The PseudoSymmetry software package allows to carry out study of the pseudosymmetry in crystals.
|Program||Name of file||Manuals||Description|
|PseudoSymmetry||ps.exe||Manual||This is the console application for studying of crystal pseudosymmetry features. The software supports scripting.|
|PseudoSymmetry Launcher||psrun.exe||Manual||This is the interactive shell for PseudoSymmetry software. There are the editing, the viewing of input and output files of PseudoSymmetry.|
|PseudoSymmetry Studio||psstudio.exe||Manual||This is software with GUI to carry out studies of atomic structures. The calculations are based on the functional of the electron density function. Main features:
1. The calculation of the degree of invariance of the electron density (η) with respect to the given transformation operator.
2. The refinement of components of the transformation operator. The search of the local maximum of η carries out via the fit of translation.
3. The calculation of the η map for given rotation matrix.
4. The search of translations with maximum η for given rotation matrix.
5. The calculation of atomic displacements.
6. The algorithms of software are implemented via OpenMP and CUDA technologies.
|AtomInfo||psainfo.exe||–||The database of ions. There are oxidation, electron configuration, coordination, spin state, crystal radius, ion radius.|
|Bonds||psbstore.exe||–||The database of interatomic distances. This database is intended for the formation of coordination polyhedrons in Polyhedron.|
|Charge||pscharge.exe||–||The Charge software allows to study the charge of the unit cell in crystals. The input format of crystal data is CIF-file. You can calculate the charge of the whole of the unit cell, and only a part.|
|Polyhedra editor||psplneditor.exe||–||The database of standard polyhedrons for the Polyhedron software.|
|Polyhedron||pspln.exe||Manual||The Polyhedron software is a powerful tool for the study of coordination polyhedrons. Features of Polyhedron:
1. The quantitative estimation of the degree of similarity based on geometrical parameters of coordination polyhedrons.
2. The quantitative estimation of the degree of similarity based on electron density functions .
3. The automatic determination of a coordination polyhedron type.
4. The algorithms of the Polyhedron software are implemented via OpenMP and CUDA technologies.
|Radii||psradii.exe||–||The database of the Van der Waals and Ion radii.|
|Symmetry3D||pssym3d.exe||–||The Symmetry3D software is the tool for the study of pseudosymmetry features of 3D-objects. The format of the 3D-object presentation is STL-file. Features of Symmetry3D:
1. The Search for symmetry elements and them orientations.
2. The probably point group of the symmetry determination.
3. The symmetrygram building.
4. The algorithms of the Symmetry3D software are implemented via OpenMP and CUDA technologies.
|CIF – Database||pscifdb.exe||–||The software automatically creates a database of CIF-files available on the PC. The database indexes CIF-files containing information about the atomic structure and X-ray diffraction experiment. The following features are implemented in the software:
1. Quick search CIF-files
The PseudoSymmetry software package requires Windows (64 bit only, NT) 2000/XP/Vista/Windows 7, 10 with Framework 4.5 and Visual C++ Redistributable Packages for Visual Studio 2013. The programs use the libraries FFTW for FFT implementation.The programs requires 2 GB or higher. Most of the algorithms of the programs are implemented by using parallel computing OpenMP (Open Multi-Processing). Therefore, the works of the programs are most effective on multiprocessor and multicore systems. For the high performance calculations on CUDA are required compatible CUDA–device with version 2.0 or higher. Please use the latest version of the driver for your CUDA-device.
The PseudoSymmetry software package is free and can be freely used for non-commercial purposes such as research and education.
Downloading: Latest version of PseudoSymmetry
Installation: Download the PseudoSymmetry software package and run setup.exe. Follow the installer instructions. Work with programs are described in user manuals.
Update: The PseudoSymmetry software package supportes automatic update. Run UPDATE file in the program folder for updating you software.
If you have any problems or questions, please contact the author at firstname.lastname@example.org
Author: Nikolay V. Somov
N.I. Lobachevsky State University of Nizhni Novgorod
department of Crystallography and Experimental Physics
University of Nizhni Novgorod
23 Prospekt Gagarina, 603950, Nizhni Novgorod, Russia