the sum of the partaking atoms covalent radii plus of tolerance (TOLA). TOLA can be
changed to 0.0, 0.2, 0.4, 0.6 respectively by clicking in the appropriate box. Default value =
0.4 Angstrom [Par(2)]. The current value is shown in the message window at the bottom of
the display. A prior 'RESET' will be needed when clicking has no effect.
1.4.11.25 - RESET & END BUTTON
Clicking on
RESET will initialize for the current dataset (or entry). This feature is useful in
cases where previous calculations disallow the subsequent invocation of other calculations
that are currently displayed in 'blue' on the PLATON main menu. Clicking on
END skips to
the next entry and terminates the calculations for the last entry on the input file.
1.4.12 – PLATON SUB-MENU #2
1.4.12.2 - PRINT LEVEL
Clicking in the leftmost position (print level = 0) results in no listing file and on the
rightmost one (print level = 4) a full listing on a file with extension
.lis. Setting the print
level to zero can be useful when PLATON is run for a large set of CSD-entries an where the
limited output on the terminal suffices.
1.4.12.3 - EPS-LISTING Toggle
PLATON produces a detailed 132 column listing file (line printer ASCII format) on a file
with extension '
.lis' in addition to the limited (80 column) listing that is sent to the terminal
window from which the program was invoked. The listing file can be printed on a line
printer or read by a post-processing program to extract relevant data from it. Before
finishing off PLATON also generates an Encapsulates PostScript version on '
.lps'.. The
.lps
file contains the same information as the
.lis file but now in EPS-format. This file may be
either sent to a PostScript printer or viewed with programs such as ghostview e.g.
'
ghostview -seascape sucrose.lps'. This toggle switches on/off the generation of a
PostScript version. The PLATON/CALC calculation defaults to the generation of both a
.lis
and a
.lps copy.
1.4.12.4 - PDF-LISTING Toggle
PLATON produces a detailed 132 column listing file (line printer ascii format) on a file with
extension '
.lis' in addition to the limited (80 column) listing that is sent to the terminal
window from which the program was invoked. The listing file can be printed on a line
printer or read by a post-processing program to extract relevant data from it. Before
finishing off PLATON can also generates an Encapsulates PostScript version on '
.lps'. The
.lps file contains the same information as the
.lis file but now in EPS-format. This file may
be either sent to a PostScript printer or viewed with programs such as ghostview: e.g.
'
ghostview -seascape sucrose.lps' .Given a
.lps file, a
.pdf version can be created as well.
This toggle switches on/off the generation of a PDF version. This option requires an
accessible ps2pdf tool.
1.4.12.11 - NOEXPAND
Some structure files may cause the overflow of the maximum number of residues or expand over
the limits that can be represented with an ARU code. The NOEXPAND instruction
will assign the
whole asymmetric unit as residue number one. No symmetry expansion will be done. This will
allow the display of the asymmetric unit in an ORTEP drawing.
1.4.12.12 - FCF Calc Toggle
The Bijvoet analysis is by default based on structure factors that are calculated from the data
in the CIF. Alternatively, this analysis can be based on the calculated data in the .fcf. The
latter analysis is only meaningful when the .fcf is produced without BASF/TWIN
instructions.
1.4.12.13 - TIFF/PNG Toggle
TIFF/PNG style graphics output toggle for the RASTER3D option.
1.4.12.14 -Reflection Listing Toggle
The default setting (No reflection Listing) may be changed with this toggle.
1.4.12.15 - DEBUG Toggle
Debug Output Toggle
1.4.12.16 - Window Size
Window size setting. Preset Fractions 0.25, 0.50, 0.75 1.00. Alternatively: keyboard
instruction 'SET WINDOW fraction'. E.g.
SET WINDOW 0.9
1.4.12.19 – Portrait Toggle
The drawings are in PORTRAIT mode when ON.
1.4.12.20 - EPS HPGL
Change default setting of the type of graphics output to be generated on the Meta-file for
subsequent PLOT instructions in PLUTON, ORTEP etc.
Available types:
- EPS - Encapsulated PostScript
- HPGL - HP-GL code
The corresponding keyboard instructions are:
SET META PS and
SET META HPGL.
1.4.12.21 - AUTO-PLOT Toggle
New Plot on new instruction (on/off) toggle. This option may be useful to avoid CPU &
I/O-overhead in certain circumstances.
1.4.12.22 - X-LineWidth
Toggle for (re)setting the minimum line width for X-Window Graphics Display. This feature
may be useful depending on the default X-server line width.
1.4.12.23 - Reverse B&W-Toggle
Reverse Black & White Toggle for X-Window display background. Alternatively, the
instruction
SET REVERSE, can be given via the keyboard or included in the structural
parameter input file (
spf etc).
1.4.12.24 - BROWSER Toggle
When active (= RED) clicking with the right mouse will bring up HELP for the menu-item
clicked on. Help info is sent to a running browser session or to one invoked by PLATON for
that purpose. When OFF right button clicks are ignored.
1.4.12.25 - PLUTON & END Button
Clicking on
PLUTON will generate a PLUTON style plot in the current orientation.
Clicking on
END skips to the next entry and terminates the calculations for the last entry on
the input file.
1.4.13 – Newman, Ring and Plane Loops
1.4.13.17 – Cremer & Pople Toggle
With the NextRing option it is possible to loop through the list of pre-determined rings in
the structure at hand. Given one of those rings, clicking on this toggle will display the result
of the associated puckering analysis, including the Cremer&Pople analysis.
1.4.13.18 - ADP-PLOT
Clicking on
ADP-PLOT will generate an ORTEP style plot in the current orientation for the ring or
plane selected with
NextRing or
NextPlane from the pre-determined rings and
planes in the
structure at hand.
1.4.13.19 – Display Next Set of Newman Plots
This instruction loops through the pre-determined list of Newman Plots.
1.4.13.20 – Display Next Ring
This instruction loops through the list of pre-determined rings in the structure at hand. The structure
is shown projected on the ring plane.
