OSDN Git Service
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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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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toshinagata1964 [Thu, 22 May 2014 00:20:05 +0000 (00:20 +0000)]
Handling of Gaussian fchk files was causing problems. Fixed.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@542
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toshinagata1964 [Wed, 21 May 2014 15:56:38 +0000 (15:56 +0000)]
Creating MO surface is improved (not much tested yet)
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@541
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toshinagata1964 [Tue, 20 May 2014 14:29:03 +0000 (14:29 +0000)]
Start implementing MO surface display: Molecule.create_surface(mo_index) is working, but not good yet
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@540
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toshinagata1964 [Sat, 26 Apr 2014 13:43:30 +0000 (13:43 +0000)]
Ruby: get_mo_coefficients and get_mo_energy are implemented. The atomic coordinates are no longer cached within the MO information. Windows: on creating the cube file, the format of the floating point numbers is changed (exponent is 2-digits instead of 3-digits)
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@539
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toshinagata1964 [Sat, 26 Apr 2014 03:26:48 +0000 (03:26 +0000)]
Version 1.0b2
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@537
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toshinagata1964 [Sat, 26 Apr 2014 02:58:35 +0000 (02:58 +0000)]
MSW: document_home is modified to use the Windows API, instead of hard-coded path (which was wrong on Windows Vista and later)
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@536
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toshinagata1964 [Sat, 26 Apr 2014 02:37:59 +0000 (02:37 +0000)]
Mac: 'Window' menu is implemented.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@535
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toshinagata1964 [Fri, 25 Apr 2014 11:26:58 +0000 (11:26 +0000)]
backquote in MSW is not working well (still under investigation)
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@534
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toshinagata1964 [Fri, 25 Apr 2014 05:18:32 +0000 (05:18 +0000)]
Setting the 'Scratch' directory is sorted out.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@533
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toshinagata1964 [Fri, 25 Apr 2014 05:17:57 +0000 (05:17 +0000)]
MSW: when the program is started twice, the second invocation was causing crash. Hopefully fixed.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@532
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toshinagata1964 [Thu, 24 Apr 2014 16:44:28 +0000 (16:44 +0000)]
Running GAMESS causes trouble when the temporary directory has a whitespace within the path string (not working yet)
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@531
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toshinagata1964 [Thu, 24 Apr 2014 11:45:15 +0000 (11:45 +0000)]
Running GAMESS locally on Windows is in trouble (still working on it)
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@530
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toshinagata1964 [Wed, 23 Apr 2014 15:32:04 +0000 (15:32 +0000)]
In reading MM/MD parameters, check criteria for duplicate parameters are somewhat relaxed (i.e. comparison of floating numbers is allowed for rounding errors)
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@529
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toshinagata1964 [Wed, 23 Apr 2014 11:43:16 +0000 (11:43 +0000)]
Building on MSW caused 'missing DLL' problems.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@528
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toshinagata1964 [Fri, 11 Apr 2014 11:32:26 +0000 (11:32 +0000)]
Symmetry Operations dialog was not working for setting new symmetry. Fixed.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@527
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toshinagata1964 [Thu, 10 Apr 2014 11:12:52 +0000 (11:12 +0000)]
GAMESS execution from Ruby script is improved (not quite well yet)
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@526
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toshinagata1964 [Fri, 4 Apr 2014 11:21:15 +0000 (11:21 +0000)]
GAMESS dialog is modified so that manual editing is possible. (Still not quite consistent though.)
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@525
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toshinagata1964 [Thu, 3 Apr 2014 14:41:54 +0000 (14:41 +0000)]
sqrt out-of-range error is now avoided in docking a fragment
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@524
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toshinagata1964 [Thu, 3 Apr 2014 14:40:51 +0000 (14:40 +0000)]
Cleaning up the documents and build scripts (xcode)
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@523
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toshinagata1964 [Fri, 28 Mar 2014 11:14:37 +0000 (11:14 +0000)]
Build scripts are updated (contd)
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@521
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toshinagata1964 [Fri, 28 Mar 2014 11:07:21 +0000 (11:07 +0000)]
Build scripts are updated; now the zip files are created every time after the release builds are made
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@520
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toshinagata1964 [Fri, 28 Mar 2014 06:45:19 +0000 (06:45 +0000)]
Document is updated; the Japanese version of GPL text is now in html format.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@519
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toshinagata1964 [Fri, 28 Mar 2014 05:44:00 +0000 (05:44 +0000)]
Ruby: $error_history global variable is introduced, which retains the error messages on script execution.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@518
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toshinagata1964 [Fri, 28 Mar 2014 05:26:44 +0000 (05:26 +0000)]
Handling of string encoding in Ruby scripts is improved.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@517
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toshinagata1964 [Fri, 28 Mar 2014 05:25:57 +0000 (05:25 +0000)]
Xtal: bonds and angles dialog had wrong description of the symmetry operations.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@516
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toshinagata1964 [Fri, 28 Mar 2014 01:27:23 +0000 (01:27 +0000)]
Ruby errinfo should be cleared before beginning new evalutation
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@515
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toshinagata1964 [Fri, 28 Mar 2014 01:26:56 +0000 (01:26 +0000)]
History invocation in Molby Console may crash when nil is the result
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@514
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toshinagata1964 [Thu, 27 Mar 2014 01:10:17 +0000 (01:10 +0000)]
Embedded Ruby: problems with encoding is being fixed (not complete yet?)
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@513
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toshinagata1964 [Wed, 26 Mar 2014 02:36:22 +0000 (02:36 +0000)]
Clean up some of the sources
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@512
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toshinagata1964 [Wed, 26 Mar 2014 02:33:45 +0000 (02:33 +0000)]
Undo action for the 'create_bond' action was incorrect, causing crash.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@511
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toshinagata1964 [Wed, 26 Mar 2014 00:01:22 +0000 (00:01 +0000)]
Document: the Japanese version of the Steps 8 and 10 are completed.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@510
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toshinagata1964 [Tue, 25 Mar 2014 15:25:22 +0000 (15:25 +0000)]
Document: the Japanese version of the Steps 8 and 10 are being written.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@509
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toshinagata1964 [Tue, 25 Mar 2014 11:10:53 +0000 (11:10 +0000)]
A couple of bugfix in the Document. The version number is set to 1.0b1.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@508
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toshinagata1964 [Tue, 25 Mar 2014 00:51:21 +0000 (00:51 +0000)]
Table view on Mac sometimes crashes. Hopefully fixed (I am not sure)
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@507
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toshinagata1964 [Tue, 25 Mar 2014 00:09:17 +0000 (00:09 +0000)]
Document figures in Step 11 are updated
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@506
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toshinagata1964 [Mon, 24 Mar 2014 23:51:25 +0000 (23:51 +0000)]
Document figures in Step 9 are updated.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@505
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toshinagata1964 [Mon, 24 Mar 2014 16:59:49 +0000 (16:59 +0000)]
Document figures in Step 7 are updated.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@504
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toshinagata1964 [Mon, 24 Mar 2014 16:33:58 +0000 (16:33 +0000)]
Document figures for Step 6 are updated
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@503
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toshinagata1964 [Mon, 24 Mar 2014 16:04:58 +0000 (16:04 +0000)]
Document figures in Step 5 are updated
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@502
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toshinagata1964 [Mon, 24 Mar 2014 14:41:34 +0000 (14:41 +0000)]
Document figures for part 3 and 4 are updated
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@501
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toshinagata1964 [Mon, 24 Mar 2014 11:43:44 +0000 (11:43 +0000)]
Document: figures in Step Two are updated
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@500
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toshinagata1964 [Mon, 24 Mar 2014 11:10:24 +0000 (11:10 +0000)]
Document: figures in Step One are updated
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@499
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toshinagata1964 [Mon, 24 Mar 2014 10:49:54 +0000 (10:49 +0000)]
Document is being updated.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@498
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toshinagata1964 [Mon, 24 Mar 2014 10:49:29 +0000 (10:49 +0000)]
VdW exclusion regarding pi-anchors is slightly changed.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@497
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toshinagata1964 [Mon, 24 Mar 2014 09:57:26 +0000 (09:57 +0000)]
Guess UFF parameters dialog is improved.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@496
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toshinagata1964 [Mon, 24 Mar 2014 09:56:06 +0000 (09:56 +0000)]
Vdw exclusion failed when pi-anchors were present.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@495
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toshinagata1964 [Mon, 24 Mar 2014 04:36:37 +0000 (04:36 +0000)]
The subprocess handling is (hopefully) improved.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@494
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toshinagata1964 [Sun, 23 Mar 2014 16:37:41 +0000 (16:37 +0000)]
Z matrix import is implemented.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@493
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toshinagata1964 [Sun, 23 Mar 2014 16:37:18 +0000 (16:37 +0000)]
Some coordination motifs are included in the predefined fragments.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@492
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toshinagata1964 [Sun, 23 Mar 2014 16:28:55 +0000 (16:28 +0000)]
Some add/delete operation caused unexpected termination.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@491
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