McXtrace logo

McXtrace - An X-ray ray-trace simulation package

Synchrotron SOLEIL Niels Bohr Institute DTU Physics

McXtrace

About McXtrace
 Publications
 Project Partners
 Project People
 Goal

Download
 Components

Documentation
 Wiki (GitHub)
 Commands
 Manual
 Tutorial

Mailing list

Links

Code-repository (GitHub)

Search


McXtrace: SAXSPDB

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

The SAXSPDB Component

A sample describing a thin solution of proteins. 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
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
DetectorRadiusmRadius of the detector (for focusing the
PDBFilepathPath to the file describing the high resolution"PDBfile.pdb"

Output parameters

Parameters in boldface are required; the others are optional.
NameUnitDescriptionDefault
Absorption
NumberDensity
OrderOfHarmics
Matrix
NumberOfResidues
Protein

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
Search website mailinglist archive GitHub repos