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MORGUE , a neutron powder diffraction profile refinement program with control‐file facility to include structural and rigid‐body thermal‐motion constraints
Author(s) -
Byrom P. G.,
Hoffmann S. E.,
Lucas B. W.
Publication year - 1989
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889889008691
Subject(s) - executable , computer science , code (set theory) , constraint (computer aided design) , thermal , motion (physics) , modular design , linkage (software) , computer program , thermal motion , programming language , computational science , crystallography , physics , chemistry , geometry , mathematics , set (abstract data type) , thermodynamics , artificial intelligence , biochemistry , gene
A neutron powder profile refinement program, MORGUE , has been written to facilitate the (possible) inclusion of both structural and rigid‐body thermal‐motion constraints. MORGUE results from major code modification to the program EDINP [Pawley (1980). J. Appl. Cryst. 13 , 630–633] to allow the introduction of constraint conditions from an input parameter file in most practical situations. This replaces the previous need to write constraint‐specific sub‐routines for each structural and thermal‐motion model refined, with the consequent repeated requirement for some recompilation and linkage of the modular parts to form the new executable program. The code is written in (VAX/VMS) Fortran77 and the program has been run on a VAX 11/750 computer. Examples of its use are included.