4.42. OUTSRC: Export archive for external software

Authors: Doug du Boulay, Materials and Structures Laboratory, Tokyo Institute of Technology, Nagatsuta, Midori-Ku, Yokohama Japan.

OUTSRC provides an interface from Xtal to other external crystallographic software programs such as XD, SHELX and VALRAY. An instruction file and associated reflection file is created, if lrrefl: exists on the archive bdf.

4.42.1. Purpose

Often it is quite useful to trial different structural solution programs when Xtal methods aren't successful. At other times, it could be useful to streamline the route to electronic multipole or anharmonic atomic displacement refinement programs, if the data warrant it. OUTSRC was intended to facilitate such migrations to some extent.

It hasn't been tested so thoroughly, and at least for VALRAY input it is rather incomplete.

4.42.2. File Assignments

4.42.3. Examples

OUTSRC shelx ../mystruct  
: create ../mystruct.ins and ../mystruct.hkl
: comments and options after the filename will be treated as part of the filename.