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Manuscript Title: BASDet: Bayesian Approach(es) for Structure Determination from Single Molecule X-ray Diffraction Images
Authors: Michal Walczak, Helmut Grubmüller
Program title: BASDet
Catalogue identifier: AEZH_v1_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 201(2016)159
Programming language: C (ANSI 99), Perl.
Computer: Workstation.
Operating system: Linux.
Keywords: Single molecule, XFEL diffraction, Structure determination, Bayesianm analysis, Monte Carlo.
Classification: 3, 4.13, 16.1.

External routines: GNU Scientific Library (GSL), Message Passing Interface (MPI) library

Nature of problem:
Extracting structural information from sparse and noisy single molecule XFEL diffraction images.

Solution method:
Bayes' formalism is used to calculate either molecular orientation probability distribution with the aim to align individual images; or, alternatively, to calculate directly structure probability given all collected images.

Running time:
The examples given:
Orientation_Bayes - 50 hours on Ivy Bridge Cores Xeon E3-1270v2 (2x4x3,5GHz)
Structural_Bayes - These take longer than Orientation_Bayes runs, but can be restarted from checkpoint files.