Package org.rcsb.cif.model.generated

Class PhasingMIRShell

  • All Implemented Interfaces:
    Category
    @Generated("org.rcsb.cif.generator.SchemaGenerator")
public class PhasingMIRShell
extends BaseCategory
    Data items in the PHASING_MIR_SHELL category record statistics for an isomorphous replacement phasing experiment.broken down into shells of resolution.

    • Constructor Detail

      • PhasingMIRShell

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

      • PhasingMIRShell

        public PhasingMIRShell​(String name)

    • Method Detail

      • getDResHigh

        public FloatColumn getDResHigh()
        The lowest value for the interplanar spacings for the reflection data in this shell. This is called the highest resolution. Note that the resolution limits of shells in the items _phasing_MIR_shell.d_res_high and _phasing_MIR_shell.d_res_low are independent of the resolution limits of shells in the items _reflns_shell.d_res_high and _reflns_shell.d_res_low.
        Returns:
        FloatColumn

      • getDResLow

        public FloatColumn getDResLow()
        The highest value for the interplanar spacings for the reflection data in this shell. This is called the lowest resolution. Note that the resolution limits of shells in the items _phasing_MIR_shell.d_res_high and _phasing_MIR_shell.d_res_low are independent of the resolution limits of shells in the items _reflns_shell.d_res_high and _reflns_shell.d_res_low.
        Returns:
        FloatColumn

      • getFOM

        public FloatColumn getFOM()
        The mean value of the figure of merit m for reflections in this shell. int P~alpha~ exp(i*alpha) dalpha m = -------------------------------- int P~alpha~ dalpha P~alpha~ = the probability that the phase angle alpha is correct the integral is taken over the range alpha = 0 to 2 pi.
        Returns:
        FloatColumn

      • getFOMAcentric

        public FloatColumn getFOMAcentric()
        The mean value of the figure of merit m for acentric reflections in this shell. int P~alpha~ exp(i*alpha) dalpha m = -------------------------------- int P~alpha~ dalpha P~a~ = the probability that the phase angle a is correct the integral is taken over the range alpha = 0 to 2 pi.
        Returns:
        FloatColumn

      • getFOMCentric

        public FloatColumn getFOMCentric()
        The mean value of the figure of merit m for centric reflections in this shell. int P~alpha~ exp(i*alpha) dalpha m = -------------------------------- int P~alpha~ dalpha P~a~ = the probability that the phase angle a is correct the integral is taken over the range alpha = 0 to 2 pi.
        Returns:
        FloatColumn

      • getLoc

        public FloatColumn getLoc()
        The mean lack-of-closure error loc for reflections in this shell. loc = sum|Fph~obs~ - Fph~calc~| Fph~obs~ = the observed structure-factor amplitude of the derivative Fph~calc~ = the calculated structure-factor amplitude of the derivative sum is taken over the specified reflections
        Returns:
        FloatColumn

      • getMeanPhase

        public FloatColumn getMeanPhase()
        The mean of the phase values for all reflections in this shell.
        Returns:
        FloatColumn

      • getPower

        public FloatColumn getPower()
        The mean phasing power P for reflections in this shell. sum|Fh~calc~^2^| P = (----------------------------)^1/2^ sum|Fph~obs~ - Fph~calc~|^2^ Fph~obs~ = the observed structure-factor amplitude of the derivative Fph~calc~ = the calculated structure-factor amplitude of the derivative Fh~calc~ = the calculated structure-factor amplitude from the heavy-atom model sum is taken over the specified reflections
        Returns:
        FloatColumn

      • getRCullis

        public FloatColumn getRCullis()
        Residual factor R~cullis~ for centric reflections in this shell. sum| |Fph~obs~ +/- Fp~obs~| - Fh~calc~ | R~cullis~ = ---------------------------------------- sum|Fph~obs~ - Fp~obs~| Fp~obs~ = the observed structure-factor amplitude of the native Fph~obs~ = the observed structure-factor amplitude of the derivative Fh~calc~ = the calculated structure-factor amplitude from the heavy-atom model sum is taken over the specified reflections Ref: Cullis, A. F., Muirhead, H., Perutz, M. F., Rossmann, M. G. & North, A. C. T. (1961). Proc. R. Soc. London Ser. A, 265, 15-38.
        Returns:
        FloatColumn

      • getRKraut

        public FloatColumn getRKraut()
        Residual factor R~kraut~ for general reflections in this shell. sum|Fph~obs~ - Fph~calc~| R~kraut~ = ------------------------- sum|Fph~obs~| Fph~obs~ = the observed structure-factor amplitude of the derivative Fph~calc~ = the calculated structure-factor amplitude of the derivative sum is taken over the specified reflections Ref: Kraut, J., Sieker, L. C., High, D. F. & Freer, S. T. (1962). Proc. Natl Acad. Sci. USA, 48, 1417-1424.
        Returns:
        FloatColumn

      • getReflns

        public IntColumn getReflns()
        The number of reflections in this shell.
        Returns:
        IntColumn

      • getReflnsAcentric

        public IntColumn getReflnsAcentric()
        The number of acentric reflections in this shell.
        Returns:
        IntColumn

      • getReflnsAnomalous

        public IntColumn getReflnsAnomalous()
        The number of anomalous reflections in this shell.
        Returns:
        IntColumn

      • getReflnsCentric

        public IntColumn getReflnsCentric()
        The number of centric reflections in this shell.
        Returns:
        IntColumn

      • getPdbxLocCentric

        public FloatColumn getPdbxLocCentric()
        record lack of closure from centric reflection for each shell.
        Returns:
        FloatColumn

      • getPdbxLocAcentric

        public FloatColumn getPdbxLocAcentric()
        record lack of closure from acentric reflection for each shell.
        Returns:
        FloatColumn

      • getPdbxPowerCentric

        public FloatColumn getPdbxPowerCentric()
        record phasing power from centric reflection for each shell.
        Returns:
        FloatColumn

      • getPdbxPowerAcentric

        public FloatColumn getPdbxPowerAcentric()
        record phasing power from acentric reflection for each shell.
        Returns:
        FloatColumn

      • getPdbxRKrautCentric

        public FloatColumn getPdbxRKrautCentric()
        record R_Kraut from from centric reflection for each shell.
        Returns:
        FloatColumn

      • getPdbxRKrautAcentric

        public FloatColumn getPdbxRKrautAcentric()
        record R_kraut from from acentric reflection for each shell.
        Returns:
        FloatColumn

      • getPdbxRCullisCentric

        public FloatColumn getPdbxRCullisCentric()
        record R_Cullis from from centric reflection for each shell.
        Returns:
        FloatColumn

      • getPdbxRCullisAcentric

        public FloatColumn getPdbxRCullisAcentric()
        record R_Cullis from from acentric reflection for each shell.
        Returns:
        FloatColumn