Impressions ChemKrist-
Workshop 2013



What is GTECS?

General

GTECS is an acronym for Graphtheoretical Evaluation of Crystal Structures and is, in principle, a program for visualisation and interpretation of complicated structures (i.e. 3D-networks). Its functions are developed for a straighforward simplification process of the strucures, based on graphtheoretical algorithms. These are also used for calculation of topological indices which characterise the underlying net and allow comparison to others.

Functions

Input/Output

input GTECS reads standard cif-files by drag and drop onto the GUI. You can navigate through the scene by mouse or e.g. 3D-navigators. All commands can be either executed by clicking the related button in the GUI-window or by typing in the command line. Important functions ar also accessible via keyboard-shortcuts. For 3D-output of the scene you will need a 3D OpenGL compatible GPU and a 3D-monitor. 2D output is certainly also possible - it does not require 3D equipment to run GTECS.

Simplification

simply1 simply2 GTECS offers functions for the simplification of your structure:

Topological Indices

The description of network structures is often based on the calculatoin of topological indices such as Vertex- or Point symbols. All requirements are given to characterise your structure properly and compare it with known networks from databases.

Visualization

visualisation GTECS uses OpenGL graphics for output. This allows detailed representation in 2D and 3D so that you can navigate through your structure. For very big structures you can also switch off the graphical output and turn it on again when the structure is simplified.

If you use GTECS for the first time, also see our getting started page!

GTECS is a new program which is still in an early state of developement. You are welcome to contact us for suggestions. Please note that we are still focussing on the main functions of the program so that we cannot process every request.