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REFM90
: Convert SCFS-90 file to/from a BDF
Author: Howard Flack,
Laboratoire de Cristallographie, University of Geneva,
CH-1211 Geneve 4, Switzerland
REFM90 converts an XTAL archive bdf to an SCFS
format file (SCFS-90, Brown, 1983, 1985, 1988, 1990) and a
SCFS-90 file to an XTAL archive bdf.
The Standard Crystallographic File Structure (Brown,
1983, 1985, 1988, 1990) is the current (July 1990) standard
approved by the IUCr Data and Computing Commissions as the
standard format for exchanging crystallographic data.
REFM90 is a program for two-way conversion between an
archive bdf and the SCFS-90 format.
A file of crystallographic data in a standard format
has many potential uses. It should be a very convenient
means of submitting short format papers for publication in
Acta Cryst. C, for archiving crystallographic information,
for transferring a series of measurements made on a
single-crystal diffractometer, for transfer of data between
computers in a multi-host environment, for running
programmes external to an integrated system such as XTAL,
for communicating crystallographic data between
laboratories by way of e-mail, floppy disks or magnetic
tapes or for the preparation of material for deposit in
electronic or hard-copy form. In REFM90 data are exchanged
between the two file formats without any checking of their
integrity and without any change of their potential
information content.
Much of the code of REFM90 is taken or inspired from
the programs REF87 and REFORM. REFM90 adheres
strictly to the SCFS-90 standard.
Superseded SCFS sections can neither be read nor produced
by REFM90. Also, in those parts of the SCFS-90 standard
where there is an indicated recommendation or preference
for one format of the data over another, ONLY the
recommended or preferred form can be interpreted by REFM90.
REF() does not treat or use the SCFS-90 sections designed
for macromolecular crystallography.
The information of one single data set specified by
its Data Set Number is output in SCFS-90 format. The data
set to be output is selected on the
REFM90 line. The
SCFS-90 sections output are as follows:
TITLE;
CELL
DIMENSIONS(CID's:
CELL,
ERRS,
VOL,
PHYS);
SGNAME(CID:
LATT);
SYMMETRY(CID:
SYOP);
FORM
FACTOR(CID:
TABL);
FORMULA(CID:
FORL);
CONDITIONS(CID's:
INT,
ABS,
STAT);
CRYSTAL(CID:
SCAL);
ATOMS(CID:
ATCO,
ATCE,
UALL,
UIJ,
UIJE);
either
HKL
PACKor
HKLwith
CID:
FOBS,
FSQR,
INTor
CALCaccording to the choice made on the
REFM90 line.
In reading an SCFS-90 file a completely new archive
bdf is created. The same sections and CID's that can be
produced in mode (1) can be interpreted in mode (2). This
mode just dumps the data from the SCFS file into the
archive bdf. It is
essential to run
STARTX
immediately after REFM90 in SCFS to XTAL mode in
order to check the integrity of the data and to assure
that the archive bdf is completely formed.
References
-
Brown, I.D.(1983).
Acta Cryst.
A39, 216-224.
-
Brown, I.D.(1985).
Acta Cryst.
A41, 399.
-
Brown, I.D.(1988).
Acta Cryst.
A44, 232.
-
Brown, I.D.(1990).
Acta Cryst.
A46, In
press.
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