Crystallographic resources

Crystallographic software list

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FabIO FabIO is a Python module written for easy and transparent reading of raw two-dimensional data from various X-ray detectors. The module provides a function for reading any image and returning a fabioimage object which contains both metadata (header information) and the raw data. All fabioimage objects offer additional methods to extract information about the image and to open other detector images from the same data series.
FACELIFT 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
FANTOM 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.
FAQ Color space Frequently asked questions about gamma and color.
FAST Compact general fast Fourier transform (FFT)
FASTA database search program
FCC For FCC structures program to refine parameters in the harmonic approximation. refines individual thermal, scale, extinction parameters in FCC type structures.
FFT archive FFT packages in Fortran and C as well as explanations
FFTW FFTW is a C subroutine library for performing the Discrete Fourier Transform (DFT) in one or more dimensions.
Fhkl Computation of diffraction dat (structure factors,
Fiasco 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 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 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.
FIT Decomposition of powder diffraction patterns and profile analysis of atomic distribution functions
Fitting Decision Tree for Optimization Software. Library of software in various languages. For curve fitting and other uses.
Fityk General purpose curve fitting program with special support for analysing powder diffraction patterns. Useful for size-strain investigations.
Flex Molecular graphics program
FlexCryst 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.
FOBSCOM The program analyzes and characterizes the spatial distribution of unmeasured reflections. Program is available on request from the authors.
FOCUS 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.
FoldIt Molecular modelling program to visualize and manipulate interactively protein structure files from the Brookhaven Protein Data Bank (PDB) including their hetero-atoms and water molecules. Integrated environment in which statistical analysis as well as 3D observations can be realized.
FOUE Extract/convert the information held in GSAS Fourier Map files. Can currently convert GSAS Fourier map files into ASCII, WinGX, Marching Cubes and Project XD Fourier map formats.
FOURDEM FOURDEM is a demonstration program for Fourier synthesis techniques.
FOX Ab initi structure determination from powder diffraction. The crystal structure can be described as any combination of atoms, molecules or polyhedras, without a priori information about the connectivity of these 'building block'.
FraGen The FraGen (framework generator) program has been developed for real-space structure solution and designed especially for the generation of extended inorganic frameworks in a given unit cell. It is available from Jihong Yu ( on request.
Fragment Finder 2.0 A web-based interactive computing server which can be used to retrieve structurally similar protein fragments from 25 and 90% nonredundant data sets.
FULLPAT Quantitative X-ray diffraction methodology that merges the advantages of existing full-pattern fitting methods with the traditional reference intensity ratio (RIR) method. Like the Rietveld quantitative analysis method, it uses complete diffraction patterns, including the background.
FULLPROF Peak fitting, see CCP14