platon -o -P name.ins - Will produce an I(obs) powder pattern as a postscript file and a
.cpi
SIETRONICS style file.
Sub-Menu #0 – (
Section 1.4.21) – Options
1.3.1.11 – SimPowderP - Simulated Powder Pattern
A Powder pattern is generated for the supplied coordinate set in
.res,
.cif or
.spf format.
Alternative keyboard instruction:
POWDER (ttm)
The reflection profile used is Lorentzian (Reverse Lp corrected I(calc)) :
L(x) = I(calc) / (1 + A * x**2).
The optional parameter
ttm can be used to select the two-theta range:
1 = 20, 2 = 40, 3 = 60, 4 = 80 and 5 = 180 degrees.
A simulated powder pattern from the structure parameters in invoked directly with
platon
-Q name.ins etc.
platon -o -Q name.cif will produce without display output a postscript file with the powder
pattern and a .cpi file.
Sub-Menu #0 – (
Section 1.4.21) – Options
1.3.1.12 – RadDisFun - Simulated Radial Distribution Function
A Radial Distribution Function (
Fig. 1.3.1.12-1) is generated for the coordinate set supplied
in
.res,
.cif or
.spf format. Alternative keyboard instruction:
CALC RDF (radius (width))
Example:
CALC RDF 5 5
Sub-Menu #0 – (
Section 1.4.28) – Options
Fig. 1.3.1.12-1 – Radial distribution function.
1.3.1.13 – PATTERSON
This link generates a Patterson map (in terms of peaks). It is intended mainly for diagnostic
purposes (i.e. to guess between a light verses an heavy atom structure dataset). Heavy atom
structures are characterized by sudden drops in peak hight as compared to light atom
structures. However multiple overlapping vectors of a planar multi ring molecule or a linear
aliphatic chain may hamper a correct guess.
1.3.1.15 - PLUTON-Native
The PLATON subprogram PLUTON, a descendent of the stand-alone program PLUTON
(an extended version of the program PLUTO (Motherwell & Clegg)), is from the user point
of view an independent program. It is part of the PLATON package largely for operational
and maintenance reasons, sharing common routines and data structures. PLUTON is
internally called and used by several other PLATON tools.
Clicking on this button provides a direct path to the PLUTON tool using the input file as
supplied in the PLATON invocation. Alternatively, PLUTON can be invoked directly via
'platon -p' or with the instruction 'PLUTON NATIVE' in the input file. All other invocations
of PLUTON will be driven by coordinate data generated by PLATON in order to have
PLUTON-PLATON compatibility.
Default instructions for PLUTON
PLUTON (i.e. the PLUTON path through PLATON) starts to read data from an input file
(e.g.
compound_name.res). That file usually, but not necessarily, contains the pertinent
data for the structure only. Before switching to interactive input (console or menu) a file
named
compound_name.def is read. This file may be used to execute a number of
instructions before the first plot.
Example of the contents of a
.def file:
STRAW COLOR
LABEL
PLOT
Such a file is generated automatically when PLUTON is run in the PLATON-Compatibility
mode via the
PLUTONauto button.
PLUTON comes with six sub-menus as detailed in the indicated sections. The default is #0.
Other sub-menu's are selected by clicking in one of the other OptionMenus box's.
Sub-Menu #0 – (
Section 1.4.2) – Main Options
Sub-Menu #1 – (
Section 1.4.3) – Plot Content Options
Sub-Menu #2 – (
Section 1.4.4) – Plot Style Options
Sub-Menu #3 – (
Section 1.4.5) – Plot Viewing/Orientation Options
Sub-Menu #4 – (
Section 1.4.6) – (Interactive) Geometry Options
Sub-Menu #5 – (
Section 1.4.7) – Auxiliary Options
1.3.2.1 - CALC ALL
A complete range of geometry and validation calculation is done. This includes a check for missed
symmetry, intra-
and inter-molecular geometry, rigid body analysis,
hydrogen bond geometry,
coordination geometry and a search for missed solvent accessible voids in the structure. The result
of the analysis is written to a
.lis file with a copy in PostScript format. See
Appendix VI for a
detailed explanation of
the listing file and Chapter 2 about the PLATON tool.
1.3.2.2 - CALC INTRA
The result of a completely automatic scan for intra-molecular geometry is written to a listing
file including a search for planar parts and rings in a structure. The corresponding keyboard
instruction is CALC INTRA. This calculation is done automatically as part of a CALC
instruction. A limited version of CALC INTRA is available as CALC GEOM. Aditional