Software Directory

For the data reduction. Single crystal data reduction program. Corrects Lp, and absorption. Applicable to any system. To single crystal spheres. Converts the uncorrected structure factors into Lp and absorption corrected structure factors.

For the data reduction. Single crystal data reduction program. Corrects Lp, and absorption. Applicable to any system. To single crystal spheres. Converts the uncorrected structure factors into Lp and absorption corrected structure factors.

Graphical and Analytical Tools for XRD Powder Patterns. Let you work with X-Ray diffraction files coming from several diffractometers (Siemens, Philips, Rigaku, Stoe, Seifert, etc.), and Rietveld programs like FullProf and RIET7.

4-circle Diffractometer Simulation

to help users automatically classify and visualise the results of database searches using the Cambridge Structural Database.

Its main purpose is the transfer of molecular fragments to a user-defined location in the target structure. Writing a special DSR command into the SHELXL .res file of the target structure instructs DSR on where to place and how to orient a molecular fragment from the fragment database in the unit cell. In addition, it is possible to define the occupancy, residue or part number of the inserted fragment. The fragment can be inverted, e.g. to fit the second conformer of twisted tetrahydrofuran. If desired, automatically calculated distance restraints for all bonds in the molecular fragment can replace the restraints obtained from the database. Additional options in the system command line allow the import and export of molecular fragments to and from the database, and listing of and searching for database content.

DXAS Calibration provides a quantitative and automated solution to the problem of calibrating spectra from dispersive XAS beamlines.

The dxtbx software package provides a consistent interface to both image data and experimental models, while supporting a completely generic user-extensible approach to reading the data files.

EBSDL is a novel computer program which has been successfully developed to determine the unknown Bravais lattice of a bulk crystalline material using a single electron backscatter diffraction (EBSD) pattern. Unlike the phase identification technique in conventional EBSD applications, the new technique is completely independent of chemical information.
A registration code can be obtained by email (mhancn@yahoo.com) from the corresponding author. Without a registration code, the program works in demonstration mode only.

A new user-friendly software suite for unit-cell determination of three-dimensional nanocrystals from randomly oriented electron diffraction patterns with unknown independent orientations. For access to the program, please contact JPA (abrahams@chem.leidenuniv.nl)

Set of programs intended to combine various aspects of image processing and manipulation of high resolution electron microscope images and diffraction patterns as well as direct methods. The intent is to make available to the general user a relatively simple user-interface mouse driven version of what has been to date research oriented code. Features include: * Crystallographic operations (e.g. symmetry averaging) on HREM images * Image processing options, including Wiener-filtering, masked/windowed Fourier Transforms and a Hanning Window Fourier Transform *Accurate cross-correlation based methods of measuring spot diffraction intensities and user-friendly symmetry averaging with or without Friedel symmetry * Accurate methods of extracting phases from HREM images * Includes Direct Methods code fs98 to solve structures, which can also be used with other types of data (e.g. surface x-ray diffraction)

A program for topological analysis of discrete electron densities according to Bader's theory of atoms in molecules.

EDNA is a framework for developing plugin-based applications especially for online data analysis in the X-ray experiments field.

A package designed for analyses of SAED (selected area electron diffraction) data. Contains 6 binary programs (please check the readme file: Indexa and Indexr used to index the SAED (selected area electron diffraction) data. Pangle and Vangle used to calculate angle between two planes or vectors in unit cell, Dhkl used to calculate the distance from the origin to any Miller plane.

Teaching software survey from BCA

Integrated software package for 3D image processing, analysis and visualization. Based on an extensive library of routines for the manipulation of the specifically designed data structures and the multitude of the supported 3D processing, analysis and visualization algorithms. EIKONA3D Library can be used as a stand-alone Application Program Interface (API) for the development of custom 3D processing applications for both Windows and UNIX platforms using the C programming language.

quantitative analysis of electron diffraction patterns

Computer simulation of electron diffraction patterns and stereographic projections for single, twinned and two-phase crystals of any system. Contains 9 programs; 3 for electron diffraction and 6 for stereographic projections. Includes a program guide.

Simulation of lines, spots, ring patterns, stereograms, structure unit cell... Also allows crystallographic calculations, kinematical intensity... For documentation apply to the

Package for calculations and 3D visualization in crystallography. Calculations of 3D or 2D electron density or electrostatic potential maps, theoretical structure factors for X-ray or electron crystallography with possibilities of editing the atom parameters, unit cell parameters and asymmetric unit; create images of a given section of calculated maps; perform a peak-search (atomic positions) within a calculated map; visualize calculated density maps in 3D...