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McXtrace - An X-ray ray-trace simulation package

ESRF; SAXSLAB Niels Bohr Institute DTU Physics

McXtrace

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McXtrace: SAXSPDB Component

[ 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

  • 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
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).  
PDBFilepath "PDBfile.pdb"

Output parameters

Name Unit Description Default
Absorption  
NumberDensity  
OrderOfHarmics  
Matrix  
NumberOfResidues  
Protein  

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
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