This page contains a brief history of MacMolPlt. In general I
recomend that you always upgrade to the current version. I fix bugs
in almost every release as well as adding new features. Thus if you
find a bug or have a feature request please make sure you have the
current release before reporting it.
- Added support for H and I basis functions.
- Fixed a crash under windows related to prototype selection with a single atom.
- Fixed issue on OSX preventing quit from the dock icon from working.
- Fixed a couple of cases where a 2D surface was not updated appropriately.
- New splash screen - guess the orbital!
- Fixed a seg fault when reading a single mode in a molplt file.
- Fixed a bug related to fragement parsing.
- Fixed a problem when deuterium was encountered. There is still
not proper support for isotopes, but MacMolPlt should behave
normally if they are encountered.
- Modified MCSCF natural orbital parser for a recent change to GAMESS.
- Added recent GAMESS coupled-cluster methods.
- Added a parser for EOM-CC natural orbitals.
- Added a parser for CAS-SCF diabatic molecular orbitals.
- Cleaned up some potential 64 bit issues.
- Annotations menu is now properly enabled.
- When editing internal coordinates the system is transformed to the
principle orientation automatically after each edit.
- New parser for GAMESS GlobOp run type. Only the accepted, final
geometries, energies and orbitals are read in.
- Append Frames now allows multiple file selection.
- Skipping points now works with IRC and TRJ files.
- Parsing files larger than 2GB on 32 bit systems now should work.
- Parsing is fixed for numerical optimizations and parsing speed is
improved for large gamess output files.
- Fixed a bug in parsing frequency values from MolPlt files.
- Fixed layout problem in pattern chooser and some preference layout issues.
- Fixed bug in the display of the planes in for the Dnd point group.
- Updated DFT functional list and added parsing for GAMESS input and log files.
- Makefile builds now default to using the system provided GLEW library.
- 1D surface export is now functional.
- Fixed a bug in computing UHF densities.
- Fixed bug such that MP2 IRCs read the first energy consistently.
- Fixed parsing of built in EFPs from trajectory files.
- Implemented a basic FMO input generation in the input builder.
- When printing or exporting hi-res images the line width for wireframe 3D
surfaces is now scaled up as well.
- Added parsing for TD-DFT natural orbitals.
- Added parsing of FMO coordinates from input files
- Fixed bug allowing analytic hessian selection with semi-emperical
- Fixed bug where clicking on a surface would not cause rotation.
- Fixed Windows specific bug saving large CML files.
- Speeded up parsing and bond scanning for large numbers of atoms.
- Added preference (under 3D Options) to disable the auto rotation feature.
- Added EFP/EFP2 parsing for GAMESS trajectory (.trj) files. EFP2 fragments must already be present in the builder.
- Several enhancements have been made to the display code. Options have
been added to the 3D Pane of the prefernces for smooth shading with and
- Added rudimentary support for Mopac files.
- Added option to toggle visibility of ab initio, MM, and EFP atoms.
- Improved support for Model Core Potentials.
- Added a hook in the input builder for the new GAMESSQ program.
- Improved the PDB file parser.
- Fixed bug where windows created with the New command were not visible.
- Added partial support for GAMESS G3MP2 runtype, you will need to manually read the G3MP2 energies from the log file.
- Fixed bug parsing xyz files where the normal mode was skipped.
- Added support for GAMESS HSSEND option.
- Fixed or worked around several bugs in the prerelease wxWidgets 2.9.
- Added a tolerance option in the Determine Point Group dialog. This
dialog will now also cleanup (or symmetrize) the coordinates.
- New option to enforce symmetry as in the molecule builder.
- New option to use quad-buffered OpenGL for stereo display (if your
hardware supports it, and requires wxWidgets 2.9 or later).
- Full support added for EFP2 style effective fragments. You can now
use GAMESS input files to read in the full EFP2 information and
then add the fragment to your prototype library. Subsequently
generated input files will have the full EFP2 information.
- Added a parser for MKL file format.
- Added parsing for UHF natural orbitals.
- Improved initial guess orbital parsing.
- Many bug fixes.
- Added prototypes section to the build pallat. This includes a
set of prebuilt structures (including effective fragments) and the
ability to add your own.
- Reworked the Surfaces window to fix several issues with editing
text and appearance. Surfaces are now selected via a pull-down menu
near the top of the window rather than the list at the bottom.
- Fixed bug with AU units in MolDen files.
- Fixed bug in the internal coordinates view of the coordinates window
where the coordinates where sometimes not editable.
- NEW feature in the Coordinates window allowing the coordinates to
be reordered. (Select one or more coordinates and then choose the
"Change selected atoms order..." menu item.)
- Fixed several bugs related to the 2nd y-axis in the energy plot
and its associated preferences.
- Fixed bug in the computation of UHF densities.
- Improved handling of effective fragments such that EFPs are now
punched out to EFRAG groups.
- Added option (View->Display Style->Show Effective Fragments as
Wire Frame) to show EFP atoms in wireframe mode.
- Added POV-Ray export support.
- New graphical molecule builder.
- New auto-rotation mode (release while dragging to start the system spinning.
- Added a full screen mode.
- Added an aromatic bond type.
- Fixed point group order choice in the input builder
- Fixed several bugs in the 2D and 3D orbital dialogs
- Fixed bug in parsing GAMESS log files containing effective fragments.
- Fixed some bugs in the display of symmetry rotation axis.
- Fixed a long standing bug with creating Linear Least Motion paths using internal coordinates.
- Atom attributes such as selection, SIMOMM, EFP state are now saved/restored.
- Enhanced the flash movie code to add the frame number
- Improved the threading of the surface generation code to run more efficiently on systems with more than 4 processors.
- Added symmetry information. MacMolPlt can now generate symmetry
dependent atoms from GAMESS input files and determine symmetry unique
atoms for export. MacMolPlt can also now rotate to the principle
orientation and show the symmetry operators for many symmetry point
- Updated basis set list with all current choices.
- Added parsing for most of the options MacMolPlt outputs when reading
GAMESS input files.
- New Flash movie export available for all platforms! Useful for creating
cross-platform animations that you can easily embed on web pages.
- Modified the axis display and added labels.
- Fixed bug related to coordinate editing in the coordinates window.
- Fixed bug with improper atom indexing in the rotate to other dialog.
- Fixed bug related to font handling that could cause the text to go missing.
- Fixed several bugs related to saving and restoring state to/from file.
- Correctly update window title after a Save As.
- Correctly (hopefully) handle locales.
- QuickTime movie export support added (Mac OS X only).
- Ability to add and delete bonds with the mouse.
- Fixed the 3D orbital contour value selection.
- Added ability to display basic 2D patterns on the atoms to make them
easier to distinguish in black and white printouts. Note still need
to add a picker so users can select the pattern.
- Several new annotations. These include showing the length between atoms,
showing the angle or the dihedral and simply highliting atoms. You can
add these by selecting an appropriate number of atoms and either using
the annotations menu under the View menu or by right clicking on one
of the selected atoms.
- Several bug fixes including: crash in Offset mode window (Windows),
output file name issue (Windows), Zoom shortcut keys (Windows),
$VEC output (Windows), default subwindow placement (Mac).
- Added flag to invert the color map when colorizing a 3D total electron
surface with the MEP value.
- Added 3D perspective preference.
- Added ability to right click (or control-left click) on a bond to get
information and change bond type.
- New option to measure distance between two atoms. Select two atoms, then
right click on one of them.
- Completed MolDen format file parser with addition of geometry sequences and frequencies
- Tweaked code to give a better default view scaling
- Added code to parse COORD=ZMT and COORD=ZMTMPC style internal
coordinates from GAMESS input files.
- Added option to display a translucent plane for the 2D plotting plane. This is most useful when using a fixed plane.
- More complete support for SIMOMM log files including optimizations and orbitals.
- Hydrogen bonds are now displayed as a dotted line to make them distinct from single bonds.
- Fixed surface export.
- Fixed bug in vec group import.
- Fixed location of DFTTYP in GAMESS input file generation.
- More intuitive atom selection.
- Atom and bond selection now works.
- Initial support for parsing Molden format files. A single geometry with GTOs and MOs are supported.
- double and triple bonds are now distiguishable from single bonds when coloring the bond by atom color.
- Added menus to make selecting the display mode and atom labeling easier. Also added a labeling item to the preferences to select the default mode.
- Changed the GAMESS input file output code to always use unix line feeds.
- Included Raman intensities in the frequency export, if known.
- Changed the "Animate Mode" shortcut to avoid conflicting with the Mac OS X Minimize menu item.
- Fixed several bugs in the input builder and GAMESS input file code.
- Added better packaging for Windows and Linux.
- Added option to label Atoms with atomic symbol and/or serial number.
- Added additional items to the system pane of the input builder, also added code to parse the system group from GAMESS log files.
- Fixed several bugs in the input builder and GAMESS input file code.
- Fixed several bugs when building a unicode build.
- Changed how 3D wireframe surfaces are drawn to work around a bug with OSX on Intel machine (with ATI graphics hardware).
- The GUI interface has been completely rewritten to use the cross
platform wxWidgets toolkit. Thus this is the first release to run on Linux and
- There are many minor additions including a reworked frequencies dialog,
ability to rotate during animations and more.
- One signficant missing feature is the lack of a movie export option.
- Fixed odd Show/Hide menu text problem.
- Fixed PowerPC portion of universal build such that this one will run on Mac OS X 10.2.8 and later.
- Added ability to read the initial guess orbitals if present
- Added CI singles. Handles CITYP and CIS natural orbitals.
- Converted to a CML based save file format. This will be the last version
that will read in the old binary file format. Binary file parsing is
only supported on PowerPC systems.
- Possibly fixed a bug where orbitals would vanish upon rotation with OpenGL active.
- Several bug fixes, including one involving semi-emperical log files.
- Tweaked the lighting under OpenGl. You may need to lower the Fill light brightness if you have saved preferences.
- Fixed problems with the MDL mol file parser with files containing more than 100 atoms.
- Updated to match latest GAMESS output for geometry searches.
- New support for reading and exporting Chemical Markup Language (CML) files.
- New option to create custom file icons when saving to a binary file. You can turn this off in the File Preferences.
- Added DFT and coupled cluster options to the input builder.
- Fix to read in latest fragment format in IRC log files.
- Updated list of GAMESS run types to add recent additions.
- Harmonic freqencies are read from GAMESS VSCF log files.
- 2D surfaces now use the variable line width parameter when using OpenGL to give better visability when printing or producing hi-res images.
- Fixed bug in exporting QuickTime Movies when OpenGL was active.
- Fixed bug in the preferences window where patterns were not updated properly.
- Added option (now the default) to use the common RGB scheme when colorizing a TED surface with MEP values. The old two color intensity scheme is also still an option.
- Fixed bug in QuickTime Movie export that would result in an empty movie.
- CI natural orbitals are now read in when a CI follows an RHF/ROHF/etc caculcation. In that case both the SCF and CI orbitals are available.
- Fixed bug detecting SCFTYP=NONE.
- Substantial change to how orbitals are stored internally to handle a basically arbitrary number of orbital sets for any frame. Thus both RHF and MP2 vectors can now be viewed at once as well as the CI natural orbitals for each eigenstate computed.
- Carbon version reworked to build a mach-o executable and use newer printing APIs. The only noticable change should be that the Carbon version no longer runs on MacOS 9.
- Transparent surfaces now work correctly in OpenGL.
- OpenGL code tuneup to produce much nicer output.
- Fixed bug that could cause a crash reading old binary files.
- Frame count is now always displayed.
- Fixed bug in GAMESS log file append code.
- SIMOMM log files now read hessians correctly.
- Fixed bug with $VEC import when there are more than 500 basis functions.
- Added global preference to activate 3D mode by default (under 3D Options prefs. pane).
- Frame number is printed out in Frame info area during frame animations.
- Carbon version now uses unix style line feeds by default when writing a GAMESS input
file. There is a preference in the File prefs pane to change this behavior for all
versions. Unix line feeds should be used for input files to the MacOS X version of
- Fixed a bug parsing log files with only effective fragments and non-water fragements.
- Modified general 2D and 3D surfaces to allow multiplication by an arbitrary value rather than just -1.
- Fixed longstanding bug pasting in binary data from pictures.
- Fixed bug in opening DAT files for MP2 orbitals.
- Updated parser for a change in the format of CI natural orbital printout.
- Fixed a bug where the run title was not screened out of the search for keywords.
- Changed parsing code for Control options in log files (needed for the latest GAMESS version).
- QuickTime export is now enabled in Carbon version.
- Fixed memory managment bug in QuickTime export code.
- Changed the creator type of exported QuickTime movies to the QuickTime Movie player.
- Fixed mode animation bug in carbon version.
Version 5.3.1: (Carbon changes only)
- Fixed bug in clipboard code that prevented Paste from working properly.
- All Open file dialogs should now have an All Files choice.
- Corrected hi-resolution PICT export of OpenGL images.
- New Carbon version to run native on MacOS X (Many, many changes in code to facilitate this
- Added ability to read UHF natural orbitals.
- Added ability to read Oriented Localized Molecular Orbitals from GAMESS log files.
- Updated DRC parsing code to read in DRC output from GAMESS versions post Nov. 2001.
- Fixed bug with UHF occupation numbers (effected UHF based MEPs, and TED's).
- Fixed bug which could cause a crash when opening log files.
- Fixed problem normalizing basis functions from August 2000 and
later GAMESS files. WARNING version 5.2.4 and 5.2.5 did not
correctly normalize basis functions from the latest GAMESS
- Fixed problem reading incomplete sets of UHF orbitals
- Fixed problem with MP code so that MacMolPlt will once again
use all available CPUs during long calculations.
- Updated file parser for the change in the GAMESS log file
basis set format in August 2000 and later versions of GAMESS.
- File parsing code was updated to correctly read in MCSCF
orbitals from July 200 and later versions of GAMESS
- Fixed bug which caused unnecessary grid updates for Orbitals
- Trapped out of memory errors better.
- Bug fixed: Color picker position is now correct for Gen2D and
- Bug fixed: 3D surfaces will not activate QuickDraw 3D if it is
- Bug fixed: MacOS 9.0.4 introduced a problem with the MP
library so I have disabled it. This will prevent problems when
- Updated input parser for a change in the GAMESS log file
output introduced in June 2000.
- Fixed bug preventing QuickTime Movie exports from working with
a frame animation.
- Patched the Gaussian log file coordinate format to accept the
extra 'atomic type' field added by G98.
- Added ability to copy, export and print QD3D transparent
surfaces (see note for restrictions).
- Added option to view Atomic
Orbital Surfaces as spherical harmonics rather than cartesian
- Fixed several bugs some cosemetic, some not.
- Added options to automatically determine the bond order for
bonds and guess at hydrogen bonds. Both option can be turned in
the Preferences:File preferences and in the Set Bonds dialogs.
- Added option to animate a normal mode in an
XYZ file export.
- Fixed bug which caused normal modes to be improperly mass
weighted when read in from GAMESS log files.
- Added input/export support for the
MDL MolFile format. (basic
- Basis set menu in the
input builder now
indicates which basis sets are available for the current molecule.
- New Frequencies
window which plots a line graph of the infrared intensity for
- Added option to export frequencies (and the corresponding
- New options in the energy plot include the ability to plot the
rms or maximum gradient, a bond length or bond angle along with
the usual energies.
- Added option to use internal coodinates when generating a LLM
- Log files with MP2 gradients now prompt to read the vectors
from the dat file such that MP2 total densities and MEP maps are
- GVB GI (geminal pair) orbitals are now read in from log files
- The state of QuickDraw 3D is now saved with binary files
- Updating a 3D surface will now automatically activate
- Many bug fixes and feature refinements including:
- Fixed several bugs related to creating density differences.
One result is that all grid parameters are now reported in
Angstroms. Previous saved surfaces and exported grids will need
to be changed.
- The export code now reports more errors instead of just
ignoring them. In addition exporting hi-res QD3D PICTS requires
much less system memory.
- Open and Save dialogs are now compatible with the new MacOS
8.5 file navigation library
- Optimizations now default to the final geometry
- Navigation services code fixed to work with Mac OS 8.5
- Updated parsing code for the new Ames Lab determinate CI (used
by default in FORS MCSCF).
- Modified 3D contouring code such that the minimum number of
vertices are stored. The result is lower memory requirements and
calculating surface MEP values is up to 6 times faster.
- Added option to smooth 3D surfaces. Its not perfect, but it is
- Systems with an odd number of electrons are now defaulted to
ROHF and Multiplicity=2.
- Fixed the parsing code for UHF orbitals.
- Fixed bug which could cause the negative portion of orbitals
to disappear when viewing 3D orbitals.
- Added option to include the energy plot in exported Quicktime
Movies of frame animations
- Energy plots created from log files containing MP2 energies
now default to displaying MP2 energies
- Fixed a couple of file parsing bugs
- Added an export button for General 2D and 3D surfaces
- Creator of exported surface files is now BBEdit since
MacMolPlt does not directly open them.
- Fixed bug in reading optimizations in the new GAMESS format
- Fixed bug saving/reading binary surfaces
- New Display preferences section including new options to:
- Display model in wireframe mode
- Color bonds according to the atom color at each end
- Outline bonds in black (applies to standard 2D mode only)
- New opyions in the print dialog to:
- Print a black frame around display.
- Center the print out on the page.
- Scale the display to use the maximum amount of the page
(without changing the aspect ratio of the display).
- Fixed bug in General surface (2D and 3D) code affecting
- Fixed recently introduced bug which prevented MCSCF orbitals
from being parsed.
- Consolidated several routines related to Surfaces resulting in
a smaller executable and several bug fixes.
- The Export button is now properly enabled for 2D surfaces.
- 2D surfaces now properly update when toggling the Use Screen
- Z-Matrix calculator window list should now update properly
when windows are opened and closed.
- Fixed point group order and # F functions popups in the input
- Fixed problem with some filenames in the menus and added a #
to Untitled windows
- Fixed a bug which could produce incorrect MEP values
- Fixed several interface bugs in the MEP surfaces
- Fix problem where 2D surfaces where being recalculated more
often than necessary
- Enabled Select All for Coords and Bonds windows
- GAMESS log files
containing effective fragments now are read in correctly (to view
frequencies involving fragments you will have to update your
GAMESS version to one out very soon)
- Simple Protein Data Bank
(pdb) file parser to read pdb files
- New Manual window parameter adjustment window allows you to
manually set window size, scaling, center, and rotation angles.
- The angle information which is optionally printed while
rotating now prints the Eulerian angles.
- Bugs Fixed:
- fixed problem reading single frequencies in .mol files
- fixed problem with saving frequencies and internal
- fixed a bug with copy and pasting binary data
- fixed several bugs in the calculation and display of
internal coordinates in the Coords Window.
- Added several new export file types including:
- JPEG image (for use
on WWW pages etc)
movies of normal mode animations or frame animations (also
for WWW etc)
- hi-res PICT for
ease of including hi-res QuickDraw 3D images into other apps.
- Added ability to apply a surface across all frames of a file.
Thus you can create animations of orbitals and total electron
densities. To along with this ability the log file parsing code
now reads orbitals for all frames in a log file, if present.
- Added ability to import a $Vec group from a
GAMESS .DAT file.
- Setting Guess=MOREAD now punchs out the current orbitals to a
- Changing the reference orientation of a molecule (such using
the minimize frame movements, or by clicking the Stick Coordinates
button in the Coords Win) now updates any orbitals for the new
orientation (3D surfaces must be recalculated though).
- Added option to Hide hydrogen atom labels.
- Added optimization options (Stat. Point) to the input builder
- Added option to plot the
as dashed lines
- Corrected System version check to function properly with
System 8 and beyond.
- Added hessian options to the input builder
- Updated the input builder for the changes in CI run types and
- Few minor bug fixes
- Added ability to
export 2D and 3D
surface grid data.
- Added general
2D and 3D
surface types which read in data in the 2D and 3D export format.
- Added ability to read XMol
style XYZ format files.
- Fixed a few bugs...
- Several bug fixes including:
- A problem opening certain binary files from previous
version of MacMolPlt.
- Surfaces are now correctly saved to the binary file, any
surfaces saved previously should be considered corrupt and will
not be read in.
- Several minor bugs fixs or feature tweaks
- Substantial redesign of the entire application.
- New - Each file has its own preferences
- New - Total electron density surfaces
- New - Ability to view multiple surfaces simutaneously
- New - Z-Matrix style internal coordinates
- Fixed crash which occurred when attempting to view AO's
- Fixed hang which occured when an improper text file was opened
(like a GAMESS input file)
- Fixed bug which prevented orbitals from being read in from a
numerical hessian log file
- Fixed bug in 68K slider (so no more special versions)
- New Normal mode offset dialog
- Added hammer button in coordinate window
- Significant internal changes to the log/irc code such that it
should be more robust and uses much less memory
- Added 3DMF file export.
- Improved coordinate pasting.
- Fixed Copy bug introduced in the last version preventing
pasting back in to a new window.
- Fixed a couple of bugs related to parsing MO's (one was with
the narrow terminal option)
- Reworked my print loop such that you should get the maximum
possible output quality on any printer whether QuickDraw 3D is
enabled or not.
- Changed orbital selection dialog and added orbital options
dialog with several new options for 2D contours.
- New Set Plane dialog to easily choose orbital plotting planes
- Fixed bug in the input generator when using MP2
- Fixed memory related bug in 2D MO code
- New 2D Orbital contour maps (on any Macintosh)
- Fixed End Of Line bug in punching input files
- Fixed memory leak in when viewing MO's
- Improved the MO parsing code; All wavefunction types except CI
- Fixed a bug which caused a crash when opening a binary file
with saved MO's
- Fixed a bug which caused IRC structure information to be
skipped in log files.
- IO with binary files now uses a file independent buffer size.
- New GAMESS input file generator
- New 3D MO display using QD3D
- Many bug fixes
- Added QuickDraw 3D preferences for bond width, atom quality,
- Greatly reduced the memory used by QD3D for large molecules
- Fixed bug in Energy Plot window during animation
- Fixed a couple of small memory leaks
- Completely new integrated preferences dialog (with lots of
- New preferences file format
- Fix a bug in normal mode animation (animation didn't work
properly in 2.2)
- Several small changes
- Compiled with CW 1.3 (PPC version will run better on 603 and
- Added ability to translate molecules in main display window
(hold down command key while rotating)
- Automatically center molecules when pasted or read in from a
- Added option to minimize changes between frames. Thus
translations and rotations are removed, very useful for splicing
separate IRC's together or for looking a G92 optimizations
- QuickDraw 3D support (only on PowerMacintosh's with the QD3D
- Fixed a couple of bugs related to reading Frequencies from log
files and mixed frequencies and irc frames
- Added the ability to build molecules by hand (in the
- Added a Z-matrix calculator
- Added an option to export to a text file with a GAMESS $DATA
- improved IRC input for "negative" IRC values
- Made related windows "stick" together when switching between
files (This should make it easier to give presentations)
- Added balloon help for menus and some dialogs
- Several bug fixes mainly related to opening large files
without sufficient memory
Version 2.0: (Many changes thus the change in the major version
- MacMolPlt can now read GAMESS log and IRC (meaning IRC and
- Link together multiple log and IRC files to create one movie
- Read frequencies directly from log files
- Change displayed frequency from the keyboard
- Optional information bar (frame #, energy, frequency)
- Create simple energy plots for any set of geometry points
- Changed to Metrowerks CodeWarrior (1.2.1) compilers (from
Apple's MPW compilers)
- Pasting coordinates now works for the following three formats:
- GAMESS Label x y z
- GAMESS Label (atomic #) x y z
- G92 (atom #) (atomic #) x y z
- You may use coordinates in either Bohrs or Angstroms, but
once in the program you should convert the units to Angstroms
using the new options under the Molecule menu especially if you
wish to use the bonding features.
- New option to prevent H-H bonds when using the auto-bond or
the radius bonding methods.
- New ability to add or delete one bond at a time.
- New special "atom" type for displaying Dipoles (see below for
- Several Bug fixes mainly involving reading MolPlt files.
- Added a save option for saving to a binary file for future
- Smaller Application memory partition (see Memory Use below).
- Added Display of coordinates.
- Added ability to generate bonds (from a radius or "normal"
- Added ability to paste cartesian coordinates to a new window
from GAMESS or Gaussian files.