Package org.rcsb.cif.model.generated

Class PhasingMIRDerShell

  • All Implemented Interfaces:
    Category
    @Generated("org.rcsb.cif.generator.SchemaGenerator")
public class PhasingMIRDerShell
extends BaseCategory
    Data items in the PHASING_MIR_DER_SHELL category record statistics, broken down into shells of resolution, for an MIR phasing experiment. This list may contain information from a number of different derivatives; _phasing_MIR_der_shell.der_id indicates to which derivative a given record corresponds. (A derivative in this context does not necessarily equate with a data set; see the definition of the PHASING_MIR_DER category for a discussion of the meaning of derivative.)

    • Constructor Detail

      • PhasingMIRDerShell

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

      • PhasingMIRDerShell

        public PhasingMIRDerShell​(String name)

    • Method Detail

      • getDResHigh

        public FloatColumn getDResHigh()
        The lowest value for the interplanar spacings for the reflection data for this derivative in this shell. This is called the highest resolution.
        Returns:
        FloatColumn

      • getDResLow

        public FloatColumn getDResLow()
        The highest value for the interplanar spacings for the reflection data for this derivative in this shell. This is called the lowest resolution.
        Returns:
        FloatColumn

      • getDerId

        public StrColumn getDerId()
        This data item is a pointer to _phasing_MIR_der.id in the PHASING_MIR_DER category.
        Returns:
        StrColumn

      • getFom

        public FloatColumn getFom()
        The mean value of the figure of merit m for reflections for this derivative 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 int is taken over the range alpha = 0 to 2 pi.
        Returns:
        FloatColumn

      • getHaAmpl

        public FloatColumn getHaAmpl()
        The mean heavy-atom amplitude for reflections for this derivative in this shell.
        Returns:
        FloatColumn

      • getLoc

        public FloatColumn getLoc()
        The mean lack-of-closure error loc for reflections for this derivative 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

      • getPhase

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

      • getPower

        public FloatColumn getPower()
        The mean phasing power P for reflections for this derivative 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 for this derivative 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 for this derivative 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

      • getPdbxRCullisCentric

        public FloatColumn getPdbxRCullisCentric()
        record R Cullis obtained from centric data for each derivative, but broken into resolution shells
        Returns:
        FloatColumn

      • getPdbxRCullisAcentric

        public FloatColumn getPdbxRCullisAcentric()
        record R Cullis obtained from acentric data for each derivative, but broken into resolution shells
        Returns:
        FloatColumn

      • getPdbxRKrautCentric

        public FloatColumn getPdbxRKrautCentric()
        record R Kraut obtained from centric data for each derivative, but broken into resolution shells
        Returns:
        FloatColumn

      • getPdbxRKrautAcentric

        public FloatColumn getPdbxRKrautAcentric()
        record R Kraut obtained from acentric data for each derivative, but broken into resolution shells
        Returns:
        FloatColumn

      • getPdbxLocCentric

        public FloatColumn getPdbxLocCentric()
        record lack of closure obtained from centric data for each derivative, but broken into resolution shells
        Returns:
        FloatColumn

      • getPdbxLocAcentric

        public FloatColumn getPdbxLocAcentric()
        record lack of closure obtained from acentric data for each derivative, but broken into resolution shells
        Returns:
        FloatColumn

      • getPdbxPowerCentric

        public FloatColumn getPdbxPowerCentric()
        record phasing power obtained from centric data for each derivative, but broken into resolution shells
        Returns:
        FloatColumn

      • getPdbxPowerAcentric

        public FloatColumn getPdbxPowerAcentric()
        record phasing power obtained from acentric data for each derivative, but broken into resolution shells
        Returns:
        FloatColumn

      • getPdbxFomCentric

        public FloatColumn getPdbxFomCentric()
        record figure of merit obtained from centric data for each derivative, but broken into resolution shells
        Returns:
        FloatColumn

      • getPdbxFomAcentric

        public FloatColumn getPdbxFomAcentric()
        record figure of merit obtained from acentric data for each derivative, but broken into resolution shells
        Returns:
        FloatColumn

      • getPdbxReflnsCentric

        public FloatColumn getPdbxReflnsCentric()
        record number of centric reflections used for phasing for each derivative, but broken into resolution shells
        Returns:
        FloatColumn

      • getPdbxReflnsAcentric

        public IntColumn getPdbxReflnsAcentric()
        record number of acentric reflections used for phasing for each derivative, but broken into resolution shells
        Returns:
        IntColumn