platon使用教程3

更新时间:2023-05-12 21:29:27 阅读: 评论:0

福原爱宣布退役platon使用教程3
Programming the Science of Crystallography
PLATON, a Multipurpo
Crystallographic Tool
Ton Spek, Utrecht University
Programming Languages ?Current choices are Fortran-(xx), C(++) or one of the many
节日快乐的英文scripting languages (e.g. Python).
My choice for scientific software over the last 30 years was and still is Fortran.
I have en many (scripting) languages come and go …
algol, pascal, ratfor … and changed only once …
I might consider a conversion to C++ after my official retirement in 2009 (assuming that C++ is still mainstream by that time and not superded by Fortran2xxx …..)
Pro’s and Con’s of Fortran ?Fortran Pro’s:
hentaitubefree-Designed for scientific computing, readily available and still evolving to include additional uful constructs.
-Relatively easy to learn and port to other platforms.?Fortran Con’s:
-No longer mainstream in the current software
development community.
-Interface to C libraries (e.g. Xlib) needed for graphics functionality.
last namePLATON AS AN EXAMPLE ?PLATON is focud mainly on small-molecule
applications.
The development of PLATON is esntially evolutionary, science driven and bad on the needs of a national single crystal structure facility.
bon
Following is an overview of the IDEAS and TOOLS that have been implemented over the past 25 years in the
program suite PLATON.
PLATON IMPLEMENTATION ?The development of PLATON started on various CDC mainframe platforms and migrated via VAX/VMS and
DEC-UNIX to the PC/LINUX platform.?Implementations are also available for MS-WINDOWS (thanks to Louis Farrugia, Glasgow) and Mac-OSX.?PLATON tries to be compatible and complementing to the SHELX software suite.
PLATON is currently ud as the major structure validation engine in the IUCr CHECKCIF facility.
PLATON ORGANISATION ?Single FORTRAN source + a small C routine as
an interface to X11 graphics.
Separate group of routines for the handling of the Space Group Symmetry.
裙子的英语
Separate group of routines for handling the Graphics (X11/PostScript/HPGL).
Separate group of reusable global routines (SORT, INVERT, etc.)
新概念英语第二册听力下载Input Files
Input files are:
1. A parameter/coordinate file of type res,
cif, fdat, spf. The file type is guesd from the content, not from the file extension.
2. A reflection file of type hkl or fcf.
/doc/c77861411.html
mand line input for instructions.
Output Files
A full listing file (.lis).
The PostScript version of .lis (.lps) for printing on a larprinter or viewing with GhostScript.
A summary listing on the console.?Optionally a new parameter file ?Optionally a new reflection file ?Optionally a validation report (.chk, .fck)
Graphics Output ?Graphics output is implemented via calls to a single
routine.
This routine implements graphics instructions for the various types of graphics hardware.
Currently, only X11, PostScript and HPGL are supported.?In the past there was similar support for Tektronix etc.?X11 library calls are implemented in a single C routine.?The Windows version substitutes its own library calls.?PLATON implements its own character
t.
Features
PLATON includes a number of unique tools such as ADDSYM, VOIDS, SQUEEZE, TwinRotMat, CIF, FCF Validation, BijvoetPairs, and SYSTEM-S.
Provides a ‘rearch framework’ for the convenient implementation and testing of new ideas.
Few outside dependencies (single source) (libX11 or equivalent for graphics).
Non-standard language features are avoided.
Up-to-Date HTML-HELP (via right mou click on item) with a browr over the Internet or locally installable.
Entry points
Via command line options allowing for u in scripts:
e.g. ‘platon –u shelxl.cif’will produce as the only output a file ‘shelxl.chk’with a validation report.
The clickable PLATON main menu gives
an overview of the available functions.
悲惨世界 影音Space Group Symmetry ?230 Unique Space Groups, multiple ttings, synonyms, specification.ant man
Explicit symmetry operator, H-M or Hall Symbol input ?Space Group Routine: Multiple callable functions: -Expansion of the t of symmetry generators
-Explicit symmetry ?H-M and Hall Symbol
-Symmetry operations on coordinates or reflection h,k,l -Multiplication of two supplied symmetry operators

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