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PseudoSymmetry

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The PseudoSymmetry  software package allows to carry out study of the pseudosymmetry in crystals.

Contents of PseudoSymmtery package

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
2. Viewing CIF-file (Notepad, Mercury, etc., the list of software is set by the user)
3. Creation of tables for the publication of X-ray structural data (two languages are supported: Russian and English)
4. Quick opening of X-ray structural experiment in WinGX
5. Copy selected CIF-files to one directory
6. The ability to store additional data. For example, CSD code structure or deposition number, article title, path to the article file on the PC.


System requirements

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 CUDAdevice with version 2.0 or higher. Please use the latest version of the driver for your CUDA-device.


Installation

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 somov@phys.unn.ru


Author: Nikolay V. Somov

E-mail: somov@phys.unn.ru

N.I. Lobachevsky State University of Nizhni Novgorod

Physical Faculty

department of Crystallography and Experimental Physics

Address:

University of Nizhni Novgorod

Physical Faculty

23 Prospekt Gagarina, 603950, Nizhni Novgorod, Russia

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