn(parentBlock.getColumn("atom_site_label_component_3"));
}
/**
* See label_component_0 description.
* @return StrColumn
*/
public StrColumn getLabelComponent4() {
return new DelegatingStrColumn(parentBlock.getColumn("atom_site_label_component_4"));
}
/**
* See label_component_0 description.
* @return StrColumn
*/
public StrColumn getLabelComponent5() {
return new DelegatingStrColumn(parentBlock.getColumn("atom_site_label_component_5"));
}
/**
* See label_component_0 description.
* @return StrColumn
*/
public StrColumn getLabelComponent6() {
return new DelegatingStrColumn(parentBlock.getColumn("atom_site_label_component_6"));
}
/**
* 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).
* @return FloatColumn
*/
public FloatColumn getOccupancy() {
return new DelegatingFloatColumn(parentBlock.getColumn("atom_site_occupancy"));
}
/**
* 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.
* @return StrColumn
*/
public StrColumn getRefinementFlags() {
return new DelegatingStrColumn(parentBlock.getColumn("atom_site_refinement_flags"));
}
/**
* A code which indicates the refinement restraints or constraints
* applied to the atomic displacement parameters of this site.
* @return StrColumn
*/
public StrColumn getRefinementFlagsAdp() {
return new DelegatingStrColumn(parentBlock.getColumn("atom_site_refinement_flags_adp"));
}
/**
* A code which indicates the refinement restraints or constraints
* applied to the occupancy of this site.
* @return StrColumn
*/
public StrColumn getRefinementFlagsOccupancy() {
return new DelegatingStrColumn(parentBlock.getColumn("atom_site_refinement_flags_occupancy"));
}
/**
* A code which indicates the refinement restraints or constraints
* applied to the positional coordinates of this site.
* @return StrColumn
*/
public StrColumn getRefinementFlagsPosn() {
return new DelegatingStrColumn(parentBlock.getColumn("atom_site_refinement_flags_posn"));
}
/**
* A description of restraints applied to specific parameters at
* this site during refinement. See also _atom_site.refinement_flags
* and _refine_ls.number_restraints.
* @return StrColumn
*/
public StrColumn getRestraints() {
return new DelegatingStrColumn(parentBlock.getColumn("atom_site_restraints"));
}
/**
* 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
* @return IntColumn
*/
public IntColumn getSiteSymmetryOrder() {
return new DelegatingIntColumn(parentBlock.getColumn("atom_site_site_symmetry_order"));
}
/**
* 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* )
* @return FloatColumn
*/
public FloatColumn getTensorBeta() {
return new DelegatingFloatColumn(parentBlock.getColumn("atom_site_tensor_beta"));
}
/**
* Standard uncertainty of _atom_site.tensor_beta.
* @return FloatColumn
*/
public FloatColumn getTensorBetaSu() {
return new DelegatingFloatColumn(parentBlock.getColumn("atom_site_tensor_beta_su"));
}
/**
* 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.
* @return StrColumn
*/
public StrColumn getTypeSymbol() {
return new DelegatingStrColumn(parentBlock.getColumn("atom_site_type_symbol"));
}
/**
* 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^
* @return FloatColumn
*/
public FloatColumn getUEquivGeomMean() {
return new DelegatingFloatColumn(parentBlock.getColumn("atom_site_u_equiv_geom_mean"));
}
/**
* 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 vectors
* a* = the reciprocal-space cell lengths
* Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44, 775-776.
* @return FloatColumn
*/
public FloatColumn getUIsoOrEquiv() {
return new DelegatingFloatColumn(parentBlock.getColumn("atom_site_u_iso_or_equiv"));
}
/**
* The Wyckoff symbol (letter) as listed in the space-group section
* of International Tables for Crystallography, Vol. A (1987).
* @return StrColumn
*/
public StrColumn getWyckoffSymbol() {
return new DelegatingStrColumn(parentBlock.getColumn("atom_site_wyckoff_symbol"));
}
/**
* Code for type of atomic displacement parameters used for the site.
* @return StrColumn
*/
public StrColumn getThermalDisplaceType() {
return new DelegatingStrColumn(parentBlock.getAliasedColumn("atom_site_thermal_displace_type", "atom_site_adp_type"));
}
/**
* Code for type of atomic displacement parameters used for the site.
* @return StrColumn
*/
public StrColumn getAdpType() {
return new DelegatingStrColumn(parentBlock.getAliasedColumn("atom_site_thermal_displace_type", "atom_site_adp_type"));
}
/**
* Standard uncertainty of the equivalent isotropic atomic displacement
* parameter, B(equiv), in angstroms squared, calculated as the geometric
* mean of the anisotropic atomic displacement parameters.
* @return FloatColumn
*/
public FloatColumn getBEquivGeomMeanEsd() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_B_equiv_geom_mean_esd", "atom_site_b_equiv_geom_mean_su"));
}
/**
* Standard uncertainty of the equivalent isotropic atomic displacement
* parameter, B(equiv), in angstroms squared, calculated as the geometric
* mean of the anisotropic atomic displacement parameters.
* @return FloatColumn
*/
public FloatColumn getBEquivGeomMeanSu() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_B_equiv_geom_mean_esd", "atom_site_b_equiv_geom_mean_su"));
}
/**
* Standard uncertainty of the isotropic atomic displacement parameter,
* or equivalent isotropic atomic displacement parameter, B(equiv),
* in angstroms squared, calculated from anisotropic temperature
* factor parameters.
* @return FloatColumn
*/
public FloatColumn getBIsoOrEquivEsd() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_B_iso_or_equiv_esd", "atom_site_b_iso_or_equiv_su"));
}
/**
* Standard uncertainty of the isotropic atomic displacement parameter,
* or equivalent isotropic atomic displacement parameter, B(equiv),
* in angstroms squared, calculated from anisotropic temperature
* factor parameters.
* @return FloatColumn
*/
public FloatColumn getBIsoOrEquivSu() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_B_iso_or_equiv_esd", "atom_site_b_iso_or_equiv_su"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getCartnXEsd() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_Cartn_x_esd", "atom_site_cartn_x_su"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getCartnXSu() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_Cartn_x_esd", "atom_site_cartn_x_su"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getCartnYEsd() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_Cartn_y_esd", "atom_site_cartn_y_su"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getCartnYSu() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_Cartn_y_esd", "atom_site_cartn_y_su"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getCartnZEsd() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_Cartn_z_esd", "atom_site_cartn_z_su"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getCartnZSu() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_Cartn_z_esd", "atom_site_cartn_z_su"));
}
/**
* A description of special aspects of this site. See also
* _atom_site.refinement_flags.
* @return StrColumn
*/
public StrColumn getDetails() {
return new DelegatingStrColumn(parentBlock.getAliasedColumn("atom_site_details", "atom_site_description"));
}
/**
* A description of special aspects of this site. See also
* _atom_site.refinement_flags.
* @return StrColumn
*/
public StrColumn getDescription() {
return new DelegatingStrColumn(parentBlock.getAliasedColumn("atom_site_details", "atom_site_description"));
}
/**
* Standard uncertainty value of the atom site coordinates
* as fractions of the cell length values.
* @return FloatColumn
*/
public FloatColumn getFractXEsd() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_fract_x_esd", "atom_site_fract_x_su"));
}
/**
* Standard uncertainty value of the atom site coordinates
* as fractions of the cell length values.
* @return FloatColumn
*/
public FloatColumn getFractXSu() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_fract_x_esd", "atom_site_fract_x_su"));
}
/**
* Standard uncertainty value of the atom site coordinates
* as fractions of the cell length values.
* @return FloatColumn
*/
public FloatColumn getFractYEsd() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_fract_y_esd", "atom_site_fract_y_su"));
}
/**
* Standard uncertainty value of the atom site coordinates
* as fractions of the cell length values.
* @return FloatColumn
*/
public FloatColumn getFractYSu() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_fract_y_esd", "atom_site_fract_y_su"));
}
/**
* Standard uncertainty value of the atom site coordinates
* as fractions of the cell length values.
* @return FloatColumn
*/
public FloatColumn getFractZEsd() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_fract_z_esd", "atom_site_fract_z_su"));
}
/**
* Standard uncertainty value of the atom site coordinates
* as fractions of the cell length values.
* @return FloatColumn
*/
public FloatColumn getFractZSu() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_fract_z_esd", "atom_site_fract_z_su"));
}
/**
* 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.
* @return StrColumn
*/
public StrColumn getId() {
return new DelegatingStrColumn(parentBlock.getAliasedColumn("atom_site_id", "atom_site_label"));
}
/**
* 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.
* @return StrColumn
*/
public StrColumn getLabel() {
return new DelegatingStrColumn(parentBlock.getAliasedColumn("atom_site_id", "atom_site_label"));
}
/**
* Standard uncertainty of the fraction of the atom type
* present at this site.
* @return FloatColumn
*/
public FloatColumn getOccupancyEsd() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_occupancy_esd", "atom_site_occupancy_su"));
}
/**
* Standard uncertainty of the fraction of the atom type
* present at this site.
* @return FloatColumn
*/
public FloatColumn getOccupancySu() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_occupancy_esd", "atom_site_occupancy_su"));
}
/**
* 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.
* @return IntColumn
*/
public IntColumn getSymmetryMultiplicity() {
return new DelegatingIntColumn(parentBlock.getAliasedColumn("atom_site_symmetry_multiplicity", "atom_site_site_symmetry_multiplicity"));
}
/**
* 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.
* @return IntColumn
*/
public IntColumn getSiteSymmetryMultiplicity() {
return new DelegatingIntColumn(parentBlock.getAliasedColumn("atom_site_symmetry_multiplicity", "atom_site_site_symmetry_multiplicity"));
}
/**
* Standard uncertainty values (esds) of the U(equiv).
* @return FloatColumn
*/
public FloatColumn getUEquivGeomMeanEsd() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_U_equiv_geom_mean_esd", "atom_site_u_equiv_geom_mean_su"));
}
/**
* Standard uncertainty values (esds) of the U(equiv).
* @return FloatColumn
*/
public FloatColumn getUEquivGeomMeanSu() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_U_equiv_geom_mean_esd", "atom_site_u_equiv_geom_mean_su"));
}
/**
* Standard uncertainty values (esds) of the U(iso) or U(equiv).
* @return FloatColumn
*/
public FloatColumn getUIsoOrEquivEsd() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_U_iso_or_equiv_esd", "atom_site_u_iso_or_equiv_su"));
}
/**
* Standard uncertainty values (esds) of the U(iso) or U(equiv).
* @return FloatColumn
*/
public FloatColumn getUIsoOrEquivSu() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_U_iso_or_equiv_esd", "atom_site_u_iso_or_equiv_su"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getAnisoB11() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[1][1]", "atom_site_anisotrop_B[1][1]", "atom_site_aniso_b_11"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getB11() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[1][1]", "atom_site_anisotrop_B[1][1]", "atom_site_aniso_b_11"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getAnisoB11Esd() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[1][1]_esd", "atom_site_anisotrop_B[1][1]_esd", "atom_site_aniso_b_11_su"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getB11Esd() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[1][1]_esd", "atom_site_anisotrop_B[1][1]_esd", "atom_site_aniso_b_11_su"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getB11Su() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[1][1]_esd", "atom_site_anisotrop_B[1][1]_esd", "atom_site_aniso_b_11_su"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getAnisoB12() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[1][2]", "atom_site_anisotrop_B[1][2]", "atom_site_aniso_b_12"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getB12() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[1][2]", "atom_site_anisotrop_B[1][2]", "atom_site_aniso_b_12"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getAnisoB12Esd() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[1][2]_esd", "atom_site_anisotrop_B[1][2]_esd", "atom_site_aniso_b_12_su"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getB12Esd() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[1][2]_esd", "atom_site_anisotrop_B[1][2]_esd", "atom_site_aniso_b_12_su"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getB12Su() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[1][2]_esd", "atom_site_anisotrop_B[1][2]_esd", "atom_site_aniso_b_12_su"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getAnisoB13() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[1][3]", "atom_site_anisotrop_B[1][3]", "atom_site_aniso_b_13"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getB13() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[1][3]", "atom_site_anisotrop_B[1][3]", "atom_site_aniso_b_13"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getAnisoB13Esd() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[1][3]_esd", "atom_site_anisotrop_B[1][3]_esd", "atom_site_aniso_b_13_su"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getB13Esd() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[1][3]_esd", "atom_site_anisotrop_B[1][3]_esd", "atom_site_aniso_b_13_su"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getB13Su() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[1][3]_esd", "atom_site_anisotrop_B[1][3]_esd", "atom_site_aniso_b_13_su"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getAnisoB22() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[2][2]", "atom_site_anisotrop_B[2][2]", "atom_site_aniso_b_22"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getB22() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[2][2]", "atom_site_anisotrop_B[2][2]", "atom_site_aniso_b_22"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getAnisoB22Esd() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[2][2]_esd", "atom_site_anisotrop_B[2][2]_esd", "atom_site_aniso_b_22_su"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getB22Esd() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[2][2]_esd", "atom_site_anisotrop_B[2][2]_esd", "atom_site_aniso_b_22_su"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getB22Su() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[2][2]_esd", "atom_site_anisotrop_B[2][2]_esd", "atom_site_aniso_b_22_su"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getAnisoB23() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[2][3]", "atom_site_anisotrop_B[2][3]", "atom_site_aniso_b_23"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getB23() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[2][3]", "atom_site_anisotrop_B[2][3]", "atom_site_aniso_b_23"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getAnisoB23Esd() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[2][3]_esd", "atom_site_anisotrop_B[2][3]_esd", "atom_site_aniso_b_23_su"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getB23Esd() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[2][3]_esd", "atom_site_anisotrop_B[2][3]_esd", "atom_site_aniso_b_23_su"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getB23Su() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[2][3]_esd", "atom_site_anisotrop_B[2][3]_esd", "atom_site_aniso_b_23_su"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getAnisoB33() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[3][3]", "atom_site_anisotrop_B[3][3]", "atom_site_aniso_b_33"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getB33() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[3][3]", "atom_site_anisotrop_B[3][3]", "atom_site_aniso_b_33"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getAnisoB33Esd() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[3][3]_esd", "atom_site_anisotrop_B[3][3]_esd", "atom_site_aniso_b_33_su"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getB33Esd() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[3][3]_esd", "atom_site_anisotrop_B[3][3]_esd", "atom_site_aniso_b_33_su"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getB33Su() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_B[3][3]_esd", "atom_site_anisotrop_B[3][3]_esd", "atom_site_aniso_b_33_su"));
}
/**
* Ratio of the maximum to minimum eigenvalues of the atomic
* displacement (thermal) ellipsoids.
* @return FloatColumn
*/
public FloatColumn getRatio() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_anisotrop_ratio", "atom_site_aniso_ratio"));
}
/**
* Ratio of the maximum to minimum eigenvalues of the atomic
* displacement (thermal) ellipsoids.
* @return FloatColumn
*/
public FloatColumn getAnisoRatio() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_anisotrop_ratio", "atom_site_aniso_ratio"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getAnisoU11() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[1][1]", "atom_site_anisotrop_U[1][1]", "atom_site_aniso_u_11"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getU11() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[1][1]", "atom_site_anisotrop_U[1][1]", "atom_site_aniso_u_11"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getAnisoU11Esd() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[1][1]_esd", "atom_site_anisotrop_U[1][1]_esd", "atom_site_aniso_u_11_su"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getU11Esd() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[1][1]_esd", "atom_site_anisotrop_U[1][1]_esd", "atom_site_aniso_u_11_su"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getU11Su() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[1][1]_esd", "atom_site_anisotrop_U[1][1]_esd", "atom_site_aniso_u_11_su"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getAnisoU12() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[1][2]", "atom_site_anisotrop_U[1][2]", "atom_site_aniso_u_12"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getU12() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[1][2]", "atom_site_anisotrop_U[1][2]", "atom_site_aniso_u_12"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getAnisoU12Esd() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[1][2]_esd", "atom_site_anisotrop_U[1][2]_esd", "atom_site_aniso_u_12_su"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getU12Esd() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[1][2]_esd", "atom_site_anisotrop_U[1][2]_esd", "atom_site_aniso_u_12_su"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getU12Su() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[1][2]_esd", "atom_site_anisotrop_U[1][2]_esd", "atom_site_aniso_u_12_su"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getAnisoU13() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[1][3]", "atom_site_anisotrop_U[1][3]", "atom_site_aniso_u_13"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getU13() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[1][3]", "atom_site_anisotrop_U[1][3]", "atom_site_aniso_u_13"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getAnisoU13Esd() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[1][3]_esd", "atom_site_anisotrop_U[1][3]_esd", "atom_site_aniso_u_13_su"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getU13Esd() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[1][3]_esd", "atom_site_anisotrop_U[1][3]_esd", "atom_site_aniso_u_13_su"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getU13Su() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[1][3]_esd", "atom_site_anisotrop_U[1][3]_esd", "atom_site_aniso_u_13_su"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getAnisoU22() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[2][2]", "atom_site_anisotrop_U[2][2]", "atom_site_aniso_u_22"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getU22() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[2][2]", "atom_site_anisotrop_U[2][2]", "atom_site_aniso_u_22"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getAnisoU22Esd() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[2][2]_esd", "atom_site_anisotrop_U[2][2]_esd", "atom_site_aniso_u_22_su"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getU22Esd() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[2][2]_esd", "atom_site_anisotrop_U[2][2]_esd", "atom_site_aniso_u_22_su"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getU22Su() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[2][2]_esd", "atom_site_anisotrop_U[2][2]_esd", "atom_site_aniso_u_22_su"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getAnisoU23() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[2][3]", "atom_site_anisotrop_U[2][3]", "atom_site_aniso_u_23"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getU23() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[2][3]", "atom_site_anisotrop_U[2][3]", "atom_site_aniso_u_23"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getAnisoU23Esd() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[2][3]_esd", "atom_site_anisotrop_U[2][3]_esd", "atom_site_aniso_u_23_su"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getU23Esd() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[2][3]_esd", "atom_site_anisotrop_U[2][3]_esd", "atom_site_aniso_u_23_su"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getU23Su() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[2][3]_esd", "atom_site_anisotrop_U[2][3]_esd", "atom_site_aniso_u_23_su"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getAnisoU33() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[3][3]", "atom_site_anisotrop_U[3][3]", "atom_site_aniso_u_33"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getU33() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[3][3]", "atom_site_anisotrop_U[3][3]", "atom_site_aniso_u_33"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getAnisoU33Esd() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[3][3]_esd", "atom_site_anisotrop_U[3][3]_esd", "atom_site_aniso_u_33_su"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getU33Esd() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[3][3]_esd", "atom_site_anisotrop_U[3][3]_esd", "atom_site_aniso_u_33_su"));
}
/**
* 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.
* @return FloatColumn
*/
public FloatColumn getU33Su() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("atom_site_aniso_U[3][3]_esd", "atom_site_anisotrop_U[3][3]_esd", "atom_site_aniso_u_33_su"));
}
}
