Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] adht_v1_0.gz(43 Kbytes)|
|Manuscript Title: ABSFAC: a program for the calculation of the absorption during scattering in multifaceted crystals and similar samples.|
|Authors: R.C. Clark, J.S. Reid|
|Program title: ABSFAC|
|Catalogue identifier: ADHT_v1_0|
Distribution format: gz
|Journal reference: Comput. Phys. Commun. 111(1998)243|
|Programming language: Fortran.|
|Computer: Sun Sparc 10.|
|Operating system: Unix.|
|RAM: 2K words|
|Word size: 64|
|Keywords: Crystallography, Absorption, X-ray scattering.|
Nature of problem:
The calculation of the absorption during scattering of X-rays in crystals; the scattering of neutrons and other radiation from polyhedral samples satisfying the basic assumptions.
The calculation is done exactly by dividing the sample into Howells polyhedra and using a formula that allows the contribution from each edge of the polyhedra to be cumulated as they are found.
These are determinded by the memory available. A parameter statement allows the size of arrays to be easily changed if required. The program has been used successfully on samples with 120 faces.
For samples with less than 10 faces, about 15ms for each sample orientation or different value of the scattering vector. For a sample with 74 faces, about 3 to 5 seconds per point.
|||R.C. Clark and J.S. Reid, Acta. Cryst. A51(1995)887.|
|Disclaimer | ScienceDirect | CPC Journal | CPC | QUB|