Package org.rcsb.cif.schema.mm

Class PhasingMIRDerShell

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

  • Method Details

    • createDelegate

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

    • 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