Software Directory

A program for simulating divergent-beam diffraction pattern for crystals and quasicrystals.

Interactive program to calculate distances and angles, generate input files for the program DLS-76 and for the program LOADAT of the X-Ray Rietveld System XRS-82, and calculate coordination sequences and loop configurations.

A program for drawing crystals, twins, and aggregates in various forms, habits, distortions and intergrowths of crystals.

A package for analysis of Kossel diffraction patterns.

Interactive plotting program controlled by a command language. KUPLOT is part of the diffuse scattering simulation package DISCUS, however it can be used totally independent of the DISCUS software.

Analysis of crystallographic textures. Calculations and graphic analysis of Orientation Distribution Function (ODF), Pole Figures (PFs) and Inverse Pole Figures (IPFs). Correction of figures on account of their defocussing and background, as well as preliminary normalization. Possibility of symmetrization and analysis of poles figures.

Data acquisition device that focuses student attention and time on on the thought-intensive aspects of the process of science-experiment design, data organization and analysis.

Java Applet for Linear Absorbtion Coefficient calculation.

3D space Solid and Macromolecular Modeler

lamaGOET offers a friendly graphical interface that allows Hirshfeld Atom Refinement (HAR) and X-ray Constrained Wavefunction (XCW) fitting through Tonto. lamaGOET also allows the interface with dedicated quantum-chemical software (like Gaussian, Orca and the specialized ELMOdb program) with the refinement capabilities of Tonto to perform HAR.

Cell parameter refinement, see CCP14

Upgraded version of LAPOD for refinment of lattice parameters.

EXAFS analysis of bioorganic compounds.

Suite for sequencing, primer design, sequence alignment,

LASSAP stands for LArge Scale Sequence compArison Package. LASSAP is an extensible, high performance , parallel sequence comparison software. It currently implements all major sequence comparison algorithms (Fasta, Blast, Smith/Waterman), and others string matching and pattern matching algorithms.

Allows a user to view and rotate a structure of atoms (including their interatomic bonds) on a web browser. A simple data file contains the xyz positions of the atoms, the relative atom sizes, the colours to be used for each atom, the connectivity of the atoms, and the corners of a unit cell box (is desired).

Indexing of (macromolecular) Laue X-ray diffraction patterns, where the unit cell does not have to be known a priori .

X-Window program which carries out the stages of processing Laue diffraction data up to and including the integration of spot intensities. See also INTLDM for the standalone program.

Small molecule crystal structure Laue pattern simulation. Contain profiles for the continuous spectra of X-ray tubes at a range of voltages

Simulation and indexation of Laue diagrams.