DS5 DS*SYSTEM4 DS*SYSTEM3 DS*SYSTEM2 DS*SYSTEM1 Application
According to 32 bit operating systems and
expanding LSI technologies, the DIRECT-SEARCHER
automatic system version 5 (DS5, 2005) has been developed for the crystal
structure analysis of organic compounds running
on PCs.
An organic chemist as well as a crystallographer
can get results very easily with his own
well-known PC. This DS5 is one program that
consists of 19 crystallographic programs
of the DS*SYSTEM4 running on Windows 2000 and XP.
Version 5
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New developed DS5 (Direct-Searcher automatic system version
5) for the crystal structure analysis of
small molecules running on personal computers (PCs) is one
program that is integrated into one from
more than twenty main programs, subroutine and mathematics/graphic libraries of the DS*SYSTEM4. Three features of the DS5 are: input instruction data have compatibilities
with Shelx series, calculation sequences are controlled
by subprogram names that are prepared by
user, and graphical outputs are drawn on PC display with Postscript/HP-GL files.
All functions of the DS5 are inherited from of the DS*SYSTEM4.
Version 4
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The structure of DS*SYSTEM version 4 (DS*SYSTEM4) has the same layered approach as DS*SYSTEM3 and consists of more than twenty main programs
and subroutine libraries. The main new features
of DS*SYSTEM4 are: develop a new phase solver ShakePSD
(Shake Patterson, Search and Direct methods),
update a least-squares program LSBF to refining
on |Fo(h)| or Fo(h)2 considering anomalous dispersion terms,
adapt the interface to/from other program
systems, and prepare Postscript and HP-GL
files for graphical output on MS-Windows
95/98 and NT 3.x/4.0/5.0 operating systems.
ShakePSD becomes an automatic general phase
solver being able to handle both heavy-atom
methods and direct methods within one program,
and finds out with certainty molecule fragments.
The revised LSBF program refines atomic parameters
by the least-squares method with the block-diagonal
or the full-matrix approximations which treat
anomalous dispersions, refining on |Fo(h)| and Fo(h)2. Several practical tests are performed for
these differentiations.
Version 3
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The DS*SYSTEM3 consists of more than twenty main programs
and subroutine libraries, and is created
using the layered approach. The bottom layer
is the operating system. The utility layer
consists of the subroutine libraries, and
all subprograms are grouped into common and
individual libraries. The application layer
consists of main programs which have entries
for calculation or drawing.
The DS*SYSTEM3 reduces the limitation of
several data loosely for the 32 bit operating
system and adapts the data base of space
group and atomic scattering factor tables
[3-1,3-2].
Version 2
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The PC and WS versions of the DS*SYSTEM version
2 (DS*SYSTEM2) were designed to operate in an interactive
environment, and the large computer version
runs in batch mode processing. These versions
have the same capability, and the same input/output
data structures. A chemist can select the
platform according to the compound size.
The DS*SYSTEM3 was installed primarily on a PC, and four
programs (DIRECTER, LSBF, SEARCHER, SFFR)
that use CPU time intensively ran on a HP9000/700
(HP-UX) and IBM3090-200E (MVS/XA) [2-1].
The DS*SYSTEM2 havs been modified to change
the algorithms of peak summation in the Fourier
synthesis, to achieve a reduction of calculation
time and better conform to user requirements.
Version 1
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The first version of DS*SYSTEM was developed first for mainframe computers
CDC3600/CDC6600 [1-1,1-2]. Next we have improved
upon supercomputer Cray-1 [1-3,1-4] by adding
vector facilities and optimizations, rewritten
in Fortran77 and implemented on 32 bit PCs
with several modifications and corrections
of program code [1-5,1-6}.
Applications
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We have solved more than 30 organic compounds
by heavy-atom analysis and more 40 compounds
by direct-methods. These programs have been
successful over a considerable range of normal
space groups (P -1, P 21/c, P 21, Pbca, P 212121 and etc.).
Program Availability
------------------
The DS5 has been fully tested under MS-Windows 2000
and Xp. The limitation is unified the same
as DS*SYSTEM4. This program needs 20 M byte of working
disk space. A laser printer with HP-GL emulation
and Postscript driver is needed for drawing.
Documentation and latest executable files
are available from this Version 5 Page.