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toshinagata1964 [Fri, 21 Mar 2014 03:54:13 +0000 (03:54 +0000)]
Export graphics (and print preview) is now working on Windows. (Compiling OpenGL_extensions.c with optimization was causing problem. I do not know why.)
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@482
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toshinagata1964 [Thu, 20 Mar 2014 08:27:58 +0000 (08:27 +0000)]
Space group table look all right. Export Graphics is implemented; it is working on Mac, but not yet on Windows.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@481
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toshinagata1964 [Wed, 19 Mar 2014 11:46:00 +0000 (11:46 +0000)]
Space group table is being updated (still has problems)
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@480
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toshinagata1964 [Tue, 18 Mar 2014 23:22:23 +0000 (23:22 +0000)]
Unit Cell dialog (seems to be working)
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@479
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toshinagata1964 [Tue, 18 Mar 2014 16:19:16 +0000 (16:19 +0000)]
Unit Cell dialog is being modified. Still not working very well.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@478
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toshinagata1964 [Tue, 18 Mar 2014 09:53:42 +0000 (09:53 +0000)]
Define Symmetry dialog is being implemented (not done yet)
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@477
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toshinagata1964 [Tue, 18 Mar 2014 00:07:03 +0000 (00:07 +0000)]
On MSW, resizing subwindows in Ruby Dialog sometimes did not work. Fixed.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@476
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toshinagata1964 [Mon, 17 Mar 2014 16:26:16 +0000 (16:26 +0000)]
OpenGL extensions are implemented for Windows
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@475
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toshinagata1964 [Mon, 17 Mar 2014 11:48:57 +0000 (11:48 +0000)]
Printing is implemented (still experimental)
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@474
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toshinagata1964 [Mon, 17 Mar 2014 05:18:52 +0000 (05:18 +0000)]
Line/Ball-and-stick/Space-filling modes are implemented
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@473
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toshinagata1964 [Sun, 16 Mar 2014 15:04:43 +0000 (15:04 +0000)]
'Show' menu is renamed to 'View'. 'Show...' menus are now implemented in Ruby.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@472
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toshinagata1964 [Sat, 15 Mar 2014 10:31:07 +0000 (10:31 +0000)]
The source codes are cleaned up
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@471
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toshinagata1964 [Sat, 15 Mar 2014 08:49:14 +0000 (08:49 +0000)]
Menu items are rearranged
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@470
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toshinagata1964 [Sat, 15 Mar 2014 04:43:49 +0000 (04:43 +0000)]
Script menu handling is improved
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@469
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toshinagata1964 [Fri, 14 Mar 2014 10:40:36 +0000 (10:40 +0000)]
Command line version is made buildable again
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@468
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toshinagata1964 [Fri, 14 Mar 2014 10:23:43 +0000 (10:23 +0000)]
The Xcode project settings are modified (to avoid 'different visibility' link errors)
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@467
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toshinagata1964 [Fri, 14 Mar 2014 09:44:49 +0000 (09:44 +0000)]
Ruby: Kernel#fw (formula weight) is implemented.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@466
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toshinagata1964 [Fri, 14 Mar 2014 09:44:18 +0000 (09:44 +0000)]
Atomic weights are handled as floats instead of doubles. Fixed.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@465
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toshinagata1964 [Fri, 14 Mar 2014 01:14:10 +0000 (01:14 +0000)]
Clean up crystal.rb (remove debug code etc.)
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@464
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toshinagata1964 [Thu, 13 Mar 2014 11:18:34 +0000 (11:18 +0000)]
Best-fit plane dialog is slightly modified
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@463
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toshinagata1964 [Thu, 13 Mar 2014 05:56:37 +0000 (05:56 +0000)]
Exporting ORTEP drawing to TIFF is supported
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@462
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toshinagata1964 [Thu, 13 Mar 2014 05:56:06 +0000 (05:56 +0000)]
Makefile is updated so that MSW version is properly built
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@461
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toshinagata1964 [Thu, 13 Mar 2014 05:54:56 +0000 (05:54 +0000)]
Copyright description in the About dialog is updated.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@460
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toshinagata1964 [Wed, 12 Mar 2014 15:53:03 +0000 (15:53 +0000)]
Draw ORTEP dialog: export to eps and png are implemented.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@459
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toshinagata1964 [Wed, 12 Mar 2014 11:26:06 +0000 (11:26 +0000)]
Show ORTEP dialog is being implemented (continued, not yet complete)
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@458
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toshinagata1964 [Wed, 12 Mar 2014 11:25:08 +0000 (11:25 +0000)]
Bitmap drawing is implemented in Molby::Dialog (experimental)
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@457
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toshinagata1964 [Tue, 11 Mar 2014 11:22:52 +0000 (11:22 +0000)]
Show ORTEP dialog is being implemented (not yet complete)
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@456
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toshinagata1964 [Tue, 11 Mar 2014 11:22:25 +0000 (11:22 +0000)]
MyListCtrl now allows use of popup menus including separator items and disabled items
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@455
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toshinagata1964 [Tue, 11 Mar 2014 08:00:14 +0000 (08:00 +0000)]
Ruby Dialog was causing crash when Dialog#listen was used and the document was closed with the dialog still open. Fixed.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@454
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toshinagata1964 [Tue, 11 Mar 2014 07:16:23 +0000 (07:16 +0000)]
The text edit in MyListCtrl seems weird. Hopefully fixed.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@453
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toshinagata1964 [Tue, 11 Mar 2014 02:31:56 +0000 (02:31 +0000)]
Auto resizing of Ruby Dialog is sometimes strange. Fixed.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@452
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toshinagata1964 [Mon, 10 Mar 2014 11:09:03 +0000 (11:09 +0000)]
'show ortep' command is being implemented (not complete yet)
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@451
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toshinagata1964 [Mon, 10 Mar 2014 11:08:22 +0000 (11:08 +0000)]
ORTEP3 is modified so that it does not require input from console
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@450
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toshinagata1964 [Mon, 10 Mar 2014 11:07:50 +0000 (11:07 +0000)]
Ruby Dialog: behavior of the close button is improved (hopefully)
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@449
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toshinagata1964 [Mon, 10 Mar 2014 11:07:25 +0000 (11:07 +0000)]
Ruby Dialog: behavior of the close button is improved (hopefully)
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@448
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toshinagata1964 [Wed, 5 Mar 2014 03:41:11 +0000 (03:41 +0000)]
ORTEP3 is included in the source tree (with modification)
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@447
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toshinagata1964 [Wed, 5 Mar 2014 01:48:50 +0000 (01:48 +0000)]
In 'Guess UFF Parameters' dialog, the button name is changed from 'Guess UFF Parameters for Metal Atoms' to 'Guess UFF Parameters for Bonds and Angles Including Metal Atoms'
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@446
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toshinagata1964 [Tue, 4 Mar 2014 14:05:55 +0000 (14:05 +0000)]
Build on MinGW/Windows now succeeds
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@445
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toshinagata1964 [Sat, 1 Mar 2014 15:03:56 +0000 (15:03 +0000)]
Create packing diagram can be invoked only if unit cell is defined.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@444
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toshinagata1964 [Sat, 1 Mar 2014 10:59:29 +0000 (10:59 +0000)]
Create packing diagram is improved so that the expansion limits can be set from the dialog
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@443
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toshinagata1964 [Thu, 27 Feb 2014 23:08:47 +0000 (23:08 +0000)]
Create crystal packing is implemented
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@442
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toshinagata1964 [Thu, 27 Feb 2014 23:07:20 +0000 (23:07 +0000)]
expand_by_symmetry was causing strange bonds when expanding already expanded atoms. Fixed.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@441
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toshinagata1964 [Sun, 16 Feb 2014 15:10:54 +0000 (15:10 +0000)]
'Create MO Cube' does not work when the molecule has no associated file. Fixed.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@440
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toshinagata1964 [Sun, 16 Feb 2014 14:52:04 +0000 (14:52 +0000)]
'Define Unit Cell' dialog is modified. It now allows to clear the defined unit cell.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@439
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toshinagata1964 [Sun, 16 Feb 2014 14:50:59 +0000 (14:50 +0000)]
$stdout.flush and $stderr.flush are implemented; nothing to do, but required by Kernel.backquote in Ruby 2.0
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@438
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toshinagata1964 [Sun, 16 Feb 2014 08:08:28 +0000 (08:08 +0000)]
'proc' is replaced with 'lambda' for creating a Proc object
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@437
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toshinagata1964 [Sun, 16 Feb 2014 08:07:24 +0000 (08:07 +0000)]
IntGroup#index is implemented
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@436
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toshinagata1964 [Sun, 16 Feb 2014 08:05:56 +0000 (08:05 +0000)]
Complete by symmetry is implemented
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@435
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toshinagata1964 [Sun, 16 Feb 2014 08:04:04 +0000 (08:04 +0000)]
Menu item ID must be positive in wxCocoa
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@434
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toshinagata1964 [Sat, 15 Feb 2014 16:23:14 +0000 (16:23 +0000)]
Ruby: IntGroup#inspect caused crash when the result exceeds 64 bytes. Fixed.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@433
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toshinagata1964 [Sat, 15 Feb 2014 14:51:37 +0000 (14:51 +0000)]
Ruby: Molecule#expand_by_symmetry is modified so that it accepts an optional argument 'allow_overlap'.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@432
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toshinagata1964 [Tue, 4 Feb 2014 07:53:15 +0000 (07:53 +0000)]
Mac: the ruby console does not work well when the Input Method is working. Fixed.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@431
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toshinagata1964 [Tue, 4 Feb 2014 04:40:08 +0000 (04:40 +0000)]
Behavior of Ruby Console is improved.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@430
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toshinagata1964 [Mon, 3 Feb 2014 23:03:02 +0000 (23:03 +0000)]
Embed ruby 2.0 instead of 1.8.7
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@429
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toshinagata1964 [Thu, 30 Jan 2014 22:43:42 +0000 (22:43 +0000)]
The document of Molecule#find_close_atoms is slightly improved.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@428
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toshinagata1964 [Thu, 30 Jan 2014 15:40:04 +0000 (15:40 +0000)]
Ruby: Molecule#find_close_atoms is modified so that it can accept a Vector3D as the first argument. Cleaning up other sources.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@427
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toshinagata1964 [Wed, 15 Jan 2014 16:06:20 +0000 (16:06 +0000)]
Cleanup Makefiles. Molby_command (on Mac) build target is restored.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@426
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toshinagata1964 [Tue, 14 Jan 2014 14:39:41 +0000 (14:39 +0000)]
Change GUI toolkit from wxWidgets 2.8.9 to wxWidgets 3.0.0
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@425
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toshinagata1964 [Tue, 19 Nov 2013 14:49:28 +0000 (14:49 +0000)]
Big change in GUI appearance on MSW; the MDI interface is gone and all windows can now be freely moved around in the screen.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@423
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toshinagata1964 [Tue, 19 Nov 2013 14:36:49 +0000 (14:36 +0000)]
Documents for mopac6 and nbo3.0 are included in the project
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@422
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toshinagata1964 [Sat, 16 Nov 2013 02:29:55 +0000 (02:29 +0000)]
Best fit planes dialog is modified again; the dialog is now specific to individual molecule
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@421
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toshinagata1964 [Sat, 16 Nov 2013 01:30:04 +0000 (01:30 +0000)]
Bond/Angle with Sigma dialog is overhauled (now working).
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@420
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toshinagata1964 [Fri, 15 Nov 2013 11:34:25 +0000 (11:34 +0000)]
Bond/Angle with Sigma dialog is being overhauled. (still in progress)
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@419
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toshinagata1964 [Fri, 15 Nov 2013 04:49:32 +0000 (04:49 +0000)]
Best-fit plane dialog is now modeless, which allows going to the model window back and forth.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@418
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toshinagata1964 [Fri, 15 Nov 2013 02:45:35 +0000 (02:45 +0000)]
Minimizing structure including pi-anchor atoms was not working correctly. Fixed.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@417
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toshinagata1964 [Thu, 14 Nov 2013 06:13:01 +0000 (06:13 +0000)]
Handling of pi-anchor atoms is slightly modified
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@416
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toshinagata1964 [Wed, 13 Nov 2013 12:55:06 +0000 (12:55 +0000)]
In cif import, the parentheses in the atom names will be dropped
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@415
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toshinagata1964 [Wed, 13 Nov 2013 07:46:25 +0000 (07:46 +0000)]
Guess UFF Parameters Dialog is updated
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@414
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toshinagata1964 [Wed, 13 Nov 2013 06:03:18 +0000 (06:03 +0000)]
Input files were not recognized when the end-of-line character does not match with the present platform. IO.gets is now overridden, so there may be some unexpected side effects...
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@413
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toshinagata1964 [Sat, 9 Nov 2013 08:56:31 +0000 (08:56 +0000)]
'Create MOPAC input' is implemented
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@412
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toshinagata1964 [Fri, 1 Nov 2013 10:56:40 +0000 (10:56 +0000)]
MOPAC 6.06 is included in the binary
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@411
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toshinagata1964 [Fri, 1 Nov 2013 10:54:26 +0000 (10:54 +0000)]
Kernel#call_subprocess and Molecule#call_subprocess_async are modified so that the stdout/stderr can be modified to files.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@410
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toshinagata1964 [Fri, 1 Nov 2013 10:53:26 +0000 (10:53 +0000)]
Kernel#call_subprocess and Molecule#call_subprocess_async are modified so that the stdout/stderr can be modified to files.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@409
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toshinagata1964 [Mon, 21 Oct 2013 07:47:43 +0000 (07:47 +0000)]
RubyDialogCallback_drawEllipse is modified so as to avoid use of 'rad1' and 'rad2' arguments (these symbols are reserved for MFC in Windows)
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@408
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toshinagata1964 [Mon, 21 Oct 2013 06:26:13 +0000 (06:26 +0000)]
The ellipse drawn by draw_ellipse was out of position. Fixed.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@407
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toshinagata1964 [Mon, 21 Oct 2013 04:45:36 +0000 (04:45 +0000)]
cyclohexane-twist-boat.mbsf is added to the repository
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@406
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toshinagata1964 [Sun, 20 Oct 2013 16:24:08 +0000 (16:24 +0000)]
Graphic drawing is implemented in Ruby Dialog (on_paint attribute of view item is called on update)
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@405
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toshinagata1964 [Sun, 20 Oct 2013 06:30:56 +0000 (06:30 +0000)]
The built-in structures of cycloalkanes are updated
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@404
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toshinagata1964 [Wed, 16 Oct 2013 10:14:11 +0000 (10:14 +0000)]
'Guess UFF Parameters' dialog is further improved (already existing parameters with k = 0.0 are modified instead of replaced).
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@403
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toshinagata1964 [Mon, 14 Oct 2013 11:18:23 +0000 (11:18 +0000)]
Guessed dihedral force in metallocene systems were too large. Fixed.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@402
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toshinagata1964 [Mon, 14 Oct 2013 11:15:15 +0000 (11:15 +0000)]
Exclusion of non-bonding interaction in pi-metal systems were not working. Fixed.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@401
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toshinagata1964 [Mon, 14 Oct 2013 10:55:24 +0000 (10:55 +0000)]
Undo after md_arena.run(0) was not working. Fixed.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@400
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toshinagata1964 [Mon, 14 Oct 2013 10:55:08 +0000 (10:55 +0000)]
angle and dihedral settings in 'Guess UFF Parameters' dialog is implemented.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@399
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toshinagata1964 [Mon, 14 Oct 2013 08:24:26 +0000 (08:24 +0000)]
Guess of metal-pi bond parameter is implemented (angle parameter is not yet).
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@398
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toshinagata1964 [Mon, 14 Oct 2013 06:15:57 +0000 (06:15 +0000)]
The document for the MD parameter description was incorrect.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@397
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toshinagata1964 [Fri, 11 Oct 2013 10:58:55 +0000 (10:58 +0000)]
Guess UFF parameters dialog is improved.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@396
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toshinagata1964 [Fri, 11 Oct 2013 10:57:53 +0000 (10:57 +0000)]
Documents are updated to include new Ruby methods.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@395
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toshinagata1964 [Fri, 27 Sep 2013 15:37:28 +0000 (15:37 +0000)]
Some missing functions in cmdtool_stubs.c are implemented.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@394
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toshinagata1964 [Fri, 27 Sep 2013 15:34:31 +0000 (15:34 +0000)]
Ruby dialog capabilities are added: the items can now have foreground and background colors; key event can be got by the dialog by 'on_key' method. Kernel#play_sound, stop_sound, bell are implemented.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@393
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toshinagata1964 [Wed, 25 Sep 2013 13:36:04 +0000 (13:36 +0000)]
Ruby dialog: allow changing font in static text
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@392
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toshinagata1964 [Sat, 21 Sep 2013 13:21:27 +0000 (13:21 +0000)]
Ruby: IntGroup#== is modified so that it returns false if the argument is not an IntGroup object.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@391
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toshinagata1964 [Tue, 27 Aug 2013 15:41:48 +0000 (15:41 +0000)]
'Guess UFF Parameters' dialog is introduced. Not working well yet.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@390
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toshinagata1964 [Tue, 27 Aug 2013 15:41:13 +0000 (15:41 +0000)]
Vdw and Vdw-pair parameters can now have atom indices instead of atom types. (This have been implemented for a while, but not working well)
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@389
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toshinagata1964 [Sat, 10 Aug 2013 16:10:44 +0000 (16:10 +0000)]
Implement load/save/set/get of bond order information.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@388
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toshinagata1964 [Sat, 10 Aug 2013 16:10:08 +0000 (16:10 +0000)]
Message handling on Molby::Dialog is improved (occasional crash may happen less frequently)
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@387
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toshinagata1964 [Sat, 10 Aug 2013 16:09:15 +0000 (16:09 +0000)]
Antechamber dialog can now accept an extra argument as a window title.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@386
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toshinagata1964 [Sat, 10 Aug 2013 01:33:54 +0000 (01:33 +0000)]
Molecule#fragments is implemented. Molecule#fragments and Molecule#each_fragment can accept an optional argument representing the atoms to be excluded.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@385
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toshinagata1964 [Sat, 10 Aug 2013 01:17:20 +0000 (01:17 +0000)]
Table (ListCtrl) support in Molby::Dialog is improved.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@384
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toshinagata1964 [Sat, 10 Aug 2013 01:16:26 +0000 (01:16 +0000)]
ParameterRef#eps14 wrongly returned eps instead of eps14.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@383
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toshinagata1964 [Tue, 6 Aug 2013 15:09:13 +0000 (15:09 +0000)]
Ruby Dialog: implement popup menu for table cells
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@382
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