Software Directory

Stand-alone program which predicts bond lengths by the Bond Valence Method. Complex structures up to 6480 different atomic positions are acceptable. Uses GUI and user-extendible database for unit length parameters which bases on I.D.Brown's tables

Versatile tool for phase retrieval and data visualization in both two and three dimensions. The software should be of use to the coherent diffraction imaging community. The developers aim to provide further enhancements in future releases with additional algorithms being incorporated.

Open-source research software to simulate and fit neutron and x-ray reflectometry, off-specular scattering, and grazing-incidence small-angle scattering.

Interactive protein modelling and display program.

Bremen Rietveld Analysis and Structure Suite. Quantitative, qualitative and structural analyses based on powder diffraction data and crystallographic structure models. Structure model plots and crystal chemical calculations. Crystallite size and microstrain determination. Provide a common platform for tasks which are often designated stand-alone programs.

A simple integral-breadth-type program for analyzing diffraction line broadening. The program calculates domain size and strain from input integral breadths of at least two physically broadened diffraction-line profiles according to the Warren-Averbach approach.

Calculates multiple Bragg diffraction of x-rays by perfect crystals. Simulates up to 12-wave dynamical Bragg diffraction of x-rays from plate shaped crystals including the cases of x-ray waves grazing along the plate surface and the Bragg angles being close to 90 degrees.

Basic Local Alignment Search Tool (BLAST) is one of the most widely used sequence alignment programs, but none of the existing tools for processing BLAST output provide three-dimensional structure visualization. This shortcoming has been addressed in the proposed tool BLAST Server for Structural Biologists (BSSB), which maps a BLAST output onto the three-dimensional structure of the subject protein.

Program for detecting missing symmetry elements in crystal structures.

Interactive representation of direct and reciprocal lattice network, stereographic representations and X-Ray diffraction diagrams. MacOS versions limited to 68xx.

Chemical Computing. 2D structure editor and display and much more.

To refine parameters in the anharmonic approximation. Refines individual thermal, scale, extinction parameters in CaF2 type structures.

For CaF2 structures program to refine parameters in the harmonic approximation. Refines individual thermal, scale, extinction parameters in CaF2 type structures.

For CaF2 structures. Program to refine parameters in the harmonic approximation. Refines individual thermal, scale, extinction parameters in CaF2 type structures.
http://www.phymat.in/softwares-developed/

CalcOPP is a program for the calculation of effective one-particle potentials (OPPs) from a PDF sampled in 2D or 3D by JANA2006 or from the MEM-reconstructed scatterer density sampled using Dysnomia (under certain additional conditions). It can also reformat 2D PDF input and handle the associated error maps.

CalcOPP is a program for the calculation of one-particle potentials (OPPs) from probability-density functions in 2D.

It accepts well-formed STF files as generated by JANA2000 or JANA2006. The input file has to contain PDF data sampled on a uniform grid. CalcOPP can only use 2D data from a single slice.

The output is a generic ASCII file of space-separated values giving x, y, PDF (with error, if a map was supplied) and OPP value (with error, if a map was supplied) for every grid point. It is fit for plotting with most modern applications (e. g., QtiPlot or Origin).

Crystallographic calculator to work with vectors defined either in real or in reciprocal three-dimensional space, expressed either in Cartesian or in crystallographic (fractional) coordinates. Unit cells can be defined also either in real or in reciprocal space.

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absorption correction programs