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.
Version 6.1:
- 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).
Version 6.0:
- 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
Windows.
- 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.
Version 5.6.2:
- 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.
Version 5.6:
- 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.
Version 5.5:
- 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.
Version 5.4.1:
- 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.
Version 5.4:
- 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.
Version 5.3.6:
- 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.
Version 5.3.5:
- 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
GAMESS.
Version 5.3.4:
- 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.
Version 5.3.3:
- 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).
Version 5.3.2:
- 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.
Version 5.3:
- New Carbon version to run native on MacOS X (Many, many changes in code to facilitate this
new version).
- 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).
Version 5.2.7:
- Fixed bug which could cause a crash when opening log files.
Version 5.2.6:
- 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
release.
Version 5.2.5:
- 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.
Version 5.2.4:
- Updated file parser for the change in the GAMESS log file
basis set format in August 2000 and later versions of GAMESS.
Version 5.2.3:
- 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
surfaces.
- Trapped out of memory errors better.
Version 5.2.2:
- Bug fixed: Color picker position is now correct for Gen2D and
Gen3D surfaces.
- Bug fixed: 3D surfaces will not activate QuickDraw 3D if it is
not available.
- Bug fixed: MacOS 9.0.4 introduced a problem with the MP
library so I have disabled it. This will prevent problems when
generating MEPMaps.
- Updated input parser for a change in the GAMESS log file
output introduced in June 2000.
Version 5.2.1:
- Fixed bug preventing QuickTime Movie exports from working with
a frame animation.
Version 5.2:
- 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
gaussians.
Version 5.1.1:
- 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.
Version 5.1:
- 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
structures only)
- 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
each frequency
- Added option to export frequencies (and the corresponding
intensities)
Version 5.0:
- 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
path
- Log files with MP2 gradients now prompt to read the vectors
from the dat file such that MP2 total densities and MEP maps are
now available.
- 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
QuickDraw 3D
- 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
Version 4.8:
- 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
an improvement.
Version 4.7.3:
- 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.
Version 4.7.2:
- 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
Version 4.7.1:
- 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
Version 4.7:
- 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
density differences.
- Fixed recently introduced bug which prevented MCSCF orbitals
from being parsed.
Version 4.6.3:
- 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
Plane feature.
- 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
builder.
- Fixed problem with some filenames in the menus and added a #
to Untitled windows
Version 4.6.2:
Version 4.6.1:
- 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
Version 4.6:
Version 4.5:
Version 4.4:
- 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
coordinate information
- fixed a bug with copy and pasting binary data
- fixed several bugs in the calculation and display of
internal coordinates in the Coords Window.
Version 4.3:
- Added several new export file types including:
- JPEG image (for use
on WWW pages etc)
- QuickTime
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.
Version 4.2:
- 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
$Vec group.
- 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.
Version 4.1.2:
- Added optimization options (Stat. Point) to the input builder
- Added option to plot the
negative contours
as dashed lines
- Corrected System version check to function properly with
System 8 and beyond.
Version 4.1.1:
- Added hessian options to the input builder
- Updated the input builder for the changes in CI run types and
MRMP runs
- Few minor bug fixes
Version 4.1:
- 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...
Version 4.0.2:
- 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.
Version 4.0.1:
- Several minor bugs fixs or feature tweaks
Version 4.0:
- 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
Version 3.2.2:
- Fixed crash which occurred when attempting to view AO's
Version 3.2.1:
- 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)
Version 3.2:
- 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
Version 3.1.4:
- Added 3DMF file export.
- Improved coordinate pasting.
- Fixed Copy bug introduced in the last version preventing
pasting back in to a new window.
Version 3.1.3:
- 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.
Version 3.1.2:
- Changed orbital selection dialog and added orbital options
dialog with several new options for 2D contours.
Version 3.1.1:
- 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
Version 3.1:
- 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
Version 3.0.1:
- Improved the MO parsing code; All wavefunction types except CI
should work.
- 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.
Version 3.0:
- New GAMESS input file generator
- New 3D MO display using QD3D
- Many bug fixes
Version 2.3.1:
- Added QuickDraw 3D preferences for bond width, atom quality,
and lighting
- Greatly reduced the memory used by QD3D for large molecules
Version 2.3:
- Fixed bug in Energy Plot window during animation
- Fixed a couple of small memory leaks
- Completely new integrated preferences dialog (with lots of
balloon help!)
- New preferences file format
Version 2.2.1:
- 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
604 processors)
Version 2.2:
- 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
text file
- 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
library installed)
Version 2.1.1:
- Fixed a couple of bugs related to reading Frequencies from log
files and mixed frequencies and irc frames
Version 2.1:
- Added the ability to build molecules by hand (in the
Coordinates window)
- Added a Z-matrix calculator
- Added an option to export to a text file with a GAMESS $DATA
format
- 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
number)
- MacMolPlt can now read GAMESS log and IRC (meaning IRC and
DRC) files
- 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)
Version 1.2:
- 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
more info)
Version 1.1:
- Several Bug fixes mainly involving reading MolPlt files.
- Added a save option for saving to a binary file for future
reuse.
- Smaller Application memory partition (see Memory Use below).
- Added Display of coordinates.
- Added ability to generate bonds (from a radius or "normal"
bond lengths).
- Added ability to paste cartesian coordinates to a new window
from GAMESS or Gaussian files.