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McXtrace - An X-ray ray-trace simulation package

Synchrotron SOLEIL Niels Bohr Institute DTU Physics

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McXtrace: SAXSPDBFast

[ Identification | Description | Input parameters | Output parameters | Links ]

The SAXSPDBFast 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 Soren Kynde (kynde@nbi.dk)
  • Origin: KU-Science
  • Date: May 2, 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 inital scattering profile.200
RhoSolventAAScattering length density of the buffer.9.4e-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 x-rays).
DetectorRadiusmRadius of the detector (for focusing the scattered x-rays).
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"

Output parameters

Parameters in boldface are required; the others are optional.
NameUnitDescriptionDefault
Absorption
q
NumberDensity
OrderOfHarmonics
qArray
IArray

Links


[ Identification | Description | Input parameters | Output parameters | Links ]

Generated on 2022-01-24 12:07:05


Last Modified: Monday, 24-Jan-2022 12:07:05 CET
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