Crystallographic software list
RAD Radial distribution function analysis of X-ray diffraction data.
RADDOSE-3D A program to allow the macroscopic modelling of an X-ray diffraction experiment for the purpose of better predicting radiation-damage progression. The distribution of dose within the crystal volume is calculated for a number of iterations in small angular steps across one or more data collection wedges, providing a time-resolved picture of the dose state of the crystal.
RADS Characterization of samples using X-ray rocking curve data, by simulation of the diffracted intensity profile using a dynamic simulation package
RASMOL molecular graphics visualisation tool
RASTER3D A program for photorealistic molecular graphics.
RAVE Averaging of electron-density maps softare from Gerard J. Kleywegt & T. Alwyn Jones
RAYFLEX - ANALYZE rocking curves of simple layer structures, curves of superlattices for 001, 111 and 220 oriented substrates. Part of Seifert package.
RCS Simulates high-resolution diffraction (rocking) curves for practically any diffraction geometry. Simulation based on dynamical diffraction theory.
RecMap Creates restrictions sites. Andreas Becker (University of Marburg, Germany)
REDUCE Single crystal data reduction program. Corrects Lp, absorption and background intensities. Applicable to any system. To single crystal spheres. Converts the uncorrected structure factors into Lp, absorption and background corrected structure factors. Similar to DATARED. GUI version as reducewin.
REDUCE Program reduce - (similar to the program datared (program 10). If the input is in CAD-4 format, u can use this program. Single crystal data reduction program. Corrects Lp, absorption and background intensities. Applicable to any system. To single crystal spheres. Converts the uncorrected structure factors into Lp, absorption and background corrected structure factors. These programs can be downloaded and used without any charges and warranties. If you use any of these programs, just give me a mail (firstname.lastname@example.org) informing me which program you are using.
REDUCEWIN Program reduce - (similar to the program datared (program 10). If the input is in CAD-4 format, u can use this program. Single crystal data reduction program. Corrects Lp, absorption and background intensities. Applicable to any system. To single crystal spheres. Converts the uncorrected structure factors into Lp, absorption and background corrected structure factors. These programs can be downloaded and used without any charges and warranties. If you use any of these programs, just give me a mail (email@example.com) informing me which program you are using.
REMOS Yamamoto's software for modulated structures
REMOS95 Least-squares program for the refinement of modulated structures for a single crystal.
Renex Diffraction patterns editor and analyzer. Specifically designed to works with overlapped peaks and "non-ideal" or "noisy" patterns. May be used with any angle-dispersive X-Ray and Neutron Powder diffraction patterns files. Drag-and-drop WYSIWYG approach. Available from Vadim Gorbatenko.
RES2INS Graphic interface for SHELXS-86, SHELXL-93, XS and XL
Resources for developers Collaborative computational project: list of resources, compilers...for developers.
RETRIEVE ICSD interrogation software
REW For exit-wave reconstruction and experimental high-resolution transmission electron microscopy image alignment. While the exit-wave reconstruction is performed mainly using the maximum-likelihood method, image alignments may be carried out using several algorithms, including the time-consuming but robust genetic algorithm.
ReX The ReX program is based on the Rietveld method and allows to perform quantitative and structural analyses starting from powder diffraction data. It provides a flexible parameter-based architecture offering the possibility to optimize both sample and instrument related quantities, using non-linear least-squares or other optimization algorithms.
ReX.Cell ReX.Cell is a multi-platform open-source program aimed at the automation of powder diffraction data indexing, providing an interactive environment and a simple user interface.
Rhinolyzer image analysis
RieCalc A MATLAB program. RieCalc calculates rescaled phase fractions (including amorphous phases) and theoretical heat curves for a hydrating cement system having a number n of crystalline phases, by means of a simple graphical user interface, using Rietveld refined X-ray diffraction data as input.
RietESD The program RietESD is described, which allows checking the presence of serial correlations in X-ray diffraction (XRD) data obtained after fitting XRD patterns by Rietveld or Le Bail methods and calculating a coefficient correcting estimated standard deviations (e.s.d.s) of refined parameters obtained during fitting, if they are underestimated as a result of the presence of positive serial correlations between neighboring XRD pattern points. The program is based on the formalism proposed by J.-F. Bérar and P.J. Lelann (J. Appl. Cryst. 2 (1991) 1) with corrections by Yu. G. Andreev (J. Appl. Cryst. 27 (1994) 288). In addition, for control, the program calculates the agreement factors that characterize the quality of the fitting, which are issued in Rietveld programs. The input files of the RietESD program are adapted to the output files of the TOPAS Rietveld program, and it is also possible to input data in formats that can be easily created. By means of calculations by the RietESD program, confirmed by manual calculations, the presence of a mistake is revealed in the Rietveld program TOPAS (vers. 5) when calculating the agreement factors with the subtraction of the background contribution, if there is a background contribution described by a hyperbolic function.
RIETICA IUCR Web: /comm/cpd/Newsletters/no20summer1998/art15/art15.htm Description: Rietveld program that allows interaction with the refinement process on a cycle by cycle basis using a graphic interface. The program is derived from the LHPM program which has its origins in the DWBS2.9/3.2 program of Wiles and Young, that in turn is a weak descendant of Rietveld?s original code and Alan Larsons space group code.
Rietveld Rietveld programs
RMCA Reverse Monte Carlo Modelling. PC Windows version of the RMC suite. There are two differences with the original RMCA software. The .his file is not created, and the timelim and timesav parameters have different significations.
RMC suite Reverse Monte-Carlo modelling. Suite for analysis and modelling of disordered materials - liquids, glasses, amorphous materials, disordered crystals - based on experimental data from neutron diffraction, X-ray diffraction and EXAFS
RMERGE Calculates R-Factors to assess quality of X-ray data. A copy of the program is available from Manfred Weiss on request.
ROCKJOCK determines quantitative mineralogy in powdered samples by comparing the integrated X-ray diffraction (XRD) intensities of individual minerals in complex mixtures to the intensities of an internal standard.
ROD Refinment of surface structures. All main features one encounters on surfaces, like roughness, relaxations, reconstructions and multiple domains, are taken into account.
RootProf An interactive, general purpose tool for processing measurements from in situ/operando/multi-technique experiments by using multivariate analysis. Contains specific applications to diffraction and spectroscopic measurements
ROTAX Determine Twin Matrix from Fo/Fc Data. Rotax is also within Crystals and the upcoming version of WinGX. Requests for the ROTAX Fortran source code should contact Simon Parsons directly
RPS A computing resource (a web server and a database), Repeats in Protein Sequences (RPS), has been created. Using RPS, users can obtain useful information regarding identical, similar and distant repeats in protein sequences, check the frequency of occurrence of the repeats in several sequence databases, and view the three-dimensional structure of the repeats using the Java visualization plug-in Jmol.
RSD Printing utility for Rietveld data and powder diffraction
RSD-PLOT Plot of data from Rietveld method programs. Read FAT-Rietan files as well as DBWS, GSAS output Postscript.
RT Calculates spatial variation of R-factor statistics.