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molby/Molby.git
2014-03-14
toshinagata1964
Ruby: Kernel#fw (formula weight) is implemented.
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2014-03-14
toshinagata1964
Atomic weights are handled as floats instead of doubles...
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2014-03-14
toshinagata1964
Clean up crystal.rb (remove debug code etc.)
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2014-03-13
toshinagata1964
Best-fit plane dialog is slightly modified
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2014-03-13
toshinagata1964
Exporting ORTEP drawing to TIFF is supported
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2014-03-13
toshinagata1964
Makefile is updated so that MSW version is properly...
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2014-03-13
toshinagata1964
Copyright description in the About dialog is updated.
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2014-03-12
toshinagata1964
Draw ORTEP dialog: export to eps and png are implemented.
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2014-03-12
toshinagata1964
Show ORTEP dialog is being implemented (continued,...
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2014-03-12
toshinagata1964
Bitmap drawing is implemented in Molby::Dialog (experim...
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2014-03-11
toshinagata1964
Show ORTEP dialog is being implemented (not yet complete)
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2014-03-11
toshinagata1964
MyListCtrl now allows use of popup menus including...
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2014-03-11
toshinagata1964
Ruby Dialog was causing crash when Dialog#listen was...
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2014-03-11
toshinagata1964
The text edit in MyListCtrl seems weird. Hopefully...
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2014-03-11
toshinagata1964
Auto resizing of Ruby Dialog is sometimes strange....
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2014-03-10
toshinagata1964
'show ortep' command is being implemented (not complete...
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2014-03-10
toshinagata1964
ORTEP3 is modified so that it does not require input...
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2014-03-10
toshinagata1964
Ruby Dialog: behavior of the close button is improved...
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2014-03-10
toshinagata1964
Ruby Dialog: behavior of the close button is improved...
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2014-03-05
toshinagata1964
ORTEP3 is included in the source tree (with modification)
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2014-03-05
toshinagata1964
In 'Guess UFF Parameters' dialog, the button name is...
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2014-03-04
toshinagata1964
Build on MinGW/Windows now succeeds
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2014-03-01
toshinagata1964
Create packing diagram can be invoked only if unit...
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2014-03-01
toshinagata1964
Create packing diagram is improved so that the expansio...
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2014-02-27
toshinagata1964
Create crystal packing is implemented
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2014-02-27
toshinagata1964
expand_by_symmetry was causing strange bonds when expan...
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2014-02-16
toshinagata1964
'Create MO Cube' does not work when the molecule has...
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2014-02-16
toshinagata1964
'Define Unit Cell' dialog is modified. It now allows...
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2014-02-16
toshinagata1964
$stdout.flush and $stderr.flush are implemented; nothin...
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2014-02-16
toshinagata1964
'proc' is replaced with 'lambda' for creating a Proc...
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2014-02-16
toshinagata1964
IntGroup#index is implemented
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2014-02-16
toshinagata1964
Complete by symmetry is implemented
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2014-02-16
toshinagata1964
Menu item ID must be positive in wxCocoa
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2014-02-15
toshinagata1964
Ruby: IntGroup#inspect caused crash when the result...
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2014-02-15
toshinagata1964
Ruby: Molecule#expand_by_symmetry is modified so that...
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2014-02-04
toshinagata1964
Mac: the ruby console does not work well when the Input...
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2014-02-04
toshinagata1964
Behavior of Ruby Console is improved.
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2014-02-03
toshinagata1964
Embed ruby 2.0 instead of 1.8.7
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2014-01-30
toshinagata1964
The document of Molecule#find_close_atoms is slightly...
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2014-01-30
toshinagata1964
Ruby: Molecule#find_close_atoms is modified so that...
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2014-01-15
toshinagata1964
Cleanup Makefiles. Molby_command (on Mac) build target...
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2014-01-14
toshinagata1964
Change GUI toolkit from wxWidgets 2.8.9 to wxWidgets...
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2013-11-19
toshinagata1964
Big change in GUI appearance on MSW; the MDI interface...
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2013-11-19
toshinagata1964
Documents for mopac6 and nbo3.0 are included in the...
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2013-11-16
toshinagata1964
Best fit planes dialog is modified again; the dialog...
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2013-11-16
toshinagata1964
Bond/Angle with Sigma dialog is overhauled (now working).
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2013-11-15
toshinagata1964
Bond/Angle with Sigma dialog is being overhauled. ...
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2013-11-15
toshinagata1964
Best-fit plane dialog is now modeless, which allows...
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2013-11-15
toshinagata1964
Minimizing structure including pi-anchor atoms was...
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2013-11-14
toshinagata1964
Handling of pi-anchor atoms is slightly modified
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2013-11-13
toshinagata1964
In cif import, the parentheses in the atom names will...
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2013-11-13
toshinagata1964
Guess UFF Parameters Dialog is updated
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2013-11-13
toshinagata1964
Input files were not recognized when the end-of-line...
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2013-11-09
toshinagata1964
'Create MOPAC input' is implemented
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2013-11-01
toshinagata1964
MOPAC 6.06 is included in the binary
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2013-11-01
toshinagata1964
Kernel#call_subprocess and Molecule#call_subprocess_asy...
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2013-11-01
toshinagata1964
Kernel#call_subprocess and Molecule#call_subprocess_asy...
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2013-10-21
toshinagata1964
RubyDialogCallback_drawEllipse is modified so as to...
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2013-10-21
toshinagata1964
The ellipse drawn by draw_ellipse was out of position...
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2013-10-21
toshinagata1964
cyclohexane-twist-boat.mbsf is added to the repository
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2013-10-20
toshinagata1964
Graphic drawing is implemented in Ruby Dialog (on_paint...
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2013-10-20
toshinagata1964
The built-in structures of cycloalkanes are updated
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2013-10-16
toshinagata1964
'Guess UFF Parameters' dialog is further improved ...
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2013-10-14
toshinagata1964
Guessed dihedral force in metallocene systems were...
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2013-10-14
toshinagata1964
Exclusion of non-bonding interaction in pi-metal system...
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2013-10-14
toshinagata1964
Undo after md_arena.run(0) was not working. Fixed.
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2013-10-14
toshinagata1964
angle and dihedral settings in 'Guess UFF Parameters...
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2013-10-14
toshinagata1964
Guess of metal-pi bond parameter is implemented (angle...
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2013-10-14
toshinagata1964
The document for the MD parameter description was incor...
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2013-10-11
toshinagata1964
Guess UFF parameters dialog is improved.
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2013-10-11
toshinagata1964
Documents are updated to include new Ruby methods.
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2013-09-27
toshinagata1964
Some missing functions in cmdtool_stubs.c are implemented.
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2013-09-27
toshinagata1964
Ruby dialog capabilities are added: the items can now...
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2013-09-25
toshinagata1964
Ruby dialog: allow changing font in static text
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2013-09-21
toshinagata1964
Ruby: IntGroup#== is modified so that it returns false...
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2013-08-27
toshinagata1964
'Guess UFF Parameters' dialog is introduced. Not workin...
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2013-08-27
toshinagata1964
Vdw and Vdw-pair parameters can now have atom indices...
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2013-08-10
toshinagata1964
Implement load/save/set/get of bond order information.
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2013-08-10
toshinagata1964
Message handling on Molby::Dialog is improved (occasion...
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2013-08-10
toshinagata1964
Antechamber dialog can now accept an extra argument...
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2013-08-10
toshinagata1964
Molecule#fragments is implemented. Molecule#fragments...
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2013-08-10
toshinagata1964
Table (ListCtrl) support in Molby::Dialog is improved.
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2013-08-10
toshinagata1964
ParameterRef#eps14 wrongly returned eps instead of...
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2013-08-06
toshinagata1964
Ruby Dialog: implement popup menu for table cells
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2013-08-05
toshinagata1964
Ruby: IntGroup#==, IntGroup#each_range are implemented
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2013-08-05
toshinagata1964
Event handling of the Ruby dialog is improved.
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2013-08-02
toshinagata1964
Popup menu on the list control is implemented (also...
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2013-08-02
toshinagata1964
Desciptions of UFF atom types are included.
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2013-08-02
toshinagata1964
On calling antechamber, atom names are modified so...
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2013-08-01
toshinagata1964
Resize of the Ruby Dialog is improved (still experiment...
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2013-07-26
toshinagata1964
Manual resizing of Ruby Dialog is implemented (still...
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2013-07-25
toshinagata1964
The Ruby Dialog can now be set as resizable. (Automatic...
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2013-07-25
toshinagata1964
'Table' (aka. 'List') control is implemented in Molby...
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2013-07-25
toshinagata1964
The 'Create Pi Anchor' menu command now excludes hydrog...
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2013-07-24
toshinagata1964
After creation of a pi anchor, only the newly created...
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2013-06-29
toshinagata1964
A progress indicator (and stop button) for subprocesses...
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2013-06-29
toshinagata1964
Ruby: Molecule#call_subprocess_async and Kernel#backquo...
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2013-06-17
toshinagata1964
During GAMESS optimization, avoid displaying the same...
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2013-06-17
toshinagata1964
When antechamber is successfully run, existing improper...
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2013-06-17
toshinagata1964
Molecule#remove_improper is modified so that it can...
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