THE PLATON CRYSTALLOGRAPHIC PACKAGE
DOCUMENTATION - VERSION 29-09-2010
© 1980-2010 A.L. Spek, Utrecht University, Bijvoet Center for Biomolecular Research,
National Single Crystal Structure Facility, Padualaan 8, 3584 CH Utrecht,The Netherlands.
E-mail: a.l.spek@uu.nl
Currently Preferred Citation of the Software: A.L.Spek (2009) Acta Cryst., D65, 148-155.
Overview of the Content of this Document
Chapter 0
PLATON - General Introduction and Information
Chapter 1
PLATON - Implementation
and Menu driven Instructions
Chapter 2
PLATON - Architecture and Keyboard Instruction Set
Chapter 3
PLUTON - Architecture
and Keyboard Instruction Set
Chapter 4
ADDSYM - Missed and Pseudo-Symmetry Detection Tool
Chapter 5
VOIDS and SQUEEZE - Detection and
Handling VOIDS
Chapter 6
TwinRotMat - Detection of (Non-) Merohedral Twinning
Chapter 7
CONTOUR - Contoured (Difference) Density Maps
Chapter 8
PLATON/CHECK - Build-in Structure Validation
Chapter 9
FLIPPER: -Structure Determination
with Charge Flipping
Chapter 10
SYSTEM-S - Build-in Structure Determination Shell
Chapter 11
HOW TO –
Solutions for Specific Tasks
Chapter 12
Frequently Asked Questions
Appendix I
Recognized Coordinate
Data Input Standards
Appendix II
Recognized Reflection File Data Formats
Appendix III
Space
Group Symmetry
Appendix IV
Atomic Radii
Appendix V
Algorithms
Appendix VI
The PLATON/CALC Listing Explained
Appendix VII
HELENA – Data-Reduction of CAD4 data.
Appendix VIII
COMPARE - Compare two FCF-files
Cited Literature References
Index: Where to find information on ?
In this manual
Chapter 0 – General Introduction to the PLATON Package
The most recent version of this manual can be found at:
http://www.cryst.chem.uu.nl/spek/platon/PLATON-MANUAL.pdf
The associated test and example data can be found at:
http://www.cryst.chem.uu.nl/spek/platon/PLATON-MANUAL.data
This
Chapter 0 is meant as an introduction to the PLATON crystallographic software suite.
Implementation and usage information of the various PLATON tools and options can be
found in
Chapter 1. More detailed info for some of the available tools can be found in
Chapters 2 to 10.
Chapter 11 provides HOW TO's for some of the most used tools.
Chapter 12 addresses a number of frequently asked questions. This manual describes the
native UNIX platform (LINUX & MAC OS X) implementation of PLATON. The MS-
Windows version of PLATON is maintained by Dr. Louis Farrugia (Glasgow, Scotland).
That version is essentially identical to the UNIX version. It is normally run under the
control of an added toolbar but lacks the SYSTEM S part.
0.1
– What is the PLATON Package About
The PLATON package brings together in a single program a collection of CIF and SHELX
compatible tools that are used as part of a small molecule single crystal structure study.
Most of the available tools are accessible via clickable options that are listed on the
PLATON program opening menu (
Fig. 0.1-1) that is displayed when the program is invoked
with a data file such as a CIF.
PLATON is a (currently) FORTRAN95 based program that is designed to be as independent
as possible from external libraries with the long term maintenance issue of the program in
mind. The graphics depends only on a simple subset of X-Windows C language calls that
can easily be substituted by similar graphics calls on other platforms such as Microsoft
Windows. The program is currently developed on the UNIX platform which includes
LINUX and Mac OS X. A Microsoft Windows version is maintained by Dr. Louis Farrugia
and is compatible with the UNIX version except for the absence of the SYSTEM-S
component due to being too UNIX specific. A similar but less UNIX specific tool, based on
structure solution with Charge Flipping (
see Chapter 9), is under development.
PLATON can be run in both the default graphical menu mode as in a non-graphical menu
mode with keyboard instructions and listing output only. The latter option is mainly
historical but can still be useful when the program is run over a low bandwidth connection.
In addition, many program features such as structure validation are also available through
option switches on the program calling command from a terminal window (
Section 1.1).
This is the filter mode of operation with files
in and files
out only. E.g. the instruction
platon -U name.cif will produce a structure validation report for the structure file
name.cif
on a file named
name.chk (and
name.ckf when
the
corresponding
name.fcf is found as
well). A default ORTEP plot on the display is produced with
platon -a name.cif.
PLATON development started around 1980 (thus prior to SHELXL) and was originally
designed to run within the constraints of a 60 bit CDC university mainframe computer.