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molby/Molby.git
2 years agoBatch mode is implemented (still testing)
Toshi Nagata [Sun, 14 Nov 2021 13:33:30 +0000 (22:33 +0900)]
Batch mode is implemented (still testing)

2 years agoVersion 1.0.2 v1.0.2
Toshi Nagata [Tue, 9 Nov 2021 13:09:29 +0000 (22:09 +0900)]
Version 1.0.2

2 years agoDocument is updated (handling of UFF parameters)
Toshi Nagata [Tue, 9 Nov 2021 13:09:01 +0000 (22:09 +0900)]
Document is updated (handling of UFF parameters)

2 years agoWin10: screen update is improved
Toshi Nagata [Mon, 8 Nov 2021 13:53:57 +0000 (22:53 +0900)]
Win10: screen update is improved

2 years agoUFF bond length and angle parameters are now automatically set. (octahedral and squar...
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.)

2 years agoVersion info is updated on every build on Mac platform
Toshi Nagata [Sun, 7 Nov 2021 13:49:01 +0000 (22:49 +0900)]
Version info is updated on every build on Mac platform

2 years agoHandling of progress dialog is improved.
Toshi Nagata [Sun, 7 Nov 2021 11:05:25 +0000 (20:05 +0900)]
Handling of progress dialog is improved.

2 years agoCalling subprocess is reworked.
Toshi Nagata [Sun, 7 Nov 2021 05:43:38 +0000 (14:43 +0900)]
Calling subprocess is reworked.

2 years agoEditing UFF parameters sometimes caused crash.
Toshi Nagata [Sun, 7 Nov 2021 05:42:59 +0000 (14:42 +0900)]
Editing UFF parameters sometimes caused crash.

2 years agoMigration to git (forgot to commit)
Toshi Nagata [Sun, 7 Nov 2021 05:42:15 +0000 (14:42 +0900)]
Migration to git (forgot to commit)

2 years agoVersion control is migrated from SVN to Git; some repository/project settings are...
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

2 years agomemo.txt is removed from the repository
Toshi Nagata [Sat, 6 Nov 2021 09:31:22 +0000 (18:31 +0900)]
memo.txt is removed from the repository

2 years agoBuild options are updated to match the author's development environment
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-4e38-9406-05402d4bc13c

2 years agoSome FORTRAN sources are modified so that it can be compiled by newer version of...
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-4e38-9406-05402d4bc13c

2 years agoMyListCtrl now destroy internal editText every time (not sure whether this is a good...
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-4e38-9406-05402d4bc13c

2 years agoBuilding process on Xcode is revised.
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-4e38-9406-05402d4bc13c

2 years agoLAMatrix:SVD may cause random crashes. Fixed.
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-4e38-9406-05402d4bc13c

4 years agoWindows: the installer now can install 64bit or 32bit version according to the OS...
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-4e38-9406-05402d4bc13c

4 years agoAbout dialog is improved.
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-4e38-9406-05402d4bc13c

4 years agoImplementation of vsaprintf() is improved
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-4e38-9406-05402d4bc13c

4 years agoOn double-clicking and entering formula, the last input string is remembered and...
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-4e38-9406-05402d4bc13c

4 years agoNO2, SO (sulfonyl) and SO3H (sulfonic acid) are now recognized as known fragments.
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-4e38-9406-05402d4bc13c

4 years agoRuby document is updated.
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-4e38-9406-05402d4bc13c

4 years agoVersion number is set to 1.0
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-4e38-9406-05402d4bc13c

4 years agoBuild-win32 directory is added to the repository
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-4e38-9406-05402d4bc13c

4 years agoXcode settings are restructured
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-4e38-9406-05402d4bc13c

4 years agoUpdated for building in new system (still ongoing)
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-4e38-9406-05402d4bc13c

4 years agobuild-win is updated
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-4e38-9406-05402d4bc13c

4 years agoSVN ignore flags are set again
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-4e38-9406-05402d4bc13c

4 years agointermediate files/directories are ignored in svn
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-4e38-9406-05402d4bc13c

4 years agoXcode project is moved and updated
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-4e38-9406-05402d4bc13c

6 years agoMac: fix unstable behavior on drag-and-dropping a log file on the application icon.
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 a2be9bc6-48de-4e38-9406-05402d4bc13c

6 years agoMore options in Create GAMESS dialog.
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 a2be9bc6-48de-4e38-9406-05402d4bc13c

6 years agoWindows: fix assertion failure on using text field in Ruby dialog.
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 a2be9bc6-48de-4e38-9406-05402d4bc13c

6 years agoSupport 'Debug' configuration for Windows on Xcode build.
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-4e38-9406-05402d4bc13c

6 years agoSwitch to the mingw-w32 cross compiler toolchain
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-4e38-9406-05402d4bc13c

7 years agoCreate MO Surface: default opacity is set to 0.8 instead of 0.6.
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-4e38-9406-05402d4bc13c

7 years agoCreating cube file failed when very small electron density (<1e-100) appeared. Fixed.
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 a2be9bc6-48de-4e38-9406-05402d4bc13c

7 years agoexport_graphic now allows specification of the width and height of the captured image.
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 a2be9bc6-48de-4e38-9406-05402d4bc13c

7 years agoMSW target now depends on ../revisionInfo.txt (otherwise the SVN revision is not...
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-4e38-9406-05402d4bc13c

7 years agoShow MO surface dialog now has 'Create Cube' button.
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 a2be9bc6-48de-4e38-9406-05402d4bc13c

7 years agocubegen now accepts mo=0, which means 'arbitrary vector'
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-4e38-9406-05402d4bc13c

8 years agoMac: Modify wxApp::CallOnInit(), because it was causing crash when trying re-open...
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 a2be9bc6-48de-4e38-9406-05402d4bc13c

8 years agoDebug code in s_Kernel_Backquote was removed.
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 a2be9bc6-48de-4e38-9406-05402d4bc13c

8 years agoEncoding exception was caused while reading a file created on another platform. Hopef...
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-4e38-9406-05402d4bc13c

8 years agoRuby: Kernel#backquote now sets the exit status of the subprocess (although it does...
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 a2be9bc6-48de-4e38-9406-05402d4bc13c

8 years agoNo, latest_binaries directory is withdrawn.
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 a2be9bc6-48de-4e38-9406-05402d4bc13c

8 years agoA directory 'latest_binaries' is added to the repository
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 a2be9bc6-48de-4e38-9406-05402d4bc13c

8 years agoRuby: description of Molecule#set_molecule is added, and that of Molecule#set_paramet...
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 a2be9bc6-48de-4e38-9406-05402d4bc13c

8 years agoA CIF file with multiple structures now can be processed (multiple documents are...
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 a2be9bc6-48de-4e38-9406-05402d4bc13c

8 years agoRuby dialog behaves strange when specifying pre- and post-production scripts. Fixed.
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 a2be9bc6-48de-4e38-9406-05402d4bc13c

8 years agoRuby modal dialog causes crash sometimes on activation. Fixed (hopefully)
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 a2be9bc6-48de-4e38-9406-05402d4bc13c

8 years agoUpgraded to svn 1.7
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 a2be9bc6-48de-4e38-9406-05402d4bc13c

8 years agoRuby: from_dump was not working because String#each is no longer implemented. Fixed.
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 a2be9bc6-48de-4e38-9406-05402d4bc13c

8 years agoRuby: stop timer before showing error dialog
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 a2be9bc6-48de-4e38-9406-05402d4bc13c

8 years agoSome modification on the documents
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 a2be9bc6-48de-4e38-9406-05402d4bc13c

9 years agoHandling of the surface normals was incomplete. Fixed.
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 a2be9bc6-48de-4e38-9406-05402d4bc13c

9 years agoFixed crash on closing a modified window with a close box. (Mac only)
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 a2be9bc6-48de-4e38-9406-05402d4bc13c

9 years agoOn create_graphic with :poly argument, handling of the normal vectors is improved.
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 a2be9bc6-48de-4e38-9406-05402d4bc13c

9 years agoVersion 1.0b3
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 a2be9bc6-48de-4e38-9406-05402d4bc13c

9 years agoMolecule#display was not working.
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 a2be9bc6-48de-4e38-9406-05402d4bc13c

9 years agoHg and Tl are missing in LanL2DZ.txt
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 a2be9bc6-48de-4e38-9406-05402d4bc13c

9 years agoCrash if Molby is invoked by dragging & dropping a LOG file. Fixed.
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 a2be9bc6-48de-4e38-9406-05402d4bc13c

9 years agoThe settings in the MO surface dialog is now kept after closing the dialog
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 a2be9bc6-48de-4e38-9406-05402d4bc13c

9 years agoHitting Return in non-modal Ruby dialog now does not cause closing the window
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 a2be9bc6-48de-4e38-9406-05402d4bc13c

9 years agoMolecule#on_modify is called during interrupt checking, which causes Ruby exception...
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 a2be9bc6-48de-4e38-9406-05402d4bc13c

9 years agoClean up code for selecting table row in the Ruby dialog
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 a2be9bc6-48de-4e38-9406-05402d4bc13c

9 years agoMolecule#on_modified is not called when undo is disabled
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 a2be9bc6-48de-4e38-9406-05402d4bc13c

9 years agoRuby#listen is now obsolete, and the message mechanism of Ruby dialog is reworked.
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 a2be9bc6-48de-4e38-9406-05402d4bc13c

9 years agoRuby dialog class is being restructured. The source does compile, but something may...
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 a2be9bc6-48de-4e38-9406-05402d4bc13c

9 years agoKeyboard focus issues in Ruby dialog is (hopefully) improved.
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 a2be9bc6-48de-4e38-9406-05402d4bc13c

9 years agoRuby Dialog is rewritten with the use of modalwindow.cpp. The handling of menus is...
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 a2be9bc6-48de-4e38-9406-05402d4bc13c

9 years agoImplement loading/saving of graphiobjects from/to mbsf files.
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 a2be9bc6-48de-4e38-9406-05402d4bc13c

9 years agoClean up the ruby_bind.c file (particularly definition of Molecule methods)
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 a2be9bc6-48de-4e38-9406-05402d4bc13c

9 years agoMolecule#insert_graphic is implemented. create/insert/remove_graphic are now undoable...
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 a2be9bc6-48de-4e38-9406-05402d4bc13c

9 years agoIn the 'Show MO surface' dialog, the labels for the NBO-related orbitals are now...
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 a2be9bc6-48de-4e38-9406-05402d4bc13c

9 years agoIn the 'Show MO surface' dialog, the labels for the NBO-related orbitals are now...
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 a2be9bc6-48de-4e38-9406-05402d4bc13c

9 years agoThe same problem as r564 was still present during local GAMESS execution. Fixed ...
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 a2be9bc6-48de-4e38-9406-05402d4bc13c

9 years agoOn importing Gamess log file, 'energy' property values are sometimes set incorrectly...
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 a2be9bc6-48de-4e38-9406-05402d4bc13c

9 years agoIO#gets_any_eol (called from the customized version of IO#gets) was broken.
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 a2be9bc6-48de-4e38-9406-05402d4bc13c

9 years ago'Show MO Surface' is expanded so that the natural orbitals (calculated by NBO) can...
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 a2be9bc6-48de-4e38-9406-05402d4bc13c

9 years agoimport_nbo_log is being implemented (not working yet)
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 a2be9bc6-48de-4e38-9406-05402d4bc13c

9 years agoDRC log from GAMESS can be imported now
toshinagata1964 [Fri, 25 Jul 2014 07:34:05 +0000 (07:34 +0000)]
DRC log from GAMESS can be imported now

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@560 a2be9bc6-48de-4e38-9406-05402d4bc13c

9 years agoMolecule#export_graphic is also implemented in the command line version (does nothing...
toshinagata1964 [Tue, 22 Jul 2014 09:52:18 +0000 (09:52 +0000)]
Molecule#export_graphic is also implemented in the command line version (does nothing though)

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@559 a2be9bc6-48de-4e38-9406-05402d4bc13c

9 years agoexport_graphic is implemented as a Ruby command
toshinagata1964 [Fri, 11 Jul 2014 11:16:36 +0000 (11:16 +0000)]
export_graphic is implemented as a Ruby command

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@558 a2be9bc6-48de-4e38-9406-05402d4bc13c

9 years agoOn exporting graphics, resolution and background color can be specified
toshinagata1964 [Wed, 2 Jul 2014 08:54:33 +0000 (08:54 +0000)]
On exporting graphics, resolution and background color can be specified

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@557 a2be9bc6-48de-4e38-9406-05402d4bc13c

9 years agoFix crash in MO surface window when F orbitals are included
toshinagata1964 [Tue, 1 Jul 2014 16:06:23 +0000 (16:06 +0000)]
Fix crash in MO surface window when F orbitals are included

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@556 a2be9bc6-48de-4e38-9406-05402d4bc13c

9 years agoThe electron density surface can be drawn by create_surface(:total_density).
toshinagata1964 [Sun, 29 Jun 2014 14:39:58 +0000 (14:39 +0000)]
The electron density surface can be drawn by create_surface(:total_density).

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@555 a2be9bc6-48de-4e38-9406-05402d4bc13c

9 years agoThe MO information is now stored in the mbsf file.
toshinagata1964 [Thu, 26 Jun 2014 10:29:48 +0000 (10:29 +0000)]
The MO information is now stored in the mbsf file.

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@554 a2be9bc6-48de-4e38-9406-05402d4bc13c

9 years agoThe extra property values are now saved into the mbsf files.
toshinagata1964 [Wed, 25 Jun 2014 11:40:38 +0000 (11:40 +0000)]
The extra property values are now saved into the mbsf files.

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@553 a2be9bc6-48de-4e38-9406-05402d4bc13c

10 years agoShow MO Surface dialog is updated (hopefully improved)
toshinagata1964 [Thu, 19 Jun 2014 10:50:59 +0000 (10:50 +0000)]
Show MO Surface dialog is updated (hopefully improved)

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@552 a2be9bc6-48de-4e38-9406-05402d4bc13c

10 years agoShow MO Surface dialog is implemented.
toshinagata1964 [Thu, 19 Jun 2014 05:50:27 +0000 (05:50 +0000)]
Show MO Surface dialog is implemented.

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@551 a2be9bc6-48de-4e38-9406-05402d4bc13c

10 years agoHandling of Ruby subwindows (non-modal dialogs) is being improved (not yet complete)
toshinagata1964 [Wed, 18 Jun 2014 15:46:55 +0000 (15:46 +0000)]
Handling of Ruby subwindows (non-modal dialogs) is being improved (not yet complete)

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@550 a2be9bc6-48de-4e38-9406-05402d4bc13c

10 years ago'Show Energy' window is implemented.
toshinagata1964 [Wed, 18 Jun 2014 11:06:42 +0000 (11:06 +0000)]
'Show Energy' window is implemented.

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@549 a2be9bc6-48de-4e38-9406-05402d4bc13c

10 years agoOn importing Gamess output, the energy values are read and set as the property.
toshinagata1964 [Sat, 14 Jun 2014 11:15:57 +0000 (11:15 +0000)]
On importing Gamess output, the energy values are read and set as the property.

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@548 a2be9bc6-48de-4e38-9406-05402d4bc13c

10 years agoExtra properties (assignable for each frame) are introduced.
toshinagata1964 [Fri, 13 Jun 2014 11:35:44 +0000 (11:35 +0000)]
Extra properties (assignable for each frame) are introduced.

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@547 a2be9bc6-48de-4e38-9406-05402d4bc13c

10 years agoset_surface_attr now accepts attributes :color and :color0. The behavior of set_surfa...
toshinagata1964 [Sun, 8 Jun 2014 15:37:09 +0000 (15:37 +0000)]
set_surface_attr now accepts attributes :color and :color0. The behavior of set_surface_attr for negative threshold is improved.

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@546 a2be9bc6-48de-4e38-9406-05402d4bc13c

10 years agoThe atomic radii for graphical display are corrected; the van der Waals radii are...
toshinagata1964 [Thu, 5 Jun 2014 04:03:41 +0000 (04:03 +0000)]
The atomic radii for graphical display are corrected; the van der Waals radii are used wherever available, otherwise suitable radii are derived from the covalent radii.

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@545 a2be9bc6-48de-4e38-9406-05402d4bc13c

10 years agocreate_surface is somewhat improved (looks like working)
toshinagata1964 [Tue, 27 May 2014 15:30:22 +0000 (15:30 +0000)]
create_surface is somewhat improved (looks like working)

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@544 a2be9bc6-48de-4e38-9406-05402d4bc13c

10 years agoReference to the Molby paper is added to the document
toshinagata1964 [Tue, 27 May 2014 13:25:22 +0000 (13:25 +0000)]
Reference to the Molby paper is added to the document

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@543 a2be9bc6-48de-4e38-9406-05402d4bc13c