McXtrace logo

McXtrace - An X-ray ray-trace simulation package

ESRF; SAXSLAB Niels Bohr Institute DTU Physics

McXtrace

Download
 Components
 Linux Installation (deb/rpm)
 Mac OSX Installation
 Unix Install (src code)
 Windows Installation

Project Status
 Project Partners
 Project People
 Goal

Mailing list

Links

Publications

Minutes of Meetings

McXtrace Art

About McXtrace

Documentation
 Commands
 Tutorial

Search


McXtrace: SAXSPDBFast Component

[ 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

  • Author: Martin Cramer Pedersen (mcpe@nbi.dk) and Soren Kynde (kynde@nbi.dk)
  • Origin: KU-Science
  • Date: May 2, 2012
  • Version: $Revision$

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.

WARNING: This is a contributed Component.

Input parameters

Parameters in boldface are required; the others are optional.
Name Unit Description Default
NumberOfQBins 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 "PDBfile.pdb"

Output parameters

Name Unit Description Default
Absorption  
q  
NumberDensity  
OrderOfHarmonics  
qArray  
IArray  

Links


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

Generated automatically by McDoc, Peter Willendrup <peter.willendrup@risoe.dk> / Tue Nov 26 12:17:24 2019


Last Modified: Tuesday, 26-Nov-2019 13:17:24 CET
Search website mailinglist archive SVN repos McCode Trac