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.

I generally release a new version of MacMolPlt about once a month, on avaerage. Sometimes more often if I find bugs that need to be fixed, sometimes longer if I am adding a significant new feature. I try to follow Apple's guidelines on version numbering, ie a change in the first number indicates a major change in the program (new feature or other major overhaul), a change in the second digit is a less significant change adding new feature(s), a change in the last digit generally just fixes bugs.

• 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:

• Added option to color map MEP values to 3D total electron density isosurfaces (Pretty cool!)
• Fixed Serveral MEP related bugs

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:

• New 2D and 3D Molecular Electrostatic Potentials (MEPMaps) (Required a lot of new code!)
• Updated GAMESS log file parser for the new format in optimizations.
• Several smaller things which I can't seem to remember right now...

Version 4.5:

• New Stereo drawing mode.
• New Density difference capability. (Read the documentation carefully on this one!)
• Fixed up Manual Window font width problems.

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.