XNDiff

Keywords (XNDiff):
-SAXS
-SANS
-absolute units
-core (double)shell crystalline nanoparticles -with a parallelepidal shape
-particle assemblies
-powder and ensemble average
-C/C++
-Unix
-OpenMP
-HPC Cluster

Keywords (BatchMultiFit):
-simultaneous fits for several SAXS and SANS curves with simulation data from XNDiff
-SANS data can be smeared with dq values from experimental data sets or analytical functions
-Mathematica console
-local and global optimizers (simulated annealing, differential evolution, Nelder-Mead, ...) can be used
-range for fit parameters and further constraints between fit parameters
-parallelized (typ. 4-8 threads)

TODO (BatchMultiFit):
-read and use errorbars from experimental data sets
-allow different q-ranges for different data sets in the fits
-rewrite and test in Python using e.g. the lmfit module:
https://pypi.python.org/pypi/lmfit/
to get rid of Mathematica and to run it on HPC clusters

Project Samples

Multiple SAXS and SANS data sets fitted for DMPC stabilized Tetracosan nanoparticles.

Typical bash script to run a batch of XNDiff simulations on the Woodcrest cluster of FAU Erlangen.

Typical Mathematica script calling BatchMultiFit.m to fit simultaneously several SAXS and SANS data sets of DMPC stabilized Tetracosan naoparticles with many constraints, i.a. for the DMPC stabilizer layer.

Project Activity

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License

GNU General Public License version 3.0 (GPLv3)

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Additional Project Details

Operating Systems

BSD, Linux

Intended Audience

Advanced End Users

User Interface

Console/Terminal

Programming Language

C, C++

Related Categories

C++ Simulation Software, C++ Physics Software, C Simulation Software, C Physics Software

Registered

2012-08-30

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