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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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toshinagata1964 [Mon, 5 Aug 2013 14:37:31 +0000 (14:37 +0000)]
Ruby: IntGroup#==, IntGroup#each_range are implemented
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@381
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toshinagata1964 [Mon, 5 Aug 2013 14:22:01 +0000 (14:22 +0000)]
Event handling of the Ruby dialog is improved.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@380
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toshinagata1964 [Fri, 2 Aug 2013 06:33:08 +0000 (06:33 +0000)]
Popup menu on the list control is implemented (also in the Ruby dialog)
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@379
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toshinagata1964 [Fri, 2 Aug 2013 05:09:32 +0000 (05:09 +0000)]
Desciptions of UFF atom types are included.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@378
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toshinagata1964 [Fri, 2 Aug 2013 04:16:21 +0000 (04:16 +0000)]
On calling antechamber, atom names are modified so that the antechamber module can correctly recognize the elements.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@377
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toshinagata1964 [Thu, 1 Aug 2013 15:45:02 +0000 (15:45 +0000)]
Resize of the Ruby Dialog is improved (still experimental). Antechamber can now be called for charge/atomtype separately.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@376
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toshinagata1964 [Fri, 26 Jul 2013 09:49:01 +0000 (09:49 +0000)]
Manual resizing of Ruby Dialog is implemented (still on the way)
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@375
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toshinagata1964 [Thu, 25 Jul 2013 15:05:49 +0000 (15:05 +0000)]
The Ruby Dialog can now be set as resizable. (Automatic resizing of the subviews are not implemented yet)
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@374
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toshinagata1964 [Thu, 25 Jul 2013 14:29:35 +0000 (14:29 +0000)]
'Table' (aka. 'List') control is implemented in Molby::Dialog.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@373
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toshinagata1964 [Thu, 25 Jul 2013 00:42:39 +0000 (00:42 +0000)]
The 'Create Pi Anchor' menu command now excludes hydrogen atoms from the selection.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@372
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toshinagata1964 [Wed, 24 Jul 2013 16:19:41 +0000 (16:19 +0000)]
After creation of a pi anchor, only the newly created anchor atom gets selected. (Previously the atom name automatically gets entering the edit mode, but this behavior causes problem with undo.)
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@371
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toshinagata1964 [Sat, 29 Jun 2013 08:27:53 +0000 (08:27 +0000)]
A progress indicator (and stop button) for subprocesses is placed in the document window.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@370
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toshinagata1964 [Sat, 29 Jun 2013 08:26:48 +0000 (08:26 +0000)]
Ruby: Molecule#call_subprocess_async and Kernel#backquote are implemented.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@369
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toshinagata1964 [Mon, 17 Jun 2013 15:21:51 +0000 (15:21 +0000)]
During GAMESS optimization, avoid displaying the same NSERCH line over.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@368
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toshinagata1964 [Mon, 17 Jun 2013 11:34:49 +0000 (11:34 +0000)]
When antechamber is successfully run, existing improper torsions are removed (it will be automatically built when running MM/MD)
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@367
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toshinagata1964 [Mon, 17 Jun 2013 11:33:44 +0000 (11:33 +0000)]
Molecule#remove_improper is modified so that it can accept a single IntGroup argument.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@366
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toshinagata1964 [Mon, 17 Jun 2013 11:27:42 +0000 (11:27 +0000)]
C60 fullerene is introduced as the predefined structure.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@365
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toshinagata1964 [Sat, 15 Jun 2013 10:32:01 +0000 (10:32 +0000)]
Version 0.6.5
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@363
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toshinagata1964 [Sat, 15 Jun 2013 09:55:16 +0000 (09:55 +0000)]
Document is updated for local execution of GAMESS and invocation of Antechamber
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@362
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toshinagata1964 [Sat, 15 Jun 2013 09:54:31 +0000 (09:54 +0000)]
Antechamber command is made more visible (e.g. when MM/MD parameters are not complete, user is asked whether to invoke antechamber)
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@361
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toshinagata1964 [Fri, 14 Jun 2013 08:30:22 +0000 (08:30 +0000)]
Local execution of GAMESS is implemented
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@360
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toshinagata1964 [Thu, 13 Jun 2013 23:53:08 +0000 (23:53 +0000)]
Kernel#show_console_window, Kernel#hide_console_window, Kernel#filecopy are implemented.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@359
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toshinagata1964 [Thu, 13 Jun 2013 23:51:37 +0000 (23:51 +0000)]
Kernel#call_subprocess can now accept a callback procedure.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@358
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toshinagata1964 [Tue, 11 Jun 2013 14:02:01 +0000 (14:02 +0000)]
r356 modification was not correct. Updated.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@357
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toshinagata1964 [Tue, 11 Jun 2013 11:03:30 +0000 (11:03 +0000)]
Importing PM3/GAMESS log is improved. (The atomic information was not recognized correctly)
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@356
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toshinagata1964 [Tue, 11 Jun 2013 11:01:58 +0000 (11:01 +0000)]
On creating PM3 input for GAMESS, NGAUSS=3 is also specified
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@355
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toshinagata1964 [Tue, 11 Jun 2013 11:00:58 +0000 (11:00 +0000)]
gcc-4.0 is specified when building on Mac 10.5 and later
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@354
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toshinagata1964 [Sun, 24 Feb 2013 14:10:32 +0000 (14:10 +0000)]
Calculation of bonds and angles with standard deviations (for X-ray data) is implemented.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@353
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toshinagata1964 [Tue, 12 Feb 2013 11:28:14 +0000 (11:28 +0000)]
CIF files from old TeXsan software cannot be loaded. Fixed.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@352
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toshinagata1964 [Tue, 12 Feb 2013 10:45:33 +0000 (10:45 +0000)]
Symmetry expansion was incomplete in CIF import. Improved, but may not be complete yet.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@351
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toshinagata1964 [Mon, 21 Jan 2013 08:36:19 +0000 (08:36 +0000)]
GAMESS log containing F and G type orbitals can now be imported. (MO calculation is not yet implemented.)
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@350
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toshinagata1964 [Thu, 20 Dec 2012 08:45:04 +0000 (08:45 +0000)]
export_gamess is modified so that arbitrary keyword/value pairs can be given.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@349
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toshinagata1964 [Tue, 27 Nov 2012 05:41:41 +0000 (05:41 +0000)]
Bond creation is updated so that duplicate bond/angle/dihedrals are not generated.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@348
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toshinagata1964 [Tue, 27 Nov 2012 05:41:03 +0000 (05:41 +0000)]
Molecule#neutralize was not working. Fixed.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@347
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toshinagata1964 [Tue, 27 Nov 2012 04:10:13 +0000 (04:10 +0000)]
Copyright statement was updated to include FFTW.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@346
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toshinagata1964 [Tue, 27 Nov 2012 04:05:23 +0000 (04:05 +0000)]
Deleting bonds was causing bus error. Fixed.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@345
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toshinagata1964 [Mon, 26 Nov 2012 02:49:18 +0000 (02:49 +0000)]
MSW: when the console frame gets focus, all text was selected instead of the previous insertion point getting restored. Fixed.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@344
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toshinagata1964 [Fri, 23 Nov 2012 02:13:12 +0000 (02:13 +0000)]
Building instructions and makefiles are updated.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@343
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toshinagata1964 [Thu, 22 Nov 2012 15:43:08 +0000 (15:43 +0000)]
Handling of GAMESS basis set is modified. The 'external' basis set files are now collected in Scripts/basis_sets. Also implemented is a button in the 'GAMESS export' dialog to load other basis set files.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@342
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toshinagata1964 [Thu, 22 Nov 2012 15:40:09 +0000 (15:40 +0000)]
Calculation of reciprocal cell parameter was incorrect. Fixed.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@341
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toshinagata1964 [Tue, 20 Nov 2012 11:44:38 +0000 (11:44 +0000)]
Some wrong behavior of PME calculation is fixed.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@340
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toshinagata1964 [Mon, 19 Nov 2012 11:03:17 +0000 (11:03 +0000)]
An error in PME energy calculation is corrected. MDArean#ewald_order is implemented.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@339
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toshinagata1964 [Mon, 19 Nov 2012 03:04:31 +0000 (03:04 +0000)]
Error message in Molecule#atoms[] was not working. Fixed.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@338
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toshinagata1964 [Mon, 19 Nov 2012 02:02:12 +0000 (02:02 +0000)]
MDArena#use_ewald, ewald_beta, ewald_grid, ewald_freq are implemented.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@337
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toshinagata1964 [Wed, 14 Nov 2012 11:45:43 +0000 (11:45 +0000)]
(Retry committing) Particle mesh Ewald (still in progress)
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@336
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toshinagata1964 [Wed, 14 Nov 2012 11:44:22 +0000 (11:44 +0000)]
(Re-retry committing) expand_by_symmetry was not working correctly when no symmetry operations are defined (and expansion with only translation is specified). Fixed.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@335
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