Return to Main Documents Page

SCT Analyze

Compares calculated scattering profiles to user supplied scattering profiles. Unlike other SASSIE modules experimental curves do not need to be interpolated before analysis.

Accessibility

The SCT Analyze module is accessible from the Retired section of the main menu.

Basic Usage

The purpose of the module is to compare models created using the SCT package (primarily via the SCT Calculate module) to experimental scattering curves. In addition to comparing the theoretical and experimental scattering curves structural properties of the coarse grained sphere models used to construct the former are also calculated.

Users will input a YAML SCT parameter file and the neutron or X-ray experimentally obtained curves. The units of Q used in the input scattering files must also be specified (inverse Angstroms or nanometers).

Notes

Screen Shots and Description of Input Fields

This example compares all models for which curves were calculated in run0/sctcalculate to one neutron and two X-ray experimental scattering curves.

inline image\

rg:
    fitmin: 0.013
    fitmax: 0.028
rfac:
    qmin: 0.013
    qmax: 0.2

Additional ranges can be included to calculate the cross-sectional radii of gyration using sections titles rxs1 and rxs2.

Example Output

inline image\

The output will indicate the number of curves analyzed and the location of the output data.

Results will be written to a new directory (sct_analyze) within the given "run name". Two files are produced:

  1. runname_expt.sum containing a summary of the Rg and Rxs values for all experimental curves.

  2. runname.sum containing summary data for all of the models/curves compared to all of the experimental curves

An example summary file can be found here. The columns are ordered in the following sections: - Model name (based on the frame number for collections created using SASSIE-web) - Model & curve statistics (Rg, Volume etc). for unhydrated models for comparison to neutron data - Curve comparison statistics for neutron experimental data - Model & curve statistics (Rg, Volume etc). for hydrated models for comparison to X-ray data - Curve comparison statistics for X-ray experimental data

Reference(s) and Citations

Return to Analyze

Return to Main Documents Page

Go to top