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

See All Activity >

License

GNU General Public License version 3.0 (GPLv3)

Follow XNDiff

XNDiff Web Site

Other Useful Business Software

$300 Free Credits for Your Google Cloud Projects

Start building on Google Cloud with $300 in free credits. No commitment, no credit card required until you're ready to scale.

Launch your next project with $300 in free Google Cloud credits—no strings attached. Test, build, and deploy without risk. Use your credits across the entire Google Cloud platform to find what works best for your needs. After your credits are used, continue with always-free tier services. Only pay when you're ready to scale. Sign up in minutes and start exploring.

Start Free Trial

Rate This Project

User Reviews

Be the first to post a review of XNDiff!

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

Similar Business Software

Innoslate

SPEC Innovations’ flagship model-based systems engineering solution can help your team reduce time-to-market, cost, and risk on even some of the most complex systems. This cloud or on-premise application uses a modern web browser, with an intuitive graphical user interface. Innoslate’s full...

See Software
Azore CFD

AzoreCFD has been a trusted, cutting-edge software tool since 2007. Azore focuses on analysis, design, engineering, and on obtaining precise, and quick results. Customers use Azore for applications that include: industrial flows, aerodynamics, thermal mixing, conjugate heat transfer, gas species...

See Software
Lockbox LIMS

A sample tracking, test result capture, and inventory management cloud LIMS for life science research, biotech/NGS, and industrial QC labs. Includes regulatory support for CLIA, HIPAA, Part 11, and ISO 17025. Nothing is more critical to a lab’s success than the quality, security, and...

See Software
QBench

The modern, flexible, easy-to-use LIMS. QBench enables our customers to get a LIMS up and running faster. Automate your entire lab with our developer-friendly API, Inventory Management, Customer Portal, Billing, and Quality Management System modules. QBench is a cloud-based Laboratory...

See Software
Qualio

Qualio is the leading quality and compliance platform built exclusively for emerging life sciences companies. MedTech, pharma, biotech, and diagnostics teams use Qualio to standardize quality processes, connect them to regulatory obligations, and gain real-time visibility into compliance...

See Software
SAP S/4HANA Cloud Public Edition

SAP Cloud ERP is the premier ERP solution for growth-focused organizations. Seamlessly integrating AI, and predictive analytics, it empowers businesses to digitally transform and streamline processes end to end. Leveraging built-in industry best practices, SAP Cloud ERP accelerates...

See Software