CrystalMaker 8.1.0
Released: 9 May 2008
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Live rotation link with SingleCrystal
CrystalMaker and SingleCrystal can now be
linked, so that rotating a structure in
CrystalMaker causes the corresponding
diffraction pattern to rotate in SingleCrystal
(and vice versa).
To initiate the live link, enable
CrystalMaker's Transform >
Diffraction Pattern > Live Rotation option,
then simulate a diffraction pattern
directly from CrystalMaker, using the
Transform > Diffraction Pattern > Single Crystal
command. Your current structure is now
linked with a new window in SingleCrystal.
To stop the live link, simply uncheck
the Live Rotation menu command.
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Porosity Calculation
The amount of free space in a crystal can
now be calculated, thanks to the new
Transform > Calculate Porosity command.
Note: This command uses the currently-set
sphere radii for its calculation. Users may
wish to switch to Van-der-Waals radii for
the most appropriate results.
-
New "Fit Plane Through Points" algorithm
A new, two-stage algorithm is now used for
fitting a lattice plane to a set of selected
atoms. The algorithm uses a more-accurate
starting model, with a subsequent least-squares
refinement process, resulting in more
precise and reproducible results, that are
largely independent of the starting
orientation.
-
Molfile and SDfile import
Elsevier-MDL "Molfile" and "SDfile" formats
are now auto-detected and loaded by
CrystalMaker. As with other multi-structure
formats (e.g., PDB and CIF), the individual
structures saved in an SDfile are loaded
into the same window, and represented by
thumbnails in the Views pane.
-
Faster loading of text files
CrystalMaker now uses a two-stage file-type
detection process, resulting in much faster
loading of text files that have recognized
file extensions. This improvement is most
noticeable with larger, multi-structure files,
such as PDB, CIF and SDfile formats.
(CrystalMaker can still auto-detect and
load file formats that do not have file
extensions, or which have non-standard
extensions.)
-
More Flexible Views
Existing CrystalMaker binary files can now
be dragged-and-dropped into the Views pane
of the Overview window. This should facilitate
the building of movies or animations, by
allowing previously-saved files to be easily
added (en masse) to an existing
project.
-
Colour Shortcut Menus
Colour buttons, used for setting the
background colour(s), unit cell and
axial vector colours, surface colour,
lattice plane colour, and so on, now
include popup menus with colour shortcuts.
-
View Direction Menu Button
The window toolbar's View button now has
a popup menu, allowing you to quickly set
the orientation along commonly-used
directions (e.g., a, b, c,
a*, b*, c*, etc.).
-
Live Element Table Switching
A new Live Update checkbox has been added
to the Element Editor window (Edit > Elements),
letting users browse different element
tables (e.g., via the window's popup menu),
and have their structure be immediately
replotted.
-
Lattice Plane Support for Angle & View Direction windows
The orientation of the last-displayed
lattice plane can now be recalled in the
View Direction or Calculate Angle windows.
Both of these windows now feature popup
menus, to the right of the orientation fields,
which include the lattice plane normal.
This new feature streamlines the process
of calculating angles between planes, for
example, the angle between two benzene
rings in a molecular crystal:
-
Choose the Transform > Calculate Angle
command to display the Calculate
Angle window.
-
Select the atoms in one ring, using the
Arrow, Lasso or Polygon tools
-
Choose the Transform > Lattice Plane
> Fit Through Points command.
The best-fit orientation is shown.
-
Locate the popup menu, to the right
of the Direction 1 fields, and
choose: Use Displayed Lattice Plane.
The indices of the current plane
are displayed in the Direction 1
fields, and this direction is set
as a lattice plane normal.
-
Repeat steps b-c for the second
ring.
-
Locate the popup menu, to the right
of the Direction 2 fields, and
choose: Use Displayed Lattice Plane.
The indices of the current plane
are displayed in the Direction 2
fields, and the angle between the
two planes is printed at the bottom
of the window.
-
Miscellaneous Changes. This version
includes a large number of additional changes, the
most-important of which are summarized below:
-
Redesigned Lattice Plane Sheet.
The Lattice Plane sheet (Transform > Lattice Plane > Edit)
has been redesigned. The sheet no longer
has a show checkbox; instead, a new show/hide
item has been added to the Lattice Plane
submenu.
-
Mouse-Wheel Support for Atom and Bond Lists.
The Atom Options and Bond Options lists in
the Model Options window can now be scrolled
using the mouse wheel.
-
Improved Synchronize Command.
The Synchronize command has been extended,
to allow for cases where structures have
different numbers of atom types/styles.
The option to synchronize bond specifications
now works correctly.
-
Chemical MIME Support.
Chemical MIME format descriptors have been
added for PDB, CIF, MOL and MacMolecule
file formats.
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Fixed "Unsorted Structure" Warning.
Some CrystalMaker binary files (including
our Periodic Tables examples) gave spurious
"unsorted structure" warnings when loaded.
Such structures are now correctly processed
and, after re-saving them, can be reloaded
without warnings.
-
Fixed Old-Format Plane/Vector Calculation.
Old-format (CrystalMaker 2-4) binary files
could result in errors when attempting to
convert lattice plane normals to lattice
vectors, or vice versa. This issue has now
been corrected.
-
Improved Drag-and-drop.
Dropped structures are now opened in the
correct window, which is not necessarily
the frontmost Graphics window.
CrystalMaker 8.0.4
Released: 1 April 2008
-
Reveal in Finder command.
It is now possible to locate the source
file for an Overview File thumbnail, and
have this selected in the Finder. Simply
control- or right-click on a File thumbnail,
then choose the new Reveal in Finder command
from the contextual menu. (You can also
use the contextual menu to show the file
path, select the file path submenu, and
have the source file displayed in the
Finder.)
-
Multi-structure Error Recovery.
When loading a multi-structure CIF or PDB
file, the program no longer abandons
import when an error is found; instead the
program attempts to skip the erroneous
data set and moves on to the next set.
-
Faster Zapper!
The Zapper Tool is now much more responsive:
the "pow" sound plays at the same time as
the "zap" animation (which is slightly faster).
-
Improved Update Version.
In order to prevent confusion about
installing the update version, CrystalMaker
will now refuse to run from a disc image.
Instead, it will display an alert instructing users
to copy the application from the disc image
to their hard disc.
-
Miscellaneous Changes.
This version includes a number of minor changes and
bug fixes:
-
A potential memory issue, related to the
repeated use of the Zapper animation sound,
has now been resolved.
-
Clicking and releasing the mouse with the
Lasso tool active no longer results in a
portion of the structure being selected.
(To select a region, users should click and
drag with this tool.)
CrystalMaker 8.0.3
Released: 12 February 2008
-
Enhanced CIF support.
Error values for cell parameters and
fractional coordinates can now be read from
CIF files. These data are used in the
program's error propagation, when
measuring interatomic distances on screen,
via the Transform > List Bonds command, or
in the File > Export > Bond Data command.
-
Easier scaling of Overview thumbnails.
Thumbnails displayed in the Views, History
or Files panes of the Overview window can
now be scaled by holding the command
key down and moving the mouse wheel up or
down (i.e., the same method that is used
for scaling a structure in the Graphics
pane).
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Improved Bond Data Export for Molecules.
The File > Export > Bond Data command now
gives more specific information for
structures in "molecule" mode. Atom
numbers, labels and orthogonal
coordinates are summarised, followed
by the standard listing of bond
distances and angles for each
atom.
-
Miscellaneous Changes.
This version includes a number of minor changes and
bug fixes:
-
The Help
menu has been rearranged, to make the more
commonly-used items easier to find.
-
The licence agreement text has been
reworded to emphasize the restrictions
of certain licence types.
-
A rare issue involving invalid
atom records saved in a CrystalMaker
binary file has been addressed.
CrystalMaker 8.0.2
Released: 24 January 2008
-
Faster Overview Play command.
Rotation of structures via the Play command (Overview
window's Actions
menu) is now much faster. When the Rotate each structure
option is specified, the program now uses your
Rendering > Fast Rotation
Mode or Full
Rendering Mode settings.
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Customizable Spell Checking.
The Check Spelling As You
Type option is now off by default. This
option can be enabled via the Edit > Spelling submenu,
or by using the Notes pane contextual menu. Your
spell checking choice is now saved in the program's
preferences file.
-
Improvements to Overview Log.
Output to the Log is now retained correctly,
even if the Overview Window was initially hidden
when the output was generated.
-
Miscellaneous Changes.
This version includes a number of minor changes and
bug fixes:
-
The Help
menu has been rearranged, to make the more
commonly-used items easier to find.
-
A warning dialog is now shown if a user
attempts to launch the CrystalMaker Update
version without having first installed the
full program.
-
The Change Atom
Type and Duplicate
Selection menu commands are now
disabled when working with a crystal
structure.
-
The Selection >
Atoms > Style submenu now functions
correctly.
CrystalMaker 8.0.1
Released: 11 January 2008
-
Workaround for Tabbing Bug on "Tiger".
We have introduced a workaround for a potential
problem when tabbing in a data browser
(e.g., Edit Crystal, Edit Bonding or
Edit Elements). Changes made to support
tabbing under "Leopard" could occasionally
result in the program crashing under "Tiger".
-
Miscellaneous Changes.
Minor updates have been made to the online
help and Quick Start guide.
CrystalMaker 8.0.0
Released: 7 January 2008
-
New version
This program is a major new version of CrystalMaker,
providing the ability to work rapidly browse
through massive numbers of structures,
make animations, slideshows and movies.
Other key features include editable
thermal ellipsoids, thermal ellipsoid/sphere
override, PDB crystal input and much
more...
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