Package org.rcsb.cif.model.generated

Class Chemical

  • All Implemented Interfaces:
    Category
    @Generated("org.rcsb.cif.generator.SchemaGenerator")
public class Chemical
extends BaseCategory
    Data items in the CHEMICAL category would not in general be used in a macromolecular CIF. See instead the ENTITY data items. Data items in the CHEMICAL category record details about the composition and chemical properties of the compounds. The formula data items must agree with those that specify the density, unit-cell and Z values.

    • Constructor Detail

      • Chemical

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

      • Chemical

        public Chemical​(String name)

    • Method Detail

      • getEntryId

        public StrColumn getEntryId()
        This data item is a pointer to _entry.id in the ENTRY category.
        Returns:
        StrColumn

      • getCompoundSource

        public StrColumn getCompoundSource()
        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.
        Returns:
        StrColumn

      • getMeltingPoint

        public FloatColumn getMeltingPoint()
        The temperature in kelvins at which the crystalline solid changes to a liquid.
        Returns:
        FloatColumn

      • getNameCommon

        public StrColumn getNameCommon()
        Trivial name by which the compound is commonly known.
        Returns:
        StrColumn

      • getNameMineral

        public StrColumn getNameMineral()
        Mineral name accepted by the International Mineralogical Association. Use only for natural minerals. See also _chemical.compound_source.
        Returns:
        StrColumn

      • getNameStructureType

        public StrColumn getNameStructureType()
        Commonly used structure-type name. Usually only applied to minerals or inorganic compounds.
        Returns:
        StrColumn

      • getNameSystematic

        public StrColumn getNameSystematic()
        IUPAC or Chemical Abstracts full name of the compound.
        Returns:
        StrColumn

      • getAbsoluteConfiguration

        public StrColumn getAbsoluteConfiguration()
        Necessary conditions for the assignment of _chemical.absolute_configuration are given by H. D. Flack and G. Bernardinelli (1999, 2000). Ref: 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)
        Returns:
        StrColumn

      • getMeltingPointGt

        public FloatColumn getMeltingPointGt()
        A temperature in kelvins above which the melting point (the temperature at which the crystalline solid changes to a liquid) lies. _chemical.melting_point_gt and _chemical.melting_point_lt allow a range of temperatures to be given. _chemical.melting_point should always be used in preference to these two items whenever possible.
        Returns:
        FloatColumn

      • getMeltingPointLt

        public FloatColumn getMeltingPointLt()
        A temperature in kelvins below which the melting point (the temperature at which the crystalline solid changes to a liquid) lies. _chemical.melting_point_gt and _chemical.melting_point_lt allow a range of temperatures to be given. _chemical.melting_point should always be used in preference to these two items whenever possible.
        Returns:
        FloatColumn

      • getOpticalRotation

        public StrColumn getOpticalRotation()
        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 as defined above, and SOLV is the chemical formula of the solvent.
        Returns:
        StrColumn

      • getPropertiesBiological

        public StrColumn getPropertiesBiological()
        A free-text description of the biological properties of the material.
        Returns:
        StrColumn

      • getPropertiesPhysical

        public StrColumn getPropertiesPhysical()
        A free-text description of the physical properties of the material.
        Returns:
        StrColumn

      • getTemperatureDecomposition

        public FloatColumn getTemperatureDecomposition()
        The temperature in kelvins at which the solid decomposes.
        Returns:
        FloatColumn

      • getTemperatureDecompositionEsd

        public FloatColumn getTemperatureDecompositionEsd()
        The estimated standard deviation of _chemical.temperature_decomposition.
        Returns:
        FloatColumn

      • getTemperatureDecompositionGt

        public FloatColumn getTemperatureDecompositionGt()
        A temperature in kelvins above which the solid is known to decompose. _chemical.temperature_decomposition_gt and _chemical.temperature_decomposition_lt allow a range of temperatures to be given. _chemical.temperature_decomposition should always be used in preference to these two items whenever possible.
        Returns:
        FloatColumn

      • getTemperatureDecompositionLt

        public FloatColumn getTemperatureDecompositionLt()
        A temperature in kelvins below which the solid is known to decompose. _chemical.temperature_decomposition_gt and _chemical.temperature_decomposition_lt allow a range of temperatures to be given. _chemical.temperature_decomposition should always be used in preference to these two items whenever possible.
        Returns:
        FloatColumn

      • getTemperatureSublimation

        public FloatColumn getTemperatureSublimation()
        The temperature in kelvins at which the solid sublimes.
        Returns:
        FloatColumn

      • getTemperatureSublimationEsd

        public FloatColumn getTemperatureSublimationEsd()
        The estimated standard deviation of _chemical.temperature_sublimation.
        Returns:
        FloatColumn

      • getTemperatureSublimationGt

        public FloatColumn getTemperatureSublimationGt()
        A temperature in kelvins above which the solid is known to sublime. _chemical.temperature_sublimation_gt and _chemical.temperature_sublimation_lt allow a range of temperatures to be given. _chemical.temperature_sublimation should always be used in preference to these two items whenever possible.
        Returns:
        FloatColumn

      • getTemperatureSublimationLt

        public FloatColumn getTemperatureSublimationLt()
        A temperature in kelvins below which the solid is known to sublime. _chemical.temperature_sublimation_gt and _chemical.temperature_sublimation_lt allow a range of temperatures to be given. _chemical.temperature_sublimation should always be used in preference to these two items whenever possible.
        Returns:
        FloatColumn