ED Sofware

Open source software project for (mostly) processing gas-phase electron diffraction data, started by

Dr. Alexander V. Zakharov and Yuriy A. Zhabanov

Department of Physics, Ivanovo State University of Chemistry and Technology

ED Software project contains several programs used for processing gas-phase electron diffraction (GED) experimental data as well as for analysing results of quantum chemical computations. To our best knowledge, this is the first collection of GED software to be released as Open Source Software. Right now it does not have everything required for processing GED data, but it is supposed to include additional components in the future.

At present the project includes the following software:

Z2IDP - a program for initial data processing (data reduction), which takes scanned images of photographic films with recorded diffraction patterns or raw diffraction pattern data obtained from a CCD camera. It aims to be a universal program for GED data reduction, supporting different types of detectors (photographic materials, Image Plates, CCDs) and allowing to process data from different GED apparatuses. The program includes at least one unique feature, a possibility to take into account deviations of diffraction pattern from radial symmetry.

Q2SHRINK (Quantum to SHRINK) - a program for generating input files for the SHRINK program (see V. A. Sipachev, J. Mol. Struct. (Theochem) 1985, 121, 143; V. A. Sipachev, Struct. Chem. 2000, 11, 167; V. A. Sipachev, J. Mol. Struct. 2001, 67, 567), used for calculation of r.m.s. vibrational amplitudes and vibrational corrections to interatomic distances, from the results yielded by quantum chemical calculations. Similar programs exist (for example, Easyinp of Prof. David W. H. Rankin group at the University of Edinburgh), but are able to process Gaussian output only. Q2SHRINK supports GAMESS/PC-GAMESS and (to some extent) Gaussian 98/03; support of other ab initio software packages is planned. Written in Python.

SHREx (SHRINK Extractor) - a program for analysing SHRINK output and presenting it in a convenient way, suitable for further usage in a least-squares analysis software.

ExPED (Extraction of Potential Energy Distribution (PED)) - a program for extracting PED from SHRINK output and presenting in a human-readable form. Mostly useful for assigning vibratonal modes to internal coordinates. Analogues are unknown. Written in Python.

XThermo - a GUI program for working with thermocouple measurements, which is able to calculate temperatures from voltages and vice versa. It utilises an external look-up table and can be used with any calibrated thermocouple. XThermo is written in C++ with use of Qt toolkit.

This page is under construction

Meanwhile, if you have any questions about the software mentioned, or if you would like to have a copy (including the source, of course!) of one of the programs, please contact Dr. Alexander V. Zakharov.