OSDN Git Service
Toshi Nagata [Tue, 15 Nov 2022 15:07:13 +0000 (00:07 +0900)]
Win: Fix runtime crash when settings file has wrong encoding
Toshi Nagata [Sun, 30 Oct 2022 08:25:38 +0000 (17:25 +0900)]
MO surface display is improved
Toshi Nagata [Tue, 25 Oct 2022 14:46:28 +0000 (23:46 +0900)]
Copyright and License description for JANPA are included
Toshi Nagata [Tue, 25 Oct 2022 14:28:11 +0000 (23:28 +0900)]
Desciption of LHO/AHO is improved
Toshi Nagata [Thu, 20 Oct 2022 12:21:42 +0000 (21:21 +0900)]
Show MO Surface dialog is improved
Toshi Nagata [Sun, 16 Oct 2022 14:28:39 +0000 (23:28 +0900)]
Description of JANPA orbitals is improved (distinction between LP and core)
Toshi Nagata [Sun, 16 Oct 2022 12:30:42 +0000 (21:30 +0900)]
Importing JANPA log is improved
Toshi Nagata [Sun, 16 Oct 2022 07:27:02 +0000 (16:27 +0900)]
F/F7/G/G9 orbitals are implemented
Toshi Nagata [Sun, 16 Oct 2022 02:18:04 +0000 (11:18 +0900)]
Molden import: handling of spherical functions is improved
Toshi Nagata [Sun, 16 Oct 2022 02:04:06 +0000 (11:04 +0900)]
Start implementing 'additional exponent' for JANPA output
Toshi Nagata [Mon, 10 Oct 2022 14:12:53 +0000 (23:12 +0900)]
Checking Java availability is improved
Toshi Nagata [Mon, 10 Oct 2022 13:59:21 +0000 (22:59 +0900)]
call_subprocess now accepts an array of arguments, so that arguments containing spaces can be used without quotation
Toshi Nagata [Sun, 9 Oct 2022 09:28:54 +0000 (18:28 +0900)]
MSW: closing console->molecule was causing crash. Hopefully fixed.
Toshi Nagata [Sun, 9 Oct 2022 03:38:59 +0000 (12:38 +0900)]
Improve JANPA integration: show orbital descriptions etc.
Toshi Nagata [Sun, 2 Oct 2022 14:52:47 +0000 (23:52 +0900)]
Start implementing JANPA integration with Psi4
Toshi Nagata [Sat, 1 Oct 2022 06:43:36 +0000 (15:43 +0900)]
Fix the horizontal scale of Show Energy window
Toshi Nagata [Sat, 1 Oct 2022 06:43:01 +0000 (15:43 +0900)]
hartree_to_kcal() and similar methods are implemented
Toshi Nagata [Sat, 1 Oct 2022 06:39:52 +0000 (15:39 +0900)]
Psi4 export: 'Select Path' renamed to 'Select Folder'
Toshi Nagata [Thu, 29 Sep 2022 14:44:15 +0000 (23:44 +0900)]
Psi4 export: symmetry, center-of-mass move, reorient controls are added
Toshi Nagata [Thu, 29 Sep 2022 14:43:12 +0000 (23:43 +0900)]
Rotation by slider shows the rotation angle (and snap to the multiples of 15 deg)
Toshi Nagata [Wed, 28 Sep 2022 14:26:23 +0000 (23:26 +0900)]
Fix the description of wxWidgets copyright
Toshi Nagata [Wed, 28 Sep 2022 13:23:02 +0000 (22:23 +0900)]
Edit GAMESS/Psi4 input was not working correctly (Enter is ignored). Fixed.
Toshi Nagata [Tue, 27 Sep 2022 13:29:35 +0000 (22:29 +0900)]
Check wx version for wxUpdateUIEvent::IsCheckable()
Toshi Nagata [Sun, 25 Sep 2022 14:24:59 +0000 (23:24 +0900)]
Handling of Psi4 execution GUI is improved
Toshi Nagata [Sun, 25 Sep 2022 14:24:27 +0000 (23:24 +0900)]
Handling of script menu items are improved (hopefully)
Toshi Nagata [Sun, 25 Sep 2022 10:53:08 +0000 (19:53 +0900)]
Psi4 execution is improved (avoid duplicate import of geometries etc.)
Toshi Nagata [Sat, 24 Sep 2022 14:29:07 +0000 (23:29 +0900)]
Psi4 import is improved (nalpha and nbeta are correctly imported, etc.)
Toshi Nagata [Sat, 24 Sep 2022 10:43:08 +0000 (19:43 +0900)]
Export and execute Psi4 is implemented
Toshi Nagata [Sat, 24 Sep 2022 03:05:02 +0000 (12:05 +0900)]
Importing Psi4 output is implemented (experimental)
Toshi Nagata [Mon, 19 Sep 2022 08:00:21 +0000 (17:00 +0900)]
Xcode project is updated for making release build of MolbyMacLegacy
Toshi Nagata [Mon, 19 Sep 2022 07:33:59 +0000 (16:33 +0900)]
MyListCtrl_orig files are removed
Toshi Nagata [Mon, 19 Sep 2022 07:31:07 +0000 (16:31 +0900)]
Compiler warnings are mostly removed.
Toshi Nagata [Mon, 19 Sep 2022 03:48:25 +0000 (12:48 +0900)]
Handling key and mouse events in listctrl is improved
Toshi Nagata [Sun, 18 Sep 2022 15:38:26 +0000 (00:38 +0900)]
OSX: set the system option for file dialog
Toshi Nagata [Sun, 18 Sep 2022 15:37:47 +0000 (00:37 +0900)]
MyToggleButton is aware of the activeness of the window
Toshi Nagata [Sun, 18 Sep 2022 15:35:12 +0000 (00:35 +0900)]
docview.cpp is removed from OSX/MSW build
Toshi Nagata [Sun, 18 Sep 2022 15:34:18 +0000 (00:34 +0900)]
Fix typo in the document
Toshi Nagata [Sun, 18 Sep 2022 15:33:52 +0000 (00:33 +0900)]
Font of ruby dialog is now correctly set
Toshi Nagata [Sun, 18 Sep 2022 15:32:41 +0000 (00:32 +0900)]
The scroll position of the atom list is always reset after any change. Fixed.
Toshi Nagata [Sun, 18 Sep 2022 15:27:07 +0000 (00:27 +0900)]
Handling and scroll and activation is improved
Toshi Nagata [Sun, 18 Sep 2022 15:24:37 +0000 (00:24 +0900)]
API of open_auxiliary_window is changed, so that they do not have 'default' buttons
Toshi Nagata [Sat, 17 Sep 2022 14:59:08 +0000 (23:59 +0900)]
Win: high resolution display is implemented
Toshi Nagata [Sat, 17 Sep 2022 07:56:25 +0000 (16:56 +0900)]
Handling is selection in table views is improved
Toshi Nagata [Thu, 15 Sep 2022 13:40:24 +0000 (22:40 +0900)]
Display of new listctrl is mostly working; editing is not working yet
Toshi Nagata [Tue, 13 Sep 2022 12:59:18 +0000 (21:59 +0900)]
OpenGL canvas is updated for supporting high-res display
Toshi Nagata [Mon, 12 Sep 2022 14:13:14 +0000 (23:13 +0900)]
Mac target is now buildable (not working yet)
Toshi Nagata [Sun, 11 Sep 2022 13:33:31 +0000 (22:33 +0900)]
Start writing new MyListCtrl
Toshi Nagata [Sun, 11 Sep 2022 13:31:48 +0000 (22:31 +0900)]
MyListCtrl.{cpp,h} are renamed to MyListCtrl_orig
Toshi Nagata [Sun, 4 Sep 2022 08:39:57 +0000 (17:39 +0900)]
Prepare for migration to wxWidgets3.2 (only for Mac; it is not working yet)
Toshi Nagata [Wed, 23 Feb 2022 04:36:36 +0000 (13:36 +0900)]
Handling of IntGroup's in some Molecule methods are improved.
Toshi Nagata [Wed, 23 Feb 2022 03:04:42 +0000 (12:04 +0900)]
Copy section from GAMESS output keeps the information about the last handled file
Toshi Nagata [Sat, 12 Feb 2022 13:17:34 +0000 (22:17 +0900)]
On creating GAMESS input, use internal flag must be valid for SADPOINT and IRC runs
Toshi Nagata [Fri, 11 Feb 2022 06:17:03 +0000 (15:17 +0900)]
SADPOINT and IRC runtypes are now implemented in Create GAMESS dialog.
Toshi Nagata [Fri, 11 Feb 2022 05:47:58 +0000 (14:47 +0900)]
Avoid opening files during execution of other Ruby script
Toshi Nagata [Fri, 11 Feb 2022 05:06:17 +0000 (14:06 +0900)]
Mac: Molby_command target is removed.
Toshi Nagata [Fri, 28 Jan 2022 15:14:00 +0000 (00:14 +0900)]
Calling subprocess was (still) having problems. Hopefully fixed.
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-
05402d4bc13c
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
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
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
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
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
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
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
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
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
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
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
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
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