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McStas: SANSPDBFast

[ Identification | Description | Input parameters | Links ]

The SANSPDBFast Component

A sample describing a thin solution of proteins using linear interpolation to increase computational speed. This components must be compiled with the -lgsl and -lgslcblas flags (and possibly linked to the appropriate libraries).

Identification

  • Site:
  • Author: Martin Cramer Pedersen (mcpe@nbi.dk) and Søren Kynde (kynde@nbi.dk)
  • Origin: KU-Science
  • Date: October 17, 2012

Description

This components expands the formfactor amplitude of the protein on spherical
harmonics and computes the scattering profile using these. The expansion is
done on amino-acid level and does not take hydration layer into account.
The component must have a valid .pdb-file as an argument.

Input parameters

Parameters in boldface are required; the others are optional.
NameUnitDescriptionDefault
NumberOfQBinsNumber of points generated in initalscattering profile.200
RhoSolventAAScattering length density of the buffer - default is 100% D2O.6.4e-14
ConcentrationmMConcentration of sample.0.01
AbsorptionCrosssection1/mAbsorption cross section of the sample.0.0
xwidthmDimension of component in the x-direction.
yheightmDimension of component in the y-direction.
zdepthmDimension of component in the z-direction.
SampleToDetectorDistancemDistance from sample to detector (for focusing the scattered neutrons).
DetectorRadiusmRadius of the detector (for focusing the scattered neutrons).
qMinAA^-1Lowest q-value, for which a point is generated in the scattering profile0.001
qMaxAA^-1Highest q-value, for which a point is generated in the scattering profile0.5
PDBFilepathPath to the file describing the high resolution structure of the protein."PDBfile.pdb"
AT ( , , ) RELATIVE
ROTATED ( , , ) RELATIVE

Links


[ Identification | Description | Input parameters | Links ]

Generated on 2023-09-19 20:01:36


Last Modified: Wednesday, 03-Jan-2024 19:59:10 CET
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