The `SAXSPDBFast` Component

Release: McXtrace 1.0 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

Author: Martin Cramer Pedersen (mcpe@nbi.dk) and Søren 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.

This is fast implementation of the SAXSPDB sample component.

Input parameters

Parameters in boldface are required; the others are optional.

Name	Unit	Description	Default
RhoSolvent	AA	Scattering length density of the buffer.	9.4e-14
Concentration	mM	Concentration of sample.	0.01
AbsorptionCrosssection	1/m	Absorption cross section of the sample.	0.0
xwidth	m	Dimension of component in the x-direction.
yheight	m	Dimension of component in the y-direction.
zdepth	m	Dimension of component in the z-direction.
SampleToDetectorDistance	m	Distance from sample to detector (for focusing the scattered x-rays).
DetectorRadius	m	Radius of the detector (for focusing the scattered x-rays).
qMin	AA^-1	Lowest q-value, for which a point is generated in the scattering profile	0.001
qMax	AA^-1	Highest q-value, for which a point is generated in the scattering profile	0.5
NumberOfQBins		Number of points generated in inital scattering profile.	200
PDBFilepath		Path to the file describing the high resolution structure of the protein.	"PDBfile.pdb"

AT (	,	,		) RELATIVE
ROTATED (	,	,		) RELATIVE

McXtrace - An X-ray ray-trace simulation package

The SAXSPDBFast Component

Identification

Description

Input parameters

Links

The `SAXSPDBFast` Component