Software Directory

Visualisation and topological analysis of the extended structures. The user can also measure bond lengths, interatomic distances, angles between bonds and planes; create centroids and more.

Object C libraries and applications for DDL1 and DDL2 compliant CIFs

open-source chemistry toolboxconverting between more than 90 chemical file formats including CIF (but without symmetry transformations)

Toolkit for translating macromolecular structure data from mmCIF into CORBA, XML and SQL-relational representations using a central ontology-based metamodel.

optical constants software

Collection of routines for rotation/orientation calculations. (i) Description of orientations via Euler angles, rotation matrix, quaternions... (ii) Generation of orientations. (iii) Calculation with orientations: change in frame, symmetry, disorientations, orientation averaging.

To orient a single crystal of known unit cell dimensions from a single Laue pattern. This pattern can be registered on a flat or cylindrical detector : X Rays film, two-dimentional sensitive detector, bitmap picture. The program was succesfully applied to X rays (normal wavelength and hard X rays) and neutrons experiments, as well as to every sort mineral, organic and protein) of crystals.

Calculates solution small-angle X-ray and neutron scattering intensity profiles from a wide variety of structures, including atomic-resolution models of proteins and protein complexes, low-resolution models defined in any manner, or combinations of both.

ORTEP III, the Oak Ridge Thermal Ellipsoid Plot for drawing crystal structure illustrations. Ball-and-stick type illustrations of a quality suitable for publication are produced with either spheres or thermal-motion probability ellipsoids, derived from anisotropic temperature factor parameters, on the atomic sites.

Ortep-3 for Windows is a GUI based version of ORTEP-III, with several extra facilities including mouse labelling and facilities for directly reading SHELX, CIF, CSD-FDAT, CRYSTALS, GX, SPF format atomic coordinate file.

Study and display of crystal structures, thermal ellipsoid plots, mouse based interactive editing of Shelx files with auto atom sort. RASTEP and 0RENDER have 0been added to the system giving realistic rendered 3D pictures from the same view as ORTEX direct from Shelx.INS files.

Transforms any non-orthonormal cell data and atomic coordinates to orthonormal data.

Oscail acts like a shell program setting the Jobname and Current directory and running any of ABSEN, GENINS, SHELXS-86, SHELXS-97, SHELXL-97-2 and Superflip. ORTEX (includes GUI for Shelx file edit) and POGL (OpenGL) and Raster3D (photorealism and movies). Oscail requires WINxp, Vista or WIN7.

Visualisation of crystalline structures with a simple and easy to use navigation system. Features all of the most important crystalline structures such as Body-Centered Cubic, Face-Centered Cubic and others.

Vector-search rotation-function program intended for macromolecular crystal-structure determination by the molecular-replacement method.

Programmes - Information

Fortran program for the calculation of a variety of structural parameters from atomic coordinates, from X-ray, neutron, theoretical calculations etc.

Validation/analysis tool for macromolecular structure refinements which include anisotropic displacement parameters (ADPs). Normally this means proteins refined at atomic or near-atomic resolution, using programs such as SHELX, REFMAC or RESTRAIN.

(Principal axis strain calculator) is designed to simplify the determination of principal coefficients of thermal expansion and compressibilities from variable-temperature and variable-pressure lattice parameter data.

Extracts powder pattern information from GSAS files and outputs the observed, calculated, difference plots and reflection positions in a form that can be used by graphing software. It can handle multiple histograms (including time-of-flight) and multiple phases.