OSDN Git Service
Toshi Nagata [Thu, 27 Jan 2022 12:53:32 +0000 (21:53 +0900)]
Concatenate frames command is implemented.
Toshi Nagata [Thu, 27 Jan 2022 12:50:30 +0000 (21:50 +0900)]
All Ruby strings now have default external encoding
Toshi Nagata [Mon, 24 Jan 2022 15:13:07 +0000 (00:13 +0900)]
The batch mode crashes if Ruby exception was raised. Fixed.
Toshi Nagata [Sat, 22 Jan 2022 15:30:30 +0000 (00:30 +0900)]
The batch mode was running in a GUI mode. Fixed.
Toshi Nagata [Tue, 18 Jan 2022 13:01:43 +0000 (22:01 +0900)]
Fix unexpected crash when progress dialog is hidden from the Ruby script
Toshi Nagata [Tue, 18 Jan 2022 13:00:38 +0000 (22:00 +0900)]
Update copyright year
Toshi Nagata [Sat, 25 Dec 2021 11:44:42 +0000 (20:44 +0900)]
Verbose flag during CIF import is now off by default.
Toshi Nagata [Sat, 25 Dec 2021 11:38:19 +0000 (20:38 +0900)]
ORTEP silently fails with non positive-definite B. Draw isotropic atoms instead.
Toshi Nagata [Sat, 25 Dec 2021 10:55:16 +0000 (19:55 +0900)]
Calling subprocess sometimes causes a crash. Hopefully fixed (particularly on Windows)
Toshi Nagata [Sat, 25 Dec 2021 04:39:05 +0000 (13:39 +0900)]
Win: pthread library is linked statically
Toshi Nagata [Thu, 23 Dec 2021 14:54:23 +0000 (23:54 +0900)]
Import CIF is improved (newer CIF can now be read)
Toshi Nagata [Mon, 20 Dec 2021 11:24:24 +0000 (20:24 +0900)]
Embedded scripts now contain magic comments to specify UTF-8 encoding
Toshi Nagata [Mon, 20 Dec 2021 11:23:38 +0000 (20:23 +0900)]
Win: Ruby: default external encoding is set before startup.rb is executed
Toshi Nagata [Sun, 19 Dec 2021 10:20:28 +0000 (19:20 +0900)]
Win: Random crash on double-clicking the document file is fixed.
Toshi Nagata [Sun, 19 Dec 2021 01:57:51 +0000 (10:57 +0900)]
Modified listctrl sources are now based on 3.0.3
Toshi Nagata [Sun, 19 Dec 2021 01:56:47 +0000 (10:56 +0900)]
Document folder is now included in the Windows installer package
Toshi Nagata [Tue, 16 Nov 2021 15:16:24 +0000 (00:16 +0900)]
Xcode build settings are updated (Molby_command is no longer created)
Toshi Nagata [Tue, 16 Nov 2021 12:56:45 +0000 (21:56 +0900)]
Document is included in the application, and 'Molby Help' menu command is implemented
Toshi Nagata [Sun, 14 Nov 2021 13:33:30 +0000 (22:33 +0900)]
Batch mode is implemented (still testing)
Toshi Nagata [Tue, 9 Nov 2021 13:09:29 +0000 (22:09 +0900)]
Version 1.0.2
Toshi Nagata [Tue, 9 Nov 2021 13:09:01 +0000 (22:09 +0900)]
Document is updated (handling of UFF parameters)
Toshi Nagata [Mon, 8 Nov 2021 13:53:57 +0000 (22:53 +0900)]
Win10: screen update is improved
Toshi Nagata [Sun, 7 Nov 2021 14:32:41 +0000 (23:32 +0900)]
UFF bond length and angle parameters are now automatically set. (octahedral and square planar geometries are also taken account.)
Toshi Nagata [Sun, 7 Nov 2021 13:49:01 +0000 (22:49 +0900)]
Version info is updated on every build on Mac platform
Toshi Nagata [Sun, 7 Nov 2021 11:05:25 +0000 (20:05 +0900)]
Handling of progress dialog is improved.
Toshi Nagata [Sun, 7 Nov 2021 05:43:38 +0000 (14:43 +0900)]
Calling subprocess is reworked.
Toshi Nagata [Sun, 7 Nov 2021 05:42:59 +0000 (14:42 +0900)]
Editing UFF parameters sometimes caused crash.
Toshi Nagata [Sun, 7 Nov 2021 05:42:15 +0000 (14:42 +0900)]
Migration to git (forgot to commit)
Toshi Nagata [Sat, 6 Nov 2021 09:58:16 +0000 (18:58 +0900)]
Version control is migrated from SVN to Git; some repository/project settings are modified
Toshi Nagata [Sat, 6 Nov 2021 09:31:22 +0000 (18:31 +0900)]
memo.txt is removed from the repository
toshinagata1964 [Fri, 5 Nov 2021 00:35:30 +0000 (00:35 +0000)]
Build options are updated to match the author's development environment
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@633
a2be9bc6-48de-4e38-9406-
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toshinagata1964 [Fri, 5 Nov 2021 00:34:31 +0000 (00:34 +0000)]
Some FORTRAN sources are modified so that it can be compiled by newer version of gfortran
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@632
a2be9bc6-48de-4e38-9406-
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toshinagata1964 [Fri, 5 Nov 2021 00:29:11 +0000 (00:29 +0000)]
MyListCtrl now destroy internal editText every time (not sure whether this is a good behavior)
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@631
a2be9bc6-48de-4e38-9406-
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toshinagata1964 [Fri, 13 Aug 2021 05:12:01 +0000 (05:12 +0000)]
Building process on Xcode is revised.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@629
a2be9bc6-48de-4e38-9406-
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toshinagata1964 [Fri, 13 Aug 2021 05:10:22 +0000 (05:10 +0000)]
LAMatrix:SVD may cause random crashes. Fixed.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@628
a2be9bc6-48de-4e38-9406-
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toshinagata1964 [Sat, 17 Aug 2019 11:11:30 +0000 (11:11 +0000)]
Windows: the installer now can install 64bit or 32bit version according to the OS architecture
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@626
a2be9bc6-48de-4e38-9406-
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toshinagata1964 [Sat, 17 Aug 2019 08:55:16 +0000 (08:55 +0000)]
About dialog is improved.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@625
a2be9bc6-48de-4e38-9406-
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toshinagata1964 [Sat, 17 Aug 2019 08:52:26 +0000 (08:52 +0000)]
Implementation of vsaprintf() is improved
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@624
a2be9bc6-48de-4e38-9406-
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toshinagata1964 [Sat, 17 Aug 2019 04:13:18 +0000 (04:13 +0000)]
On double-clicking and entering formula, the last input string is remembered and shown as the default input
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@623
a2be9bc6-48de-4e38-9406-
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toshinagata1964 [Sat, 17 Aug 2019 04:11:25 +0000 (04:11 +0000)]
NO2, SO (sulfonyl) and SO3H (sulfonic acid) are now recognized as known fragments.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@622
a2be9bc6-48de-4e38-9406-
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toshinagata1964 [Fri, 16 Aug 2019 15:55:27 +0000 (15:55 +0000)]
Ruby document is updated.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@621
a2be9bc6-48de-4e38-9406-
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toshinagata1964 [Fri, 16 Aug 2019 13:57:31 +0000 (13:57 +0000)]
Version number is set to 1.0
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@620
a2be9bc6-48de-4e38-9406-
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toshinagata1964 [Fri, 16 Aug 2019 12:57:22 +0000 (12:57 +0000)]
Build-win32 directory is added to the repository
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@619
a2be9bc6-48de-4e38-9406-
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toshinagata1964 [Fri, 16 Aug 2019 12:51:34 +0000 (12:51 +0000)]
Xcode settings are restructured
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@618
a2be9bc6-48de-4e38-9406-
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toshinagata1964 [Thu, 15 Aug 2019 16:44:38 +0000 (16:44 +0000)]
Updated for building in new system (still ongoing)
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@617
a2be9bc6-48de-4e38-9406-
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toshinagata1964 [Thu, 15 Aug 2019 16:39:03 +0000 (16:39 +0000)]
build-win is updated
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@616
a2be9bc6-48de-4e38-9406-
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toshinagata1964 [Thu, 15 Aug 2019 16:32:18 +0000 (16:32 +0000)]
SVN ignore flags are set again
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@615
a2be9bc6-48de-4e38-9406-
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toshinagata1964 [Thu, 15 Aug 2019 16:31:01 +0000 (16:31 +0000)]
intermediate files/directories are ignored in svn
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@614
a2be9bc6-48de-4e38-9406-
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toshinagata1964 [Thu, 15 Aug 2019 16:21:55 +0000 (16:21 +0000)]
Xcode project is moved and updated
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@613
a2be9bc6-48de-4e38-9406-
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toshinagata1964 [Wed, 21 Mar 2018 23:46:44 +0000 (23:46 +0000)]
Mac: fix unstable behavior on drag-and-dropping a log file on the application icon.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@612
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toshinagata1964 [Mon, 12 Mar 2018 14:29:48 +0000 (14:29 +0000)]
More options in Create GAMESS dialog.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@611
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toshinagata1964 [Sun, 17 Dec 2017 01:08:27 +0000 (01:08 +0000)]
Windows: fix assertion failure on using text field in Ruby dialog.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@610
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toshinagata1964 [Sat, 16 Dec 2017 14:18:37 +0000 (14:18 +0000)]
Support 'Debug' configuration for Windows on Xcode build.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@609
a2be9bc6-48de-4e38-9406-
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toshinagata1964 [Sat, 16 Dec 2017 09:11:19 +0000 (09:11 +0000)]
Switch to the mingw-w32 cross compiler toolchain
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@608
a2be9bc6-48de-4e38-9406-
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toshinagata1964 [Fri, 9 Sep 2016 00:50:50 +0000 (00:50 +0000)]
Create MO Surface: default opacity is set to 0.8 instead of 0.6.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@607
a2be9bc6-48de-4e38-9406-
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toshinagata1964 [Fri, 9 Sep 2016 00:48:46 +0000 (00:48 +0000)]
Creating cube file failed when very small electron density (<1e-100) appeared. Fixed.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@606
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toshinagata1964 [Thu, 8 Sep 2016 04:34:38 +0000 (04:34 +0000)]
export_graphic now allows specification of the width and height of the captured image.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@605
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toshinagata1964 [Wed, 7 Sep 2016 10:29:58 +0000 (10:29 +0000)]
MSW target now depends on ../revisionInfo.txt (otherwise the SVN revision is not correctly reflected)
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@604
a2be9bc6-48de-4e38-9406-
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toshinagata1964 [Wed, 7 Sep 2016 10:13:38 +0000 (10:13 +0000)]
Show MO surface dialog now has 'Create Cube' button.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@603
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toshinagata1964 [Wed, 7 Sep 2016 10:12:44 +0000 (10:12 +0000)]
cubegen now accepts mo=0, which means 'arbitrary vector'
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@602
a2be9bc6-48de-4e38-9406-
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toshinagata1964 [Fri, 20 May 2016 00:58:30 +0000 (00:58 +0000)]
Mac: Modify wxApp::CallOnInit(), because it was causing crash when trying re-open of the last opened documents. This bug was found on 10.8. We should test the modified version on 10.6 (not yet done)
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@601
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toshinagata1964 [Mon, 9 May 2016 15:35:20 +0000 (15:35 +0000)]
Debug code in s_Kernel_Backquote was removed.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@600
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toshinagata1964 [Mon, 9 May 2016 15:30:30 +0000 (15:30 +0000)]
Encoding exception was caused while reading a file created on another platform. Hopefully fixed...
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@599
a2be9bc6-48de-4e38-9406-
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toshinagata1964 [Mon, 9 May 2016 12:58:20 +0000 (12:58 +0000)]
Ruby: Kernel#backquote now sets the exit status of the subprocess (although it does not always work as expected)
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@598
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toshinagata1964 [Wed, 27 Apr 2016 16:05:58 +0000 (16:05 +0000)]
No, latest_binaries directory is withdrawn.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@597
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toshinagata1964 [Wed, 27 Apr 2016 16:00:47 +0000 (16:00 +0000)]
A directory 'latest_binaries' is added to the repository
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@596
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toshinagata1964 [Wed, 27 Apr 2016 15:59:54 +0000 (15:59 +0000)]
Ruby: description of Molecule#set_molecule is added, and that of Molecule#set_parameter_attr is removed (the latter method is used only internally)
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@595
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toshinagata1964 [Wed, 27 Apr 2016 15:42:31 +0000 (15:42 +0000)]
A CIF file with multiple structures now can be processed (multiple documents are opened in this case)
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@594
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toshinagata1964 [Tue, 26 Apr 2016 14:33:18 +0000 (14:33 +0000)]
Ruby dialog behaves strange when specifying pre- and post-production scripts. Fixed.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@593
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toshinagata1964 [Tue, 26 Apr 2016 14:27:04 +0000 (14:27 +0000)]
Ruby modal dialog causes crash sometimes on activation. Fixed (hopefully)
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@592
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toshinagata1964 [Tue, 29 Mar 2016 03:47:12 +0000 (03:47 +0000)]
Upgraded to svn 1.7
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@591
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toshinagata1964 [Sun, 1 Nov 2015 15:19:39 +0000 (15:19 +0000)]
Ruby: from_dump was not working because String#each is no longer implemented. Fixed.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@590
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toshinagata1964 [Sun, 1 Nov 2015 15:18:53 +0000 (15:18 +0000)]
Ruby: stop timer before showing error dialog
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@589
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toshinagata1964 [Fri, 24 Jul 2015 00:17:20 +0000 (00:17 +0000)]
Some modification on the documents
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@588
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toshinagata1964 [Sun, 16 Nov 2014 15:47:03 +0000 (15:47 +0000)]
Handling of the surface normals was incomplete. Fixed.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@587
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toshinagata1964 [Sat, 15 Nov 2014 05:59:04 +0000 (05:59 +0000)]
Fixed crash on closing a modified window with a close box. (Mac only)
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@586
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toshinagata1964 [Sat, 15 Nov 2014 05:56:40 +0000 (05:56 +0000)]
On create_graphic with :poly argument, handling of the normal vectors is improved.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@585
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toshinagata1964 [Sun, 26 Oct 2014 09:29:37 +0000 (09:29 +0000)]
Version 1.0b3
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@583
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toshinagata1964 [Sun, 26 Oct 2014 08:55:36 +0000 (08:55 +0000)]
Molecule#display was not working.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@582
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toshinagata1964 [Wed, 22 Oct 2014 11:34:46 +0000 (11:34 +0000)]
Hg and Tl are missing in LanL2DZ.txt
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@581
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toshinagata1964 [Thu, 16 Oct 2014 02:33:26 +0000 (02:33 +0000)]
Crash if Molby is invoked by dragging & dropping a LOG file. Fixed.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@580
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toshinagata1964 [Mon, 6 Oct 2014 14:36:44 +0000 (14:36 +0000)]
The settings in the MO surface dialog is now kept after closing the dialog
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@579
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toshinagata1964 [Mon, 6 Oct 2014 13:44:07 +0000 (13:44 +0000)]
Hitting Return in non-modal Ruby dialog now does not cause closing the window
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@578
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toshinagata1964 [Wed, 1 Oct 2014 15:31:50 +0000 (15:31 +0000)]
Molecule#on_modify is called during interrupt checking, which causes Ruby exception. Fixed.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@577
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toshinagata1964 [Tue, 30 Sep 2014 16:00:28 +0000 (16:00 +0000)]
Clean up code for selecting table row in the Ruby dialog
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@576
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toshinagata1964 [Tue, 30 Sep 2014 16:00:03 +0000 (16:00 +0000)]
Molecule#on_modified is not called when undo is disabled
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@575
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toshinagata1964 [Fri, 26 Sep 2014 15:32:32 +0000 (15:32 +0000)]
Ruby#listen is now obsolete, and the message mechanism of Ruby dialog is reworked.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@574
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toshinagata1964 [Wed, 24 Sep 2014 16:22:17 +0000 (16:22 +0000)]
Ruby dialog class is being restructured. The source does compile, but something may be broken at present.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@573
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toshinagata1964 [Sun, 21 Sep 2014 13:51:49 +0000 (13:51 +0000)]
Keyboard focus issues in Ruby dialog is (hopefully) improved.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@572
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toshinagata1964 [Sat, 20 Sep 2014 14:39:01 +0000 (14:39 +0000)]
Ruby Dialog is rewritten with the use of modalwindow.cpp. The handling of menus is somewhat improved.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@571
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toshinagata1964 [Fri, 12 Sep 2014 11:11:21 +0000 (11:11 +0000)]
Implement loading/saving of graphiobjects from/to mbsf files.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@570
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toshinagata1964 [Fri, 12 Sep 2014 07:25:18 +0000 (07:25 +0000)]
Clean up the ruby_bind.c file (particularly definition of Molecule methods)
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@569
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toshinagata1964 [Mon, 8 Sep 2014 16:11:57 +0000 (16:11 +0000)]
Molecule#insert_graphic is implemented. create/insert/remove_graphic are now undoable. (set_graphic_point/color are not yet.)
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@568
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toshinagata1964 [Mon, 8 Sep 2014 08:28:43 +0000 (08:28 +0000)]
In the 'Show MO surface' dialog, the labels for the NBO-related orbitals are now displayed.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@567
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toshinagata1964 [Mon, 8 Sep 2014 07:32:02 +0000 (07:32 +0000)]
In the 'Show MO surface' dialog, the labels for the NBO-related orbitals are now displayed.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@566
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toshinagata1964 [Wed, 3 Sep 2014 11:48:11 +0000 (11:48 +0000)]
The same problem as r564 was still present during local GAMESS execution. Fixed (hopefully)
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@565
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toshinagata1964 [Tue, 26 Aug 2014 11:40:08 +0000 (11:40 +0000)]
On importing Gamess log file, 'energy' property values are sometimes set incorrectly. Fixed.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@564
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toshinagata1964 [Mon, 25 Aug 2014 11:40:03 +0000 (11:40 +0000)]
IO#gets_any_eol (called from the customized version of IO#gets) was broken.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@563
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toshinagata1964 [Mon, 28 Jul 2014 11:09:14 +0000 (11:09 +0000)]
'Show MO Surface' is expanded so that the natural orbitals (calculated by NBO) can be shown.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@562
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toshinagata1964 [Sun, 27 Jul 2014 14:02:13 +0000 (14:02 +0000)]
import_nbo_log is being implemented (not working yet)
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@561
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