Class PdbxNmrEnsemble

  • All Implemented Interfaces:
    Category

    @Generated("org.rcsb.cif.generator.SchemaGenerator")
    public class PdbxNmrEnsemble
    extends BaseCategory
    This category contains the information that describes the ensemble of deposited structures. If only an average structure has been deposited skip this section.
    • Constructor Detail

      • PdbxNmrEnsemble

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

        public PdbxNmrEnsemble​(String name)
    • Method Detail

      • getEntryId

        public StrColumn getEntryId()
        Leave this blank as the ID is provided by the MSD
        Returns:
        StrColumn
      • getConformersCalculatedTotalNumber

        public IntColumn getConformersCalculatedTotalNumber()
        The total number of conformer (models) that were calculated in the final round.
        Returns:
        IntColumn
      • getConformersSubmittedTotalNumber

        public IntColumn getConformersSubmittedTotalNumber()
        The number of conformer (models) that are submitted for the ensemble.
        Returns:
        IntColumn
      • getConformerSelectionCriteria

        public StrColumn getConformerSelectionCriteria()
        By highlighting the appropriate choice(s), describe how the submitted conformer (models) were selected.
        Returns:
        StrColumn
      • getRepresentativeConformer

        public IntColumn getRepresentativeConformer()
        The number of the conformer identified as most representative.
        Returns:
        IntColumn
      • getAverageConstraintsPerResidue

        public IntColumn getAverageConstraintsPerResidue()
        The average number of constraints per residue for the ensemble
        Returns:
        IntColumn
      • getAverageConstraintViolationsPerResidue

        public IntColumn getAverageConstraintViolationsPerResidue()
        The average number of constraint violations on a per residue basis for the ensemble.
        Returns:
        IntColumn
      • getMaximumDistanceConstraintViolation

        public FloatColumn getMaximumDistanceConstraintViolation()
        The maximum distance constraint violation for the ensemble.
        Returns:
        FloatColumn
      • getAverageDistanceConstraintViolation

        public FloatColumn getAverageDistanceConstraintViolation()
        The average distance restraint violation for the ensemble.
        Returns:
        FloatColumn
      • getMaximumUpperDistanceConstraintViolation

        public FloatColumn getMaximumUpperDistanceConstraintViolation()
        The maximum upper distance constraint violation for the ensemble.
        Returns:
        FloatColumn
      • getMaximumLowerDistanceConstraintViolation

        public FloatColumn getMaximumLowerDistanceConstraintViolation()
        The maximum lower distance constraint violation for the ensemble.
        Returns:
        FloatColumn
      • getDistanceConstraintViolationMethod

        public StrColumn getDistanceConstraintViolationMethod()
        Describe the method used to calculate the distance constraint violation statistics, i.e. are they calculated over all the distance constraints or calculated for violations only?
        Returns:
        StrColumn
      • getMaximumTorsionAngleConstraintViolation

        public FloatColumn getMaximumTorsionAngleConstraintViolation()
        The maximum torsion angle constraint violation for the ensemble.
        Returns:
        FloatColumn
      • getAverageTorsionAngleConstraintViolation

        public FloatColumn getAverageTorsionAngleConstraintViolation()
        The average torsion angle constraint violation for the ensemble.
        Returns:
        FloatColumn
      • getTorsionAngleConstraintViolationMethod

        public StrColumn getTorsionAngleConstraintViolationMethod()
        This item describes the method used to calculate the torsion angle constraint violation statistics. i.e. are the entered values based on all torsion angle or calculated for violations only?
        Returns:
        StrColumn