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XNDiff

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X-ray and Neutron powder pattern simulation analysis

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Description

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

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Additional Project Details

Intended Audience

Advanced End Users

User Interface

Console/Terminal

Programming Language

C++, C

Registered

2012-08-30

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