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.
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.
-
Reads xtal archive file
-
Writes hkl data to a
hklfile
-
Optionally writes a SHELX
.insfile
-
Optionally writes a XD
xd_ini.inpfile
-
Optionally writes a XD
xd_ini.hklfile
-
Optionally writes a VALRAY
.datfile
|
