Software Directory

tools for acquiring, analyzing and plotting data

Computer program to derive (3 1)-dimensional symmetry operations from two-line symbols.

Rietveld program by Rod Hill and Ian Madsen ([email protected]) of CSIRO Division of Minerals, Melbourne, Australia

SrRietveld extends and automates the popular existing Rietveld programs FullProf and GSAS to facilitate studies that involve many refinements, such as the analysis of large numbers of data sets.
doi:10.1107/S0021889812045967/db5090sup1.zip (windows)
doi:10.1107/S0021889812045967/db5090sup2.tar.gz (Linux, Unix or Mac)

Interactive service for comparing protein structures in 3D. Allows for: comparison of two structures, examination of a structure for similarity with the whole PDB or SCOP archives, best Ca-alignment of compared structures, download and visualization of best-superposed structures using RasMol (Unix/Linux platforms) or RasTop (MS Windows machines), linking the results to other services - OCA, SCOP, GeneCensus, FSSP, 3Dee, CATH, PDBSum, SWISS-PROT and ProtoMap. SSM (Secondary Structure Matching) on homepage for PDBe Fold.

Alignment and analysis of protein 3-D structures.

Stand-alone application for performing database-style queries on arbitrary STAR Files while preserving context as well as values.

Set of Perl modules for parsing STAR-compliant data files and dictionaries, including CIF and mmCIF, together with example scripts.

software package to transform data provided in the Self Defining Text Archival and Retrieval (STAR) format into XML

Stellar Phoenix windows password recovery software reset lost or forgotten windows administrator/user password. It also recover password of chat messengers, email clients, web browsers etc.

Drawing of Wulf nets. Part of the CCP4 suite

Collection of software, from STOE, for measuring and evaluating intensities of twinned or grown-together crystals on the IPDS. Collection of images, multi-frames search, graphical representation, output (ShelX format)

Molecular modeller for organic chemists. Allows measure of every geometric parameter, examination of each atom, bond, bond length, bond angle, torsional angle, and their accompanying stereo-electronic effects, in any organic molecule.

Program to aid in data collection strategy. You can run it after indexing the first frame using DENZO. Given the space group, it determines the spindle angle to start the data collection at.

StressTextureCalculator (STeCa) is designed to facilitate fast, easy and automated access to area-detector data. Its outstanding features are direct calculation of diffraction patterns from different types of area-detector measurements, automatic data treatment and peak fitting using several implemented fit options. Software is available on request from the author.

Puts crystal structures into standardized co-ordinates for comparison with other structures (to check if identical or isotypic). Available within Ton Spek's Platon (since Dec 2004). Parthe, E. & Gelato, L. M. (1984). Acta Cryst. A40, 169–183; Hu, S.-Z. & Parthe, E. (2004). Chin. J. Struct. Chem. 23, 1150–1160.

A STRUPLO to VRML converter. STRUVIR prepares .wrl

STRUPLO for Windows is a MS-Windows version of STRUVIR, a program for producing polyhedra plots for inorganic crystal structures. It incorporates a Graphical User Interface (GUI) to make production of these plots much easier. Most of the commonly used features of STRUVIR are directly available from the GUI. The interface is similar to that of Ortep-3 for Windows, and loading a coordinate file will result in a default view of the structure immediately.

Analysis of group-subgroup relations between space groups. Available both as stand alone program or through a Web interface.

SUePDF is a graphic-user-interface program written in MATLAB to achieve quantitative pair distribution functions (PDF) from electron diffraction data. The program facilitates the structural studies of amorphous materials and small nanoparticles based on electron diffraction data from transmission electron microscopes (TEM). SUePDF is distributed as free-to-use software.