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.

Name	Unit	Description	Default
NumberOfQBins		Number of points generated in inital scattering profile.	200
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
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