Class PdbxNmrForceConstants

  • All Implemented Interfaces:
    Category

    @Generated("org.rcsb.cif.generator.SchemaGenerator")
    public class PdbxNmrForceConstants
    extends BaseCategory
    The final force constants, including units, employed for the various experimental constraints, covalent geometry constraints, and the non-bonded interaction terms in the target function used for simulated annealing.
    • Constructor Detail

      • PdbxNmrForceConstants

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

        public PdbxNmrForceConstants​(String name)
    • Method Detail

      • getEntryId

        public StrColumn getEntryId()
        You can leave this blank as an ID will be assigned by the RCSB.
        Returns:
        StrColumn
      • getExptlDistanceTerm

        public FloatColumn getExptlDistanceTerm()
        The final force constant for distance (NOEs) constraints term employed in the target function used for simulated annealing.
        Returns:
        FloatColumn
      • getExptlDistanceTermUnits

        public StrColumn getExptlDistanceTermUnits()
        The units for the force constant for the distance constraints term.
        Returns:
        StrColumn
      • getExptlTorsionAnglesTerm

        public FloatColumn getExptlTorsionAnglesTerm()
        The final force constant for the torsion angle term employed in the target function used for simulated annealing.
        Returns:
        FloatColumn
      • getExptlTorsionAnglesTermUnits

        public StrColumn getExptlTorsionAnglesTermUnits()
        The units for the force constant for the torsion angle constraints term.
        Returns:
        StrColumn
      • getExptlJCouplingTerm

        public FloatColumn getExptlJCouplingTerm()
        The final force constant for J coupling term employed in the target function used for simulated annealing.
        Returns:
        FloatColumn
      • getExptlJCouplingTermUnits

        public StrColumn getExptlJCouplingTermUnits()
        The units for the force constant for the J coupling term.
        Returns:
        StrColumn
      • getExptl13CShiftTerm

        public FloatColumn getExptl13CShiftTerm()
        The final force constant for 13C shift constraints term employed in the target function used for simulated annealing.
        Returns:
        FloatColumn
      • getExptl13CShiftTermUnits

        public StrColumn getExptl13CShiftTermUnits()
        The units for the force constant for the 13C shift constraints term.
        Returns:
        StrColumn
      • getExptl1HShiftTerm

        public FloatColumn getExptl1HShiftTerm()
        The final force constant for 1H shift constraints term employed in the target function used for simulated annealing.
        Returns:
        FloatColumn
      • getExptl1HShiftTermUnits

        public StrColumn getExptl1HShiftTermUnits()
        The units for the force constant for the 1H shift constraints term.
        Returns:
        StrColumn
      • getExptlDipolarCouplingTerm

        public FloatColumn getExptlDipolarCouplingTerm()
        The final force constant for dipolar coupling constraint term employed in the target function used for simulated annealing.
        Returns:
        FloatColumn
      • getExptlDipolarCouplingTermUnits

        public StrColumn getExptlDipolarCouplingTermUnits()
        The units for the force constant for the dipolar coupling constraints term.
        Returns:
        StrColumn
      • getExptlDIsotopeShiftTerm

        public FloatColumn getExptlDIsotopeShiftTerm()
        The final force constant for Deuterium isotope shift constraints term employed in the target function used for simulated annealing.
        Returns:
        FloatColumn
      • getExptlDIsotopeShiftTermUnits

        public StrColumn getExptlDIsotopeShiftTermUnits()
        The units for the force constant for the Deuterium isotope shift constraints term.
        Returns:
        StrColumn
      • getCovalentGeomBondTerm

        public FloatColumn getCovalentGeomBondTerm()
        The final force constant for the covalent geometry bond length constraints term employed in the target function used for simulated annealing.
        Returns:
        FloatColumn
      • getCovalentGeomBondTermUnits

        public StrColumn getCovalentGeomBondTermUnits()
        The units for the force constant for the covalent geometry bond length constraints term.
        Returns:
        StrColumn
      • getCovalentGeomAnglesTerm

        public FloatColumn getCovalentGeomAnglesTerm()
        The final force constant for covalent geometry angle constraints term employed in the target function used for simulated annealing.
        Returns:
        FloatColumn
      • getCovalentGeomAnglesTermUnits

        public StrColumn getCovalentGeomAnglesTermUnits()
        The units for the force constant for the covalent geometry angle constraints term.
        Returns:
        StrColumn
      • getCovalentGeomImpropersTerm

        public FloatColumn getCovalentGeomImpropersTerm()
        The final force constant for covalent geometry impropers contstraints term employed in the target function used for simulated annealing.
        Returns:
        FloatColumn
      • getCovalentGeomImpropersTermUnits

        public StrColumn getCovalentGeomImpropersTermUnits()
        The units for the force constant for the covalent geometry impropers constraints term.
        Returns:
        StrColumn
      • getNon_bondedInterVanDerWaalsTermType

        public StrColumn getNon_bondedInterVanDerWaalsTermType()
        The type of van der Waals term employed in the target function used for simulated annealing.
        Returns:
        StrColumn
      • getNon_bondedInterVanDerWaalsTerm

        public FloatColumn getNon_bondedInterVanDerWaalsTerm()
        The force constant used for the non-bonded interaction van der Waals term employed in the target function used for simulated annealing.
        Returns:
        FloatColumn
      • getNon_bondedInterVanDerWaalsTermUnits

        public StrColumn getNon_bondedInterVanDerWaalsTermUnits()
        The units for the force constant for the van der Waals term.
        Returns:
        StrColumn
      • getNon_bondedInterConfDbPotentialTerm

        public FloatColumn getNon_bondedInterConfDbPotentialTerm()
        The force constant used for the non-bonded interaction conformational database potential term employed in the target function used for simulated annealing.
        Returns:
        FloatColumn
      • getNon_bondedInterRadiusOfGyrationTerm

        public FloatColumn getNon_bondedInterRadiusOfGyrationTerm()
        The force constant used for the non-bonded interaction radius of gyration term employed in the target function used for simulated annealing.
        Returns:
        FloatColumn
      • getNon_bondedInterRadiusOfGyrationTermUnits

        public StrColumn getNon_bondedInterRadiusOfGyrationTermUnits()
        The units for the force constant for the radius of gyration term.
        Returns:
        StrColumn