ORTEP-3 for Windows
Modifications to ORTEP-3 for Windows
15-09-14 Version 2014.1
Fixed major bug in calculating adp's for symmetry expansion
16-08-13 Version 2013.1
Minor bug fixes, including removal of automatic search
for plugins, which continues to cause problems on some
18-10-08 Version 2.02
(a) Mouse labels during labelling are now visible regardless
of the screen colour.
05-04-08 Version 2.0
(a) complete rewrite of the Ortep GUI (though layout remains
similar to previous versions).
(b) new features include mouse-dragging viewpoint, more text
output in Console Window, auto search for H-bonds, improved
POV-Ray interface, and numerous bug fixes reported over the
years. Full details are given in manual - please read !
03-01-05 Version 1.08
(a) Some minor bug fixes, especially involving PART instructions
in SHELX files.
(b) Raster3D has been updated in WinGX and some modifications
to the Raster3D interface have been required. It is now
possible to launch the Raster3D program from Ortep for
Windows (assuming WinGX is installed).
(c) Some more web interfaces in the Help Menu
(d) When the Ortep Window is resized, the drawing is now
correctly portioned. Part of the main Window is inherently
not scalable, so the text display may be obscured when
(e) The printed diagram should now be correctly proportioned,
regardless of the aspect ratio of the printer and monitor.
19-01-03 Version 1.076.
(a) POV-Ray files now compatible with POV-Ray 3.5
(b) If a CIF is opened with only one data_ block (other than
a global block) then the user is no longer queried. If
more than one usable data_ block is found, a new dialog
box presents a list of all blocks, and allows the user
to choose one. The choice is remembered, so that use of
the Cntrl+R key allows a quick scanning of multi-structure
10-07-02 Version 1.075. A minor update on 1.074 with a few bug fixes
10-02-02 Version 1.074. A minor update on 1.073 with a few bug fixes
(a) bug fix for crash with error message "number too big for
integer conversion". This only seems to affect Windows ME
installations. Add the following line to the ORTEP3.INI
file (best place is at bottom of file):
10-12-01 Version 1.073. A minor update on 1.072 with a few bug fixes
07-05-01 Version 1.072. A minor update on 1.071
(a) another bug fix in routine which reads Fullprof files
(b) another modification to the license reading routine to
alleviate problems with text-alterations by email
07-05-01 Version 1.071. A minor update on 1.07
(a) bug fix in routine which reads Fullprof files
(b) routine which reads the license file has been modified
to alleviate problems with line wrapping.
31-03-01 Version 1.07. New style "plain" and automatic detection
of anisotropic adp's for H/D atoms. Other minor changes
and bug fixes.
05-07-00 Version 1.062. Some bug fixes (FTN95 compilation)
07-05-00 Version 1.061. Bug fix for mouse labelling routines.
03-05-00 New compilation for Wingx v1.63
10-04-00 Minor modification in routine reading GSAS files.
16-03-00 Minor modifications and new CSD-FDAT interface. If the CSD
literature file name.JNL corresponding to name.DAT is present
in the same directory, the literature details are now also
displayed in a window.
10-03-00 Initial release of Version 1.06
29-11-99 Interprets free variables in coordinate or thermal parameter
20-10-99 The current version now detects and corrects for any inversion
of the absolute configuration caused by the bug in ORTEP.
It is possible to overide the stored atomic radii of any
element by adding an entry to the ORTEP3.INI file ,e.g
adding the following entry
will change the radius of carbon from 0.68 (default) to 0.77A
01-10-99 A potentially serious bug which causes ORTEP-3 for Windows
to draw the incorrect absolute configuration has been reported.
This appears to be a bug in ORTEP-III itself and is currently
under investigation. It surfaces for chiral molecules sitting
on 3- or 4-fold axes when the 406 and 506 instructions are used
in conjunction (i.e. Grow Molecule with Best View), The program
now warns the user that the absolute configuration has been
inverted. The easiest work-around when this happens is not to
use Best View but another option (e.d. Standard View)
05-09-99 Minor bug fixes
09-07-99 A bug affecting the POV-Ray interface has been fixed.
02-07-99 The 16-bit version is now frozen and will no longer be
supported or updated.
Minor modifications and bug fixes to 32-bit version.
(a) Superscripted symmetry labels are now shown as such
on screen if the Underscore on Labels menu item is not
(b) linewidth on Print Graphics Screen is now automatically
adjusted to give a solid line regardless of the printer
(c) The inputfile name may be given on the command line
(this overrides all other options). The full path name
should preferably be given.
19-04-99 Version 1.05 released
23-11-98 Minor bug fix
28-10-98 Options to read Rietica(LHPM) and Fullprof format files.
Made compatible with WinGX over networks.
07-10-98 Bug fix for reading CIF files with the 32-bit version
when directories have long file names.
28-09-98 New feature for disordered structures - Select by PART No.
If using a SHELX file, it is now possible to select part of
the structure by inserting PART instructions in appropriate
places. In general the syntax follows that of SHELXL, except
that only 9 different parts are allowed. If there are more
parts, all parts with PART numbers greater than 9 will be
treated as PART 9.
Some minor bug fixes concerning PostScript output are also
22-05-98 Minor bug fix concerning printing colour files.
15-05-98 Option to write Raster3D file. The current view and colour
scheme will be transferred into a file RASTER3D.DAT. This
can be read by the WinGX version of RASTEP and VdWSpheres.
Option to include/exclude atoms using Atom Designator Runs
(see ORTEP-III manual for definitions of ADR's)
15-04-98 Minor bug fixes
09-04-98 Minor bug fixes
24-02-98 A few minor bug fixes, including one which affected the 32-bit
version when reading CIF files.
05-01-98 Release of version 1.04. See hypertext help manual for
details - changes to labelling routines, and superscripting
of symmetry labels in PostScript and HPGL files.
01-10-97 Release of version 1.03. See manual for the changes.
31-07-97 Some minor bug fixes, plus the new features:
Previously the "Exclude Selected Atoms" menu item removed all
symmetry equivalents of the selected atom. The new version will
ONLY remove the selected atom, and leave all the other symmetry
equivalents (if any) in the illustration. There are two new
menu items under the CONTENTS menu. "Exclude Atoms+SYMM" has
the same effect in removing all symmetry equivalents as the
previous "Exclude Selected Atoms". The item "Restore Selected Atoms"
will reverse the effect of the above two instructions ONLY, while
the item "Restore All Non-H Atoms will undo the effect of ALL
exclusions by selected atom or element type. NOTE it is best to
use the Standard View (rather then Best View) when excluding atoms,
The latter method recalculates the view according to the atoms present
in the illustration, and may result in a significant change in the view
point. NOTE also that the "Delete Selected Bonds" menu item will
STILL remove all symmetry equivalents of that bond.
The "full" symmetry label of atoms is now reported in the status
bar for all routines which use mouse selection.
Double clicking on a list box item in the Bond Style, Ellipse
Style and Pen Colours dialog boxes will now result in the
immediate selection of that item (standard Windows behaviour).
30-07-97 32-bit version released. This will run under Windows 95 and
25-07-97 Large memory version now available.
NOTE: This version requires a new WDBOS.386 (dated 23/04/97), which
is included in the ORTEP3.ZIP and ORTEP3L.ZIP files.
22-07-97 Minor bug fixes affecting "sphere" style and deleted atoms, and
PostScript output under VGA colour mode.
NOTE: if the "sphere" style is selected for any atom or
element, then the thermal ellipsoid representation is
no longer available. If, say, octant shading is subsequently
selected for that atom/element, then an octant-shaded sphere
rather than thermal ellipse, will be drawn. This option
therefore allows several extra styles for spherical atoms than
just an outline. The size of the sphere is controlled by the
spherical radius parameter for that atom (in "Set Element Style"
dialog box). If you wish to plot again the true thermal ellipse
for this atom, then select "Reset Default Style". This will,
of course, also undo other changes you have made to the set
style. This "feature" has been present in all previous versions,
of ORTEP3 for Windows, although undocumented.
21-07-97 Bug fix for PostScript output. Several new features:
If the parameter AutoFileNaming in ORTEP3.INI is set to "no",
then a dialog box will appear allowing the user to modify the
name of the files written by the options "Save ORTEP3 file",
"Write PostScript file" and "Write HPGL file".
If mouse-labelling is active, then the "Save ORTEP3 file" option
will now write the labels, so that they are saved with the drawing.
The start-up drawing style (colour or Black&White) may be set
by the parameter InitialPlotStyle in ORTEP3.INI. If it is absent
or set to "colour" or "color" then a colour plot is obtained (this
is the default). If it is set to "B+W", a Black&White plot is
The colour of the atom labels for the PostScript and HPGL files may
now be set by the parameter MouseLabelPen in ORTEP3.INI. By default
this pen is set to 1, i.e. a black label, but it may be set to any of
the pens 2-10. The exact colour will depend on your own setting of
the pens. This colour is also written to the saved ORTEP3 file (if
mouse-labelling is active).
15-07-97 Minor bug fixes PLUS 2 new features:
A continuous rotation mode is now available (from VIEW menu)
The view is changed by rotation through the standard increment
of 10 degrees by default (modify in main program Window).
Initial rotation direction is +ve X direction
The following keys have special actions:
Up arrow -ve X rotation
Down arrow +ve X rotation
Left arrow -ve Y rotation
Right arrow +ve Y rotation
Page Up +ve Z rotation
Page Down -ve Z rotation
Continuous rotation is stopped either by hitting any other
key (except some control keys) or by depressing any mouse
button for several seconds (when the mouse is in the drawing
If the program is not busy doing anything else, then by clicking
(left or right mouse button) on an atom the label will be
displayed in the status bar. This is useful in complex structures
where the default auto-labelling is not clear.
10-07-97 Beta version 1.02
A larger range of colours are now available for the screen
display, and for hardcopy output. RGB colour definitions are
given in the file RGBCOLS.DEF, which may contain up to 200
colour definitions. Nine pen colours (plus black/white) may be
displayed at any time. There is also a new option of GREY for
the background colour. See manual for details.
The size of the labels drawn in the mouse labelling routine
may now be modified using the Ortep Parameter MouseLabelTextScale.
This parameter will also affect any text (e.g. titles), but it
will be overridden if a graphics font is selected.
30-06-97 The program has two new options under the VIEW menu,
Select Normal Plane and Select Edge Plane. Both these options
require the user to select with the mouse THREE non-colinear
atoms to form a plane which is either placed in the plane of
the screen (paper) or is viewed edge-on. The X-direction
(horizontal, left to right) is defined by the vector atom1-
atom2. The third atom3 will lie in the XY plane (screen/paper
plane) in the +ve Y-direction (upwards). The ORTEP algorithm
for setting this plane view seems quite stable. Even atoms
which are virtually co-linear, e.g. with a 179.5deg angle, do
not cause the program to crash, though the view direction may
not be that expected!
16-05-97 Minor modification. The program will now cope with all the
new instructions in SHELXL97.
08-05-97 Minor bug fix:
(i) Two new ORTEP parameters replace PlotLineWidth. These are
PlotLineWidthA4 - for A4 plots
PlotLineWidthDJS - for direct journal size (DJS) plots
These may be adjusted individually. The default DJS linewith
of 10 gives a good solid line on my LaserJet 4ML. Point sizes
of 16-18 with bold font are recommended for DJS plots, and
11-12 (standard font) for A4 plots.
22-04-97 Two modifications following a user suggestion:
(a) Non-positive definite anisotropic thermal parameters are
now trapped before going to ORTEP. A message is issued so that
the offending atoms may be identified, and their thermal
parameters are set to the default isotropic value U = 0.03 A2
(b) It is now possible to specify the limits of the box of
enclosure for the user defined unit-cell plots. Any values
between -9.0 and +9.0 for any axis may be set. Default values
are 0.0 to 1.0 for all axes (as before). In addition, it
is also possible to specify the origin of the drawn unit-cell
outline. The unit-cell is drawn between the lattice points
ORIGIN and ORIGIN+(1,1,1). Shifts between -4 and +3 may be
specified for all axes. Default origin is at (0,0,0).
14-04-97 Minor bug fixes :
(i) for SHELX76 style SFAC cards. NOTE that the first field
on the SFAC card MUST be the chemical element symbol (this is
optional in SHELX76 and SHELXS).
(ii) for CIF's which contain no thermal parameter information.
07-04-97 Bug fix in routine which writes out ORTEP instruction files.
Two other small changes:
1. Most menu items are now explicitly bypassed if an ORTEP
instruction file is read with the option to interpret directly.
2. The labels array is now NOT cleared every time that the
Set Mouse Labels menu item is selected. This means that the
positions of specific labels may be adjusted several times
without losing information on the other label positions.
29-03-97 Beta version 1.01. Two new input file formats are available:
Sybyl MOL and XYZ Angstrom Cartesian coordinates.
See manual for details.
26-03-97 Following a users suggestion, when an ORTEP-II or -III
file is read, it is now possible to extract the coordinate
information and use the GUI fully. There are a number of
restrictions which apply when doing this:
1. Helix-screw operators not allowed.
2. Type 3 positional parameters not allowed.
3. Type 2 & 3 temperature factors not allowed.
4. Atom parameters MUST be included in ORTEP file.
5. Atom names MUST use element type as first
one or two characters, followed by any non-
alphabetic character. Blank atom names or
other illegal names are ignored.
If the ORTEP file is read in this fashion, then all
the drawing instructions are ignored. It is still possible
to interpret the ORTEP file directly, as before.
14-03-97 Following a users suggestion, it is now possible to
suppress the drawing of the unit cell outline. This
can be done with the Unit Cell Contents - User Define
10-03-97 Minor modifications and bug fixes. In routines which use
mouse selection, it is now possible to confirm a selection
by a right button click (as well as the OK button). This is
particularly useful in the mouse labelling routine. The unit
cell packing routine has been slightly modified so that atoms
at the origin are now drawn properly.
03-03-97 Minor modifications and bug fixes, in particular one for
the Grow Molecule-User Define menu option.
12-02-97 Minor modifications/bug fixes
07-02-97 Beta version 1.0 released