general

General

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umweg	1.7 MB 1.3.1999	UMWEG-98 is a program for diffraction pattern calculation	Demo	Home Page
bio	6 MB	Biological applications	Freeware
crs	596 KB 3.7.1999	Molecular Mass Calculator, Chemical Reaction Stoichiometry	Shareware $ 5	Home Page
discus	8.9 MB 1.3.1999	DISCUS a program written to simulate crystal structures and to calculate the corresponding Fourier transform. The main scope of the program is to simulate defect structures and thus diffuse scattering. It can, however, be equally well used for the simulation of perfect structures, of non crystalline materials and can be used as a very efficient tool in the teaching of diffraction physics. Source codes only. Visit Home Page for new versions.	Free for academics	Home Page
didopk	387 kB 1.3.1999	For any crystal structure or for any 3-periodic set of points DIDO95 and VOID95 together enable the calculation of the Dirichlet domains (Wirkungsbereiche, Voronoi polyhedra) of all different atoms (points) and the calculation of all the corresponding different kinds of coordination polyhedra (cf. Koch & Fischer, Z. Kristallogr. 211, 251-253, 1996). The programs have been written in FORTRAN and designed as DOS applications for use on any PC, but will also run under WINDOWS. Submitted directly by ECM participants.	Freeware	E-mail
hklgen.zip	313 KB 3.7.1999	HKLgen Win95 software for [hkl, d(hkl), 2-theta] generation from cell parameters and space group	Freeware	on Page
radial		Radial distribution function
pdf-icsd	346 KB 2.6.1998	Equivalence list of minerals
spg	167 kB 1.3.1999	Space Group Explorer is a program for finding detailed information about any of the 230 space groups.	Freeware	Home Page
weber	5.6 MB 26.6.1999	Excellent collection of crystallographic software (DOS and Java programs). Visit of the Home Page highly recommended	Careware	Home Page
absorb.zip	260 KB 17.3.1995	Absorption package This package is a set of subroutines, with one driver program, for calculating anomalous dispersion corrections, atomic form factors, scattering cross sections and complex structure factors. Source code only	Freeware	FTP
alpha.zip	11 KB 3.7.1999	Alpha The program calculates the thermal expansion tensor from X-ray measurements (Bragg angles at different temperatures). Complete treatment of esds is included. The program is especially valuable for monoclinic and triclinic cases since it also gives Eigenvalues and Eigenvectors of the tensor (source codes)	Freeware	Home Page
ConvX.exe	465 KB 28.5.1999	ConvX Conversion utility, Converts data files (diffractometers, programs)	Freeware	Home Page
CrysconI.exe	662 KB 21.4.1999	Cryscon Data can be imported from (and exported to) several popular crystallographic file formats. You can convert to a sub-cell or super-cell or simply translate to a different origin or interchange axes; or any combination of these. In any case the result is a set of symmetry-unique atoms for the target cell and symmetry, suitable for entry into crystallographic software such as Fourier analysis, least-squares refinement or structure drawing. Computation of bond lengths and angles; simulation of powder diffractograms and precession photographs; transformation and reorientation of anisotropic temperature factors and magnetic or other vectors; and transformation of (hkl) index data, such as diffraction data.	Shareware $ 60	Home Page
getspec.zip	80 KB 9.9.1998	Getspec This program calculates the symmetry operators (general positions) and special positions for any setting of any space group based on the Hall space group symbol which is setting specific (S.R.Hall (1981) Acta Cryst, A37, 517-525). The input may also be given as a Hermann-Mauguin symbol in the setting-specific form used by the Inorganic Crystal Structure Database. Source code only.	Freeware
layer.zip	211 KB 3.5.1995	Layer The programs read intensity data and will plot precession photo type pictures on screen.	Freeware	FTP
rmcaw95.zip	491 KB 30.10.1997	Reverse Monte Carlo Modelling RMC is a general method for modelling the structures of disordered materials - liquids, glasses, amorphous materials, disordered crystals - based on experimental data from neutron diffraction, X-ray diffraction and EXAFS. Constraints based on chemical information, NMR, EPR etc can be applied to models. RMC can also be used to model magnetic structures.	Freeware	Home Page
valence.exe	59 KB 28.5.1999	Valence Calculates bond valences from bond lengths and vice	Freeware
wulff.zip	200 KB 23.2.1995	Wulff Output of program "wulff.c" (ANSI C) is a Wulff Net in HP-GL A4 format. C source code only	Freeware	FTP