Software Directory

Refinement of crystal shape against the intensities of multiple measured reflections coming from redundant area detector data for an analytical absorption correction. Needs the PLATON package. The program was developed to provide the highest possible flexibility (refinement of crystal volume and face distances, rotation of the crystal with respect to the crystal axes, and tilting of individual faces). Now known as EUHEDRAL

Calculation of conformations of linear and cyclic polypeptides and proteins with low conformational energies including distance and dihedral angle constraints from nuclear magnetic resonance experiments or for modeling purposes.

Frequently asked questions about gamma and color.

Compact general fast Fourier transform (FFT)

database search program

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

FFT packages in Fortran and C as well as explanations

FFTW is a C subroutine library for performing the Discrete Fourier Transform (DFT) in one or more dimensions.

Computation of diffraction dat (structure factors,

Fiasco was a program for statistical analysis of sampled data. It interprets commands in the SPSS language and produces tabular output in ASCII or PostScript format. The name Fiasco stands for Fiasco Implements Accurate Statistical COmputations. However it is now called pspp

Finalcif is mainly intended for Bruker users, but works for other CIF files as well. It gathers all the information from a working folder that is needed to complete a CIF file for publishing. Ideally, one click is required to get a publishable file. Predefined templates make it easy to add recurring information such as author information.
FinalCif provides convenient methods for CheckCif checking and storing the CIF file in crystallographic databases.

FINDNCS is a program which automatically find out NCS operations from heavy atom sites, in order to help applying averaging technique in the MIR procedure. The program outputs the NCS operations (a rotation matrix and translation vector), RMS, polar angles and screw distance, matching sites and other useful information for users. Optinally, the program can also generate some files so that NCS operations can be displayed by the O program automatically.

Detect the symmetry group of a crystal structure to within user-provided tolerances. Input and output files use the CIF format. Treats both commensurate and incommensurate structures. Treats both non-magnetic and magnetic structures.

Decomposition of powder diffraction patterns and profile analysis of atomic distribution functions

Decision Tree for Optimization Software. Library of software in various languages. For curve fitting and other uses.

General purpose curve fitting program with special support for analysing powder diffraction patterns. Useful for size-strain investigations.

Molecular graphics program

Consists of several modules for crystal structure prediction, crystal structure determination from X-ray powder diagrams, and estimation of sublimation energy. The program has an interactive interface with graphical visualization. Available at 500 Euro/module.

The program analyzes and characterizes the spatial distribution of unmeasured reflections. Program is available on request from the authors.

This is a program which draw the atoms, bonds and their density maps using one or more various format coordinate file. Either single or stereo pictures can be ploted. Both "Ball and Spock" and "Space-filling" styles can work in this program.