Software

SOFTWARE

There exist a large variety of software packages for analyzing small angle scattering date.  Whilst the list below is not intended to be comprehensive it may hopefully help guide SAS practitioners through the maze by sorting them according to criteria, such as area of application, target operating system, etc. Suggestions for additional entries are welcome. Please send your suggestions to info@smallangle.org. When doing so, please format your additions in a similar manner to those below before submission.


CONTENTS

Software for Data Reduction and Visualisation

Software for Model-Fitting

Software for the Analysis of Biomolecular & Fibre Systems

Software for Peak-Fitting and Correlation Function Analysis

Software Utilities

Commercial SAS Software

Software for the Analysis of Grazing Incidence SAS

Other SAS Software

 

Software for the Analysis of Reflectometry Data


NOTES

canSAS Format:  does the application read (R) or write (W) canSAS standard data formats (1D = I(Q) vs Q, nD = multi-dimensional)?

CCP13 = Collaborative Computational Project #13; a UK-funded software project - no longer in existence

 

Software for Data Reduction and Visualisation (also see Other Software)

Application

canSAS Format

Description

Author

Documentation

Windows

Linux

Unix

Mac

BHplot 

no 

SAXS-oriented data reduction and display incorporating MatLab

 M Sztucki

Online Manual

W32/W64

Linux 

 Solaris

n/a 

BS-2D

no

A Windows-based version of BSL.

N Koubassova

Documentation

W32

n/a

n/a

n/a

BSL

 no

An antiquated line-mode application for the manipulation of 2D SAXS image data.

J Bordas & G Mant

Documentation

n/a

Linux

Solaris

n/a

DAWN

yes

(write only)

Extensible open-source Eclipse-based scientific data analysis & visulisation workbench

Diamond/ESRF/EMBL

Website

Windows

Redhat/Debian

Ubuntu (test only)

n/a

beta test

 DPDAK

 

 Open source tool for (online) analyzing large sequences of small angle scattering data. NB: Has FIT2D and GISAXS plugins.

DESY/MPIKG 

Website

Windows

Linux

 

 

 EDFplot

no 

Processing of 2D SAXS images 

M Sztucki 

Online Manual

W32/W64

Linux

 Solaris

 n/a

 ESRF SAXS Programs

 

General data manipulation routines 

P Boesecke 

 Documentation

W32

 Linux32/Linux64

Solaris 

 n/a

FIT2D

 no

Flexible data analysis and visualisation program popular with the SAXS community.

A Hammersley

Documentation

W32

n/a

n/a

OSX

GRASP

no

MatLab script application designed for the visualisation & processing of ILL SANS data.

C Dewhurst

Webpage. NB: Requires MatLab.        

IMAGEJ

no

Java-based image processing program.

W Rasband / NIH

Webpage. NB: Requires Java. W32/W64 Linux32/Linux64 n/a OSX

IMAGEJ Plugins

no 

Plugins for ImageJ for data reduction and geometrical corrections (Open Source)

LIONS 

Documentation W32/W64 Linux32/Linux64 Unix OSX

INDRA

no

IGOR script application for the reduction of APS USAXS data.

J Ilavsky

WebpageNB: Requires IGOR.        
NIKA no IGOR script application for the reduction of APS 2D data. J Ilavsky Webpage.  NB: Requires IGOR.        
'NIST'   IGOR script application for the reduction of NIST SANS/USANS data. S Kline Webpage.  NB: Requires IGOR.        

Mantid

1D R/W

MantidPlot is a version of QtiPlot customised to present a technique-independent data analysis framework for Neutron and Muon data It is built around C++/Python and supports Python plugins and scripting.

mantidproject.org

Documentation

W32/W64

Redhat/Ubuntu

n/a

OSX

 SAXSView

1D R/W

Small suite of applications for reading, converting and displaying 1D and 2D (CBF) SAXS data.

D Franke

Webpage

W32

Linux

n/a

OSX

 ScatterBrain

no 

IDL runtime application for the reduction and simple analysis of data from the Australian Synchrotron

Australian Synchrotron. NB: Based on ealier software from beamline ChemMatCARS 15ID at APS

Webpage. NB: Requires IDL

W32

Linux

n/a

OSX

XOTOKO

no

 An antiquated line-mode application for the manipulation of 1D SAXS data.  P Bendall, M Koch, J Bordas & G Mant Documentation  n/a  Linux  Solaris  n/a
 

Software for Model-Fitting

Application

canSAS Format

Description

Author

Documentation

Windows

Linux

Unix

Mac

FISH

1D R

A sophisticated, tried & tested, model-fitting program with a Java GUI developed at ISIS.

R Heenan

Documentation

W32

Linux

n/a

n/a

IRENA

no

IGOR script application providing a range of SAS data modelling tools.

J Ilavsky

Webpage.  NB: Requires IGOR.

       

'NIST'

 

IGOR script application for the modelling of SANS/USANS data.

S Kline

Webpage.  NB: Requires IGOR.

       

PRINSAS

no Program
for the processing and interpretation of small-angle
scattering data tailored to the analysis of
sedimentary rocks
A Hinde

Documentation. NB: Requires Microsoft Excel & Microsoft Access

ask author n/a n/a n/a

pySAXS 

 no

 GUI for SAXS data treatment (absolute scaling, processing of data, etc) and fitting (Open Source)

LIONS

Documentation - NB: Requires Python

W32/W64

 Linux32/Linux64

 Unix

 OSX

SASView

1D R/W

A sophisticated model-fitting program built around C++/Python, supporting Python model plugins, and utilising NIST-developed model functions.

SasView Developers - NB: Originally funded by the DANSE Project

Tutorial

Model Functions

W32/W64

Linux

n/a

OSX

SASfit

 

Program fo rthe plotting and analysis of SAS data. 

J Kohlbrecher 

Website

W32

Linux32/Linux64

n/a

OSX

 SCATTER

 

Sophisticated program for the analysis of 1D & 2D data from ordered systems

S Forster 

Website

W32

n/a

n/a

n/a

WillItFit

 

C/Python framework for constructing complex models tailored to specific promlems

M Pedersen

Journal Paper

W32

Linux

Unix

?

X+

no

Program for the analysis of solution SAXS data

U Raviv

Documentation

W32

n/a

n/a

n/a

 

Software for the Analysis of Biomolecular & Fibre Systems

Application

canSAS Format

Description

Author

Documentation

Windows

Linux

Unix

Mac

ATSAS

 

An extensive and sophisticated program suite for the analysis of small-angle scattering data from biological macromolecules.

D Svergun

Programs

W32/W64

Redhat/Ubuntu/Debian

n/a

OSX

AXES

no

Online fitting of SAXS data to atomistic models of proteins/RNA/DNA with explicit solvent

A Grishaev

Webpage n/a n/a n/a n/a

CCP-SAS

no

Online atomistic simulation of biological macromolecules (and some soft matter systems) - incoporates SCT/SCTPL, US-SOMO & SASSIE

CCP-SAS

Webpage        

 DENFERT

 no

Ab-initio structural modelling of biological macromolecules (ie, similar to DAMMIN in ATSAS) but including the contribution of the inherent hydration layer.

A Koutsioubas & J Perez 

Webpage W32 Ubuntu  n/a OSX 

 DISORDER

no 

Simulates the diffraction from fibril assemblies and optimises fibril
models with respect to the experimental diffraction data

A Borovinskiy & Fibernet

Webpage W32 n/a n/a n/a

FD2BSL

no

Converts ASCII LSQINT (or FDSCALE) output files to BSL/OTOKO format.

CCP13

 Documentation W32  Linux  Solaris7/Irix6.2/OSF1  n/a

FDSCALE

no

Scales LSQINT intensity output files.

CCP13

 Documentation W32  Linux  Solaris7/Irix6.2/OSF1  n/a

FTOREC

no

Transforms all or part of a diffraction image into reciprocal space. NB: Also see LSQINT

CCP13

 Documentation see FibreFix  Linux  Solaris7/Irix6.2/OSF1  n/a

FibreFix

 no

A GUI-driven program environment integrating XCONV, XFIX, FTOREC & LSQINT NB: this version requires MS NET Framework 1 which is incompatible with Windows 7

CCP13

Documentation W32 n/a n/a n/a

FibreFixWin7 

no 

NB: use this version for Windows 7 and higher A He -  W32 n/a n/a n/a

FibreFixJava 

 no

NB: this version runs within Java SE G Rajkumar - Java n/a n/a n/a

HELIX

 no

Simulates the diffraction from helices. C Knupp & J Squire Documentation W32 n/a n/a n/a

LSQINT

no

Transforms all or part of a diffraction image into reciprocal space. NB: Also see FTOREC

CCP13

Documentation see FibreFix Linux Solaris7/Irix6.2/OSF1 n/a

MusLABEL

no

Simulates & labels the diffraction from striated muscle fibres.

J Squire & C Knupp

Documentation W32 n/a n/a n/a

Sample

 

no

Performs Fourier-Bessel smoothing on continuous layer line data.

CCP13

Documentation W32 Linux Solaris7/Irix6.2/OSF1 n/a

WAXSiS

no

Online computation of small- and wide-angle X-ray scattering curves based on explicit-solvent all-atom molecular dynamics simulations.

J Hub

Website  

WCEN 

no 

A fiber diffraction pattern processing program

FiberNet

Webpage W32 Linux n/a OSX

WinLALS

 no

Linked-Atom Least-Squares (LALS) program for building molecular and crystal structures of helical polymers and refining them to fit X-ray fiber diffraction data.

K Okuyama

Documentation

W32

n/a

n/a

n/a

XFIX

no 

A GUI-driven program for processing fibre diffraction patterns and extracting important parameters. 

CCP13

Documentation

see FibreFix

Linux

Solaris7/Irix6.2/OSF1

n/a 

 XPLOR/CNS

no

A very sophisticated biomacromolecular structure determination program. NB: CNS is a collaborative extension of the original XPLOR.

A Brünger et al/NIH 

CNS

XPLOR-NIH

n/a

Linux64

n/a

OSX

Several of the programs in this section originate from CCP13 (Collaborative Computational Project #13). A flowchart of how some of them are integrated into the CCP13 analysis suite may be viewed here.
 

Software for Peak-Fitting & Correlation Function Analysis

Application

canSAS Format

Description

Author

Documentation

Windows

Linux

Unix

Mac

CORFUNC

 no

Computes 1D & 3D density correlation functions from SAS data.

CCP13

Overview n/a Linux Solaris7/Irix6.2 n/a

CORFUNC Java

no

Computes 1D & 3D density correlation functions, and adsorbed layer segment density distributions, from SAS data.

CCP13 & S King

Overview

Tutorial

W32 n/a n/a n/a

XFIT

no

A GUI-driven peak-fitting program.

CCP13

Documentation n/a Linux Solaris7/Irix6.2/OSF1 n/a
 

Software Utilities

Application

canSAS Format

Description

Author

Documentation

Windows

Linux

Unix

Mac

CELLREF

 no

Lattice refinement routine.

K Gardner

See source Source

DSPACE

 no

Calculates and sorts d-spacings.

K Gardner

See source W32 Source 

EXPAND

 no

Expands a BSL format data frame.

D Marvin

See install n/a Linux n/a n/a

FIT2D2RKH

 no

Simple utility to convert FIT2D 1D ASCII format data into ISIS SANS 1D ASCII format data. Useful as a prelude to converting the data into BSL format with XCONV

S King

n/a

W32

n/a

n/a

n/a

PDH2RKH 

no

 Simple utility to convert SAXSess PDH 1D ASCII format data into ISIS SANS 1D ASCII format data. Useful as a prelude to converting the data into BSL format with XCONV

S King 

n/a

W32

 n/a

n/a

 n/a

PROP

 

Utility that provides an environment for legacy programs ported from Unix/Linux to work comfortably under Windows. provides a means to run the original ILL SANS programs under Windows

R Ghosh

Documentation

W32

n/a

n/a

n/a

 RKH2NIST

no

Simple utility to convert ISIS SANS 2D ASCII format data into NIST 2D IGOR format ASCII data. Useful as a means for 2D fitting ISIS data in SansView

 

S King 

n/a

W32

n/a

n/a

n/a

XCONV

 no

Converts several different X-ray detector (and reduced ASCII format ISIS SANS) data formats to BSL format.

CCP13

Documentation

Tutorial

W32 Linux Solaris7/Irix6.2/OSF1 n/a
 

Commercial SAS Software

Application

canSAS Format

Description

Author

Documentation

Windows

Linux

Unix

Mac

DIFFRAC plus

no

  Bruker          
EasySAXS

no

  PANalytical          
SAXSquant

no

  Physica          
 
Software for the Analysis of Grazing Incidence SAS
Actionjava   Analysis of SAXS, ASAXS, and GISAXS data using distorted-wave Born approximation. French and English versions. NB: requires Java. Olivier Lyon

Website

WXP/W7/W8   Unix MacOS
BornAgain    Simulate and fit GISANS and GISAXS data using distorted-wave Born approximation. Scientific Computing Group at MLZ Garching

Documentation

Presentation

  Linux32/Linux64   OSX
 DPDAK  

 Open source tool for (online) analyzing large sequences of small angle scattering data. NB: Has FIT2D and GISAXS plugins.

DESY/MPIKG Website Windows Linux    
fitGISAXS    Modelling & analysis of GISAXS data using distorted-wave Born approximation. NB: requires IGOR. D Babonneau Website        
HiPGISAXS    Massively-parallel HPC code for simulating GISAXS HiPGISAXS Team at LBL Documentation   Linux64    
IsGISAXS   Simulates and analyses Grazing Incidence Small Angle X-Ray Scattering (GISAXS) from nanostructures. R Lazzari Documentation W32 n/a n/a n/a
 
Other SAS Software

List of SANS Analysis Programs installed at the ILL (R Ghosh)

The ALS SAXS Toolbox
The ESRF SAXS Program Package (P Boesecke)
 
Software for the Analysis of Reflectometry Data
Compilation by Adrian Rennie

 

Flowchart of CCP13 Data Reduction