IMP::saxs_merge Namespace Reference

A method for merging SAXS profiles using Gaussian processes. More...

Detailed Description

A method for merging SAXS profiles using Gaussian processes.

saxs_merge

A method for merging SAXS profiles using Gaussian processes. Small-Angle X-ray Scattering (SAXS) is an experimental technique that allows gathering structural information on biomolecules in solution. High-quality SAXS profiles are usually obtained by manual merging of scattering profiles from different concentrations and exposure times.

SAXS Merge is a fully automated statistical method for merging SAXS profiles using Gaussian processes. This method requires only the buffer-subtracted profile files in a specific order. At the heart of its formulation is nonlinear interpolation using Gaussian Processes, which provide a statement of the problem that accounts for correlation in the data. The method is benchmarked.

A webserver is also available.

Examples:

• Merging of SAXS profiles

Info

Author(s): Yannick Spill, Seong Joong Kim, Dina Schneidman-Duhovny

Maintainer: yannickspill

License: LGPL This library is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version.

Publications:

• SAXS Merge: an Automated Webserver to Statistically Merge SAXS Profiles. Submitted.
• SAXS Merge: an Automated Statistical Method to Merge SAXS Profiles using Gaussian Processes. Accepted in the Journal of Synchrotron Radiation.

Standard module functions
All IMP modules have a set of standard functions to help get information about the module and about files associated with the module.
std::string	get_module_version ()
std::string	get_module_name ()
std::string	get_data_path (std::string file_name)
	Return the full path to one of this module's data files. More...
std::string	get_example_path (std::string file_name)
	Return the full path to one of this module's example files. More...

Function Documentation

std::string IMP::saxs_merge::get_data_path

(

std::string

file_name

)

Return the full path to one of this module's data files.

To read the data file "data_library" that was placed in the data directory of this module, do something like

std::ifstream in(IMP::saxs_merge::get_data_path("data_library"));

This will ensure that the code works both when IMP is installed or if used via the setup_environment.sh script.

Note

Each module has its own data directory, so be sure to use this function from the correct module.

std::string IMP::saxs_merge::get_example_path

(

std::string

file_name

)

Return the full path to one of this module's example files.

To read the example file "example_protein.pdb" that was placed in the examples directory of this module, do something like

std::ifstream in(IMP::saxs_merge::get_example_path("example_protein.pdb"));

This will ensure that the code works both when IMP is installed or if used via the setup_environment.sh script.

Note

Each module has its own example directory, so be sure to use this function from the correct module.