Package org.rcsb.cif.schema.mm

Class Chemical

java.lang.Object
org.rcsb.cif.schema.DelegatingCategory
org.rcsb.cif.schema.mm.Chemical
All Implemented Interfaces:
Category
@Generated("org.rcsb.cif.schema.generator.SchemaGenerator")
public class Chemical
extends DelegatingCategory
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 Details

  • Method Details

    • createDelegate

      protected Column createDelegate​(String columnName, Column column)
      Overrides:
      createDelegate in class DelegatingCategory

    • 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