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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 which describe the composition and
* chemical properties of the compound under study. The formula data
* items must be consistent with the density, unit-cell and Z values.
*/
@Generated("org.rcsb.cif.schema.generator.SchemaGenerator")
public class Chemical extends DelegatingCategory.DelegatingCifCoreCategory {
private static final String NAME = "chemical";
public Chemical(CifCoreBlock parentBlock) {
super(NAME, parentBlock);
}
/**
* Necessary conditions for this assignment are given by
* Flack, H. D. & Bernardinelli, G. (1999). Acta Cryst. A55,
* 908-915. (http://www.iucr.org/paper?sh0129)
* Flack, H. D. & Bernardinelli, G. (2000). J. Appl. Cryst.
* 33, 1143-1148. (http://www.iucr.org/paper?ks0021)
* @return StrColumn
*/
public StrColumn getAbsoluteConfiguration() {
return new DelegatingStrColumn(parentBlock.getColumn("chemical_absolute_configuration"));
}
/**
* Description of the source of the compound under study, or of the
* parent molecule if a simple derivative is studied. This includes
* the place of discovery for minerals or the actual source of a
* natural product.
* @return StrColumn
*/
public StrColumn getCompoundSource() {
return new DelegatingStrColumn(parentBlock.getColumn("chemical_compound_source"));
}
/**
* The enantioexcess of the bulk material from which the crystals
* were grown. A value of 0.0 indicates the racemate. A value of
* 1.0 indicates that the compound is enantiomerically pure.
* Enantioexcess is defined in the IUPAC Recommendations
* (Moss et al., 1996). The composition of the crystal
* and bulk must be the same.
* Ref: Moss G. P. et al. (1996). Basic Terminology of
* Stereochemistry. Pure Appl. Chem., 68, 2193-2222.
* http://www.chem.qmul.ac.uk/iupac/stereo/index.html
* @return FloatColumn
*/
public FloatColumn getEnantioexcessBulk() {
return new DelegatingFloatColumn(parentBlock.getColumn("chemical_enantioexcess_bulk"));
}
/**
* Standard uncertainty of _chemical.enantioexcess_bulk.
* @return FloatColumn
*/
public FloatColumn getEnantioexcessBulkSu() {
return new DelegatingFloatColumn(parentBlock.getColumn("chemical_enantioexcess_bulk_su"));
}
/**
* Technique used to determine the enantioexcess of the bulk compound.
* @return StrColumn
*/
public StrColumn getEnantioexcessBulkTechnique() {
return new DelegatingStrColumn(parentBlock.getColumn("chemical_enantioexcess_bulk_technique"));
}
/**
* The enantioexcess of the crystal used for the diffraction
* study. A value of 0.0 indicates the racemate. A value of
* 1.0 indicates that the crystal is enantiomerically pure.
* Enantioexcess is defined in the IUPAC Recommendations
* (Moss et al., 1996).
* Ref: Moss G. P. et al. (1996). Basic Terminology of
* Stereochemistry. Pure Appl. Chem., 68, 2193-2222.
* http://www.chem.qmul.ac.uk/iupac/stereo/index.html
* @return FloatColumn
*/
public FloatColumn getEnantioexcessCrystal() {
return new DelegatingFloatColumn(parentBlock.getColumn("chemical_enantioexcess_crystal"));
}
/**
* Standard uncertainty of _chemical.enantioexcess_crystal.
* @return FloatColumn
*/
public FloatColumn getEnantioexcessCrystalSu() {
return new DelegatingFloatColumn(parentBlock.getColumn("chemical_enantioexcess_crystal_su"));
}
/**
* Technique used to determine the enantioexcess of the crystal.
* @return StrColumn
*/
public StrColumn getEnantioexcessCrystalTechnique() {
return new DelegatingStrColumn(parentBlock.getColumn("chemical_enantioexcess_crystal_technique"));
}
/**
* The IUPAC International Chemical Identifier (InChI) is a
* textual identifier for chemical substances, designed to provide
* a standard and human-readable way to encode molecular information
* and to facilitate the search for such information in databases
* and on the web.
* Ref: McNaught, A. (2006). Chem. Int. (IUPAC), 28 (6), 12-14.
* http://www.iupac.org/inchi/
* @return StrColumn
*/
public StrColumn getIdentifierInchi() {
return new DelegatingStrColumn(parentBlock.getColumn("chemical_identifier_inchi"));
}
/**
* The InChIKey is a compact hashed version of the full InChI
* (IUPAC International Chemical Identifier), designed to allow
* for easy web searches of chemical compounds. See
* http://www.iupac.org/inchi/
* @return StrColumn
*/
public StrColumn getIdentifierInchiKey() {
return new DelegatingStrColumn(parentBlock.getColumn("chemical_identifier_inchi_key"));
}
/**
* Version number of the InChI standard to which the associated
* chemical identifier string applies.
* @return StrColumn
*/
public StrColumn getIdentifierInchiVersion() {
return new DelegatingStrColumn(parentBlock.getColumn("chemical_identifier_inchi_version"));
}
/**
* The temperature at which a crystalline solid changes to a liquid.
* @return FloatColumn
*/
public FloatColumn getMeltingPoint() {
return new DelegatingFloatColumn(parentBlock.getColumn("chemical_melting_point"));
}
/**
* Standard uncertainty of _chemical.melting_point.
* @return FloatColumn
*/
public FloatColumn getMeltingPointSu() {
return new DelegatingFloatColumn(parentBlock.getColumn("chemical_melting_point_su"));
}
/**
* A temperature above which the melting point lies.
* _chemical.melting_point should be used in preference where possible.
* @return FloatColumn
*/
public FloatColumn getMeltingPointGt() {
return new DelegatingFloatColumn(parentBlock.getColumn("chemical_melting_point_gt"));
}
/**
* A temperature below which the melting point lies.
* _chemical.melting_point should be used in preference where possible.
* @return FloatColumn
*/
public FloatColumn getMeltingPointLt() {
return new DelegatingFloatColumn(parentBlock.getColumn("chemical_melting_point_lt"));
}
/**
* Trivial name by which the compound is commonly known.
* @return StrColumn
*/
public StrColumn getNameCommon() {
return new DelegatingStrColumn(parentBlock.getColumn("chemical_name_common"));
}
/**
* Mineral name accepted by the International Mineralogical Association.
* Use only for natural minerals.
* @return StrColumn
*/
public StrColumn getNameMineral() {
return new DelegatingStrColumn(parentBlock.getColumn("chemical_name_mineral"));
}
/**
* Commonly used structure-type name. Usually only applied to
* minerals or inorganic compounds.
* @return StrColumn
*/
public StrColumn getNameStructureType() {
return new DelegatingStrColumn(parentBlock.getColumn("chemical_name_structure_type"));
}
/**
* IUPAC or Chemical Abstracts full name of compound.
* @return StrColumn
*/
public StrColumn getNameSystematic() {
return new DelegatingStrColumn(parentBlock.getColumn("chemical_name_systematic"));
}
/**
* The optical rotation in solution of the compound is
* specified in the following format:
*
* '[\a]^TEMP^~WAVE~ = SORT (c = CONC, SOLV)'
*
* where: TEMP is the temperature of the measurement in degrees Celsius,
* WAVE is an indication of the wavelength of the light
* used for the measurement,
* CONC is the concentration of the solution given as the
* mass of the substance in g in 100 ml of solution,
* SORT is the signed value (preceded by a + or a - sign)
* of 100.\a/(l.c), where \a is the signed optical
* rotation in degrees measured in a cell of length l in
* dm and c is the value of CONC in g, and
* SOLV is the chemical formula of the solvent.
* @return StrColumn
*/
public StrColumn getOpticalRotation() {
return new DelegatingStrColumn(parentBlock.getColumn("chemical_optical_rotation"));
}
/**
* A description of the biological properties of the material.
* @return StrColumn
*/
public StrColumn getPropertiesBiological() {
return new DelegatingStrColumn(parentBlock.getColumn("chemical_properties_biological"));
}
/**
* A description of the physical properties of the material.
* @return StrColumn
*/
public StrColumn getPropertiesPhysical() {
return new DelegatingStrColumn(parentBlock.getColumn("chemical_properties_physical"));
}
/**
* The temperature at which a crystalline solid decomposes.
* @return FloatColumn
*/
public FloatColumn getTemperatureDecomposition() {
return new DelegatingFloatColumn(parentBlock.getColumn("chemical_temperature_decomposition"));
}
/**
* The temperature above which a crystalline solid decomposes.
* _chemical.temperature_decomposition should be used in preference.
* @return FloatColumn
*/
public FloatColumn getTemperatureDecompositionGt() {
return new DelegatingFloatColumn(parentBlock.getColumn("chemical_temperature_decomposition_gt"));
}
/**
* The temperature below which a crystalline solid decomposes.
* _chemical.temperature_decomposition should be used in preference.
* @return FloatColumn
*/
public FloatColumn getTemperatureDecompositionLt() {
return new DelegatingFloatColumn(parentBlock.getColumn("chemical_temperature_decomposition_lt"));
}
/**
* The temperature at which a crystalline solid sublimates.
* @return FloatColumn
*/
public FloatColumn getTemperatureSublimation() {
return new DelegatingFloatColumn(parentBlock.getColumn("chemical_temperature_sublimation"));
}
/**
* The temperature above which a crystalline solid sublimates.
* _chemical.temperature_sublimation should be used in preference.
* @return FloatColumn
*/
public FloatColumn getTemperatureSublimationGt() {
return new DelegatingFloatColumn(parentBlock.getColumn("chemical_temperature_sublimation_gt"));
}
/**
* The temperature below which a crystalline solid sublimates.
* _chemical.temperature_sublimation should be used in preference.
* @return FloatColumn
*/
public FloatColumn getTemperatureSublimationLt() {
return new DelegatingFloatColumn(parentBlock.getColumn("chemical_temperature_sublimation_lt"));
}
/**
* Standard uncertainty of the temperature at which
* a crystalline solid decomposes.
* @return FloatColumn
*/
public FloatColumn getTemperatureDecompositionEsd() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("chemical_temperature_decomposition_esd", "chemical_temperature_decomposition_su"));
}
/**
* Standard uncertainty of the temperature at which
* a crystalline solid decomposes.
* @return FloatColumn
*/
public FloatColumn getTemperatureDecompositionSu() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("chemical_temperature_decomposition_esd", "chemical_temperature_decomposition_su"));
}
/**
* Standard uncertainty of the temperature at which
* a crystalline solid sublimates.
* @return FloatColumn
*/
public FloatColumn getTemperatureSublimationEsd() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("chemical_temperature_sublimation_esd", "chemical_temperature_sublimation_su"));
}
/**
* Standard uncertainty of the temperature at which
* a crystalline solid sublimates.
* @return FloatColumn
*/
public FloatColumn getTemperatureSublimationSu() {
return new DelegatingFloatColumn(parentBlock.getAliasedColumn("chemical_temperature_sublimation_esd", "chemical_temperature_sublimation_su"));
}
}
