OSDN Git Service
toshinagata1964 [Thu, 3 May 2012 04:04:39 +0000 (04:04 +0000)]
Ruby: Kernel.lookup_menu is implemented.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@190
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toshinagata1964 [Thu, 3 May 2012 03:19:34 +0000 (03:19 +0000)]
LAMatrix.multiply was not working correctly when on-the-fly size conversion was required. Fixed.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@189
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toshinagata1964 [Wed, 2 May 2012 10:00:56 +0000 (10:00 +0000)]
Execute Script command was broken. Fixed.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@188
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toshinagata1964 [Thu, 29 Mar 2012 11:18:56 +0000 (11:18 +0000)]
CIF import may fail when _geom_bond_site_symmetry_1 field is missing. Fixed.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@187
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toshinagata1964 [Thu, 1 Mar 2012 13:50:30 +0000 (13:50 +0000)]
Figures for the document are added
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@186
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toshinagata1964 [Sun, 26 Feb 2012 07:54:03 +0000 (07:54 +0000)]
Document was written for the collaboration with other quantum chemistry softwares.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@185
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toshinagata1964 [Sun, 26 Feb 2012 07:50:23 +0000 (07:50 +0000)]
.log and .out are both accepted as the extension of the Gaussian and GAMESS log files.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@184
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toshinagata1964 [Sat, 11 Feb 2012 15:03:36 +0000 (15:03 +0000)]
update_version.rb is improved.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@183
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toshinagata1964 [Sat, 11 Feb 2012 14:34:15 +0000 (14:34 +0000)]
version 0.6.2
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@181
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toshinagata1964 [Wed, 1 Feb 2012 15:57:45 +0000 (15:57 +0000)]
Document is updated to include new graphic objects in the model view.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@180
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toshinagata1964 [Tue, 31 Jan 2012 10:04:29 +0000 (10:04 +0000)]
Ruby: Molecule#make_front, set_name, get_view_rotation, get_view_scale, get_view_translation, set_view_rotation, set_view_scale, set_view_translation, set_graphic_color, hide_graphic, show_graphic are implemented.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@179
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toshinagata1964 [Mon, 30 Jan 2012 16:39:24 +0000 (16:39 +0000)]
Drawing custom graphics on the model view is being implemented.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@178
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toshinagata1964 [Mon, 30 Jan 2012 10:59:30 +0000 (10:59 +0000)]
Ruby Dialog: modeless dialog is now implemented; interval timer is implemented. Ruby: $KCODE is set on startup, and coding:{shift-jis, utf-8} is recognized as the source code encoding (for executing script from file). Molecule#all returns IntGroup[0] when the molecule is empty (it should return IntGroup[]), which causes crash on Molecule#delete.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@177
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toshinagata1964 [Tue, 17 Jan 2012 09:17:08 +0000 (09:17 +0000)]
Dialog#layout: the :align and :vertical_align options can now be specified as item attributes
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@176
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toshinagata1964 [Tue, 17 Jan 2012 08:06:49 +0000 (08:06 +0000)]
The separator line in the Ruby Dialog was not working correctly.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@175
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toshinagata1964 [Tue, 17 Jan 2012 06:42:55 +0000 (06:42 +0000)]
Vector3D and Transform objects are converted to LAMatrix object with dimensions 3 or 4 depending upon the context.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@174
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toshinagata1964 [Mon, 16 Jan 2012 10:45:21 +0000 (10:45 +0000)]
LAMatrix#new errornously allows matrix with dimension 0. Fixed.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@173
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toshinagata1964 [Mon, 16 Jan 2012 10:43:56 +0000 (10:43 +0000)]
AtomRef#molecule is implemented.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@172
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toshinagata1964 [Mon, 16 Jan 2012 10:13:37 +0000 (10:13 +0000)]
Empty Console Window command is implemented.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@171
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toshinagata1964 [Fri, 13 Jan 2012 11:07:55 +0000 (11:07 +0000)]
LAMatrix.multiply was not working correctly when the first argument is a scalar. Fixed.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@170
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toshinagata1964 [Thu, 22 Dec 2011 11:32:49 +0000 (11:32 +0000)]
General matrix calculation (LAMatrix class in Ruby) is implemented. Seems to be working.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@169
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toshinagata1964 [Wed, 21 Dec 2011 00:40:23 +0000 (00:40 +0000)]
Some of the document figures are updated.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@168
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toshinagata1964 [Wed, 21 Dec 2011 00:02:41 +0000 (00:02 +0000)]
General matrix calculation is being implemented (still on the way)
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@167
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toshinagata1964 [Tue, 20 Dec 2011 23:53:21 +0000 (23:53 +0000)]
Figures in the MD section of the document are added.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@166
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toshinagata1964 [Tue, 20 Dec 2011 10:48:33 +0000 (10:48 +0000)]
In the document, navigation between the English/Japanese versions is possible in most pages.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@165
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toshinagata1964 [Tue, 20 Dec 2011 09:00:53 +0000 (09:00 +0000)]
Document for MD calculation is written.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@164
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toshinagata1964 [Mon, 19 Dec 2011 10:24:13 +0000 (10:24 +0000)]
The "log file" field is set to blank unless explicitly set by the user.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@163
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toshinagata1964 [Mon, 19 Dec 2011 10:23:10 +0000 (10:23 +0000)]
Document for MD calculation is being written.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@162
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toshinagata1964 [Wed, 7 Dec 2011 11:07:33 +0000 (11:07 +0000)]
The structure Mat33 and Transform are now column-first arrangement (no change on Ruby interface and mbsf file format)
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@161
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toshinagata1964 [Wed, 30 Nov 2011 11:10:35 +0000 (11:10 +0000)]
Rms of crystallographic parameters (from the CIF file) are now kept in the molecule. Copying/saving of such parameters are not yet supported.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@160
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toshinagata1964 [Wed, 30 Nov 2011 04:59:56 +0000 (04:59 +0000)]
Memo update for 0.6.1; also updated molby.iss for building Windows executable.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@159
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toshinagata1964 [Sat, 26 Nov 2011 16:18:03 +0000 (16:18 +0000)]
Version 0.6.1
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@158
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toshinagata1964 [Sat, 26 Nov 2011 16:15:44 +0000 (16:15 +0000)]
Document on ring fusion capability is written.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@157
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toshinagata1964 [Sat, 26 Nov 2011 16:15:00 +0000 (16:15 +0000)]
Selection after ring fusion by 'double-click and type-in' now includes all atoms in the newly formed ring.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@156
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toshinagata1964 [Sat, 26 Nov 2011 11:11:31 +0000 (11:11 +0000)]
Behavior of paste is improved when two dangling bonds are present in the fragment and the target molecule (i.e. ring fusion does work)
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@155
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toshinagata1964 [Sat, 26 Nov 2011 07:25:35 +0000 (07:25 +0000)]
Some typical cyclic structures as well as solvent boxes are now accessible from 'Open Predefined' menu.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@154
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toshinagata1964 [Fri, 25 Nov 2011 09:31:13 +0000 (09:31 +0000)]
Ruby: Molecule object is now unique to each open molecule, i.e. the same Molecule object is returned when requested for the same molecule.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@153
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toshinagata1964 [Wed, 23 Nov 2011 16:08:17 +0000 (16:08 +0000)]
Ring fusion (e.g. expanding benzene to naphthalene) is implemented; still experimental, but seems to be working.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@152
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toshinagata1964 [Tue, 22 Nov 2011 11:59:39 +0000 (11:59 +0000)]
__FILE__ is now set to the script file during execute_script.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@151
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toshinagata1964 [Mon, 31 Oct 2011 06:22:35 +0000 (06:22 +0000)]
Some cleanup to suppress warnings
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@150
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toshinagata1964 [Mon, 31 Oct 2011 06:10:41 +0000 (06:10 +0000)]
CIF import is improved, so that bonds including the calculated hydrogen atoms are created by guess.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@149
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toshinagata1964 [Mon, 31 Oct 2011 05:26:04 +0000 (05:26 +0000)]
Ruby: Molecule#find_close_atoms is implemented.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@148
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toshinagata1964 [Fri, 21 Oct 2011 00:45:13 +0000 (00:45 +0000)]
Enable undo for importing pdb and dcd.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@147
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toshinagata1964 [Wed, 19 Oct 2011 07:56:10 +0000 (07:56 +0000)]
Import/export of dcd format is implemented.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@146
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toshinagata1964 [Wed, 19 Oct 2011 07:55:18 +0000 (07:55 +0000)]
Creating AMBER input now allows to select between AMBER8 (also for NAMD) and AMBER11 formats.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@145
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toshinagata1964 [Sat, 15 Oct 2011 15:07:41 +0000 (15:07 +0000)]
Version 0.6
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@143
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toshinagata1964 [Sat, 15 Oct 2011 14:00:33 +0000 (14:00 +0000)]
On Windows, Molby::{Mbsf,Resource,Script}Path return slash-separated strings instead of backslash-separated strings.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@142
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toshinagata1964 [Thu, 13 Oct 2011 11:57:37 +0000 (11:57 +0000)]
The solvate command does not correctly remove conflicting solvent molecules. Fixed.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@141
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toshinagata1964 [Thu, 13 Oct 2011 11:56:48 +0000 (11:56 +0000)]
Ruby: find_conflicts now exclude atom pairs separated by 0-3 bonds.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@140
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toshinagata1964 [Thu, 13 Oct 2011 00:27:00 +0000 (00:27 +0000)]
export_prmtop can now be used from script
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@139
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toshinagata1964 [Wed, 12 Oct 2011 16:13:25 +0000 (16:13 +0000)]
Merging molecule was resulting in strange order of merged parameters. Fixed.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@138
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toshinagata1964 [Wed, 12 Oct 2011 16:12:42 +0000 (16:12 +0000)]
Occasional crash on merging molecules is fixed. (Duplicating parameters was causing problems.)
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@137
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toshinagata1964 [Wed, 12 Oct 2011 10:38:37 +0000 (10:38 +0000)]
Some solvent box are included in Scripts/mbsf folder. MolbyResourcePath is now called Molby::ResourcePath (old name is still usable for backward compatibility). Molby::ScriptPath, Molby::MbsfPath are also implemented.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@136
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toshinagata1964 [Wed, 12 Oct 2011 10:14:07 +0000 (10:14 +0000)]
rotate_with_axis now can accept atom indices or names as the first three arguments.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@135
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toshinagata1964 [Wed, 12 Oct 2011 10:13:08 +0000 (10:13 +0000)]
Setting external forces during MM/MD is implemented.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@134
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toshinagata1964 [Tue, 11 Oct 2011 16:45:16 +0000 (16:45 +0000)]
Special parameters with atom indices were not working. Fixed.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@133
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toshinagata1964 [Tue, 11 Oct 2011 15:09:27 +0000 (15:09 +0000)]
Inserting/removing frames now work more consistently. The minimum number of frames is 1 instead of 0.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@132
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toshinagata1964 [Wed, 5 Oct 2011 15:45:32 +0000 (15:45 +0000)]
Atoms to be excluded from MM/MD calculations are now specified by mm_exclude instead of occupancy.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@131
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toshinagata1964 [Wed, 5 Oct 2011 14:44:26 +0000 (14:44 +0000)]
MM/MD calculation crashed when periodic cell is removed after calculation with non-nil cell. Fixed.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@130
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toshinagata1964 [Fri, 30 Sep 2011 16:02:19 +0000 (16:02 +0000)]
Makefile: "make depend" now creates a dependency file in the building directory.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@129
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toshinagata1964 [Fri, 30 Sep 2011 09:33:21 +0000 (09:33 +0000)]
On windows, Molecule#path, Molecule#dir does not work correctly when the path includes double-byte characters. Fixed. (MyMBConv.h added)
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@128
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toshinagata1964 [Fri, 30 Sep 2011 09:32:27 +0000 (09:32 +0000)]
On windows, Molecule#path, Molecule#dir does not work correctly when the path includes double-byte characters. Fixed.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@127
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toshinagata1964 [Fri, 30 Sep 2011 02:45:53 +0000 (02:45 +0000)]
After MD run, coordinates are copied back to the molecule even when MD stopped abnormally. MDArena#init_velocities and MDArena#scale_velocities are implemented.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@126
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toshinagata1964 [Fri, 30 Sep 2011 02:44:17 +0000 (02:44 +0000)]
During alchemical perturbation, graphite energy/forces were calculated incorrectly; fixed.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@125
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toshinagata1964 [Wed, 28 Sep 2011 11:47:14 +0000 (11:47 +0000)]
Implementation of alchemical perturbation seems to be working.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@124
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toshinagata1964 [Tue, 27 Sep 2011 23:05:08 +0000 (23:05 +0000)]
Experimental implementation of alchemical perturbation (not tested yet)
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@123
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toshinagata1964 [Mon, 26 Sep 2011 15:50:15 +0000 (15:50 +0000)]
Improve crd/mdcrd import.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@122
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toshinagata1964 [Mon, 26 Sep 2011 10:14:36 +0000 (10:14 +0000)]
The \'r_eq14\' parameter was not editable in the property table. Fixed.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@121
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toshinagata1964 [Mon, 26 Sep 2011 10:13:45 +0000 (10:13 +0000)]
Crash occurs when a Ruby exception is raised while editing property table. Fixed.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@120
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toshinagata1964 [Tue, 20 Sep 2011 11:49:19 +0000 (11:49 +0000)]
Mac: use pthread instead of SIGALRM for interval timer (experimental)
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@119
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toshinagata1964 [Sun, 18 Sep 2011 13:41:46 +0000 (13:41 +0000)]
Ruby: Molecule#dup now duplicates the unit cell, symmetry operations, and MD settings.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@118
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toshinagata1964 [Thu, 15 Sep 2011 10:29:51 +0000 (10:29 +0000)]
Remove \'build xxxxxxxx\' string from the version description.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@117
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toshinagata1964 [Wed, 14 Sep 2011 16:21:31 +0000 (16:21 +0000)]
AtomRef.exclusion causes bus error when the MDArena is not yet built. Fixed.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@116
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toshinagata1964 [Tue, 13 Sep 2011 16:17:53 +0000 (16:17 +0000)]
After loading the molecule, occupancy factors are checked, and if all atoms have zero occupancy then all are set to 1.0.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@115
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toshinagata1964 [Wed, 7 Sep 2011 16:00:28 +0000 (16:00 +0000)]
Remove some startup code when building a command line tool
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@114
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toshinagata1964 [Wed, 7 Sep 2011 15:59:51 +0000 (15:59 +0000)]
Exclude atoms with occupancy = 0 from MM/MD-graphite calculations
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@113
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toshinagata1964 [Tue, 6 Sep 2011 15:06:15 +0000 (15:06 +0000)]
Ruby command get_coord_from_frame(index, group=nil, cflag=nil) is implemented.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@112
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toshinagata1964 [Tue, 6 Sep 2011 10:24:16 +0000 (10:24 +0000)]
Exclude atoms with occupancy = 0 from MM/MD calculations
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@111
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toshinagata1964 [Tue, 6 Sep 2011 09:22:36 +0000 (09:22 +0000)]
Exclude atoms with occupancy = 0 from MM/MD calculations
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@110
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toshinagata1964 [Mon, 5 Sep 2011 10:06:12 +0000 (10:06 +0000)]
The (experimental) command line version does not compile; empty MainView_resizeToFit() is added to cmdtool_stubs.c.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@109
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toshinagata1964 [Thu, 1 Sep 2011 11:51:05 +0000 (11:51 +0000)]
The MO info table is renamed to MO energy, and the alpha and beta orbitals of same indices are shown in the same row.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@108
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toshinagata1964 [Wed, 31 Aug 2011 08:32:48 +0000 (08:32 +0000)]
MO import from GAMESS log file was broken
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@107
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toshinagata1964 [Wed, 31 Aug 2011 08:06:50 +0000 (08:06 +0000)]
Fchk import: zero is accepted as the number of alpha/beta electrons
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@106
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toshinagata1964 [Tue, 23 Aug 2011 09:59:21 +0000 (09:59 +0000)]
Memo update for version 0.5.6.2
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@104
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toshinagata1964 [Tue, 23 Aug 2011 09:49:47 +0000 (09:49 +0000)]
Fchk import was broken (enbug in 0.5.6.1); fixed.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@103
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toshinagata1964 [Fri, 19 Aug 2011 11:43:22 +0000 (11:43 +0000)]
Final compile date/time is shown in the 'About' window
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@102
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toshinagata1964 [Fri, 19 Aug 2011 11:42:45 +0000 (11:42 +0000)]
Importing mdcrd was still broken. Fixed (hopefully)
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@101
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toshinagata1964 [Fri, 5 Aug 2011 11:40:07 +0000 (11:40 +0000)]
Fix mdcrd import to allow coordinates using full 8 digits (like -123.456 or 1234.567)
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@100
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toshinagata1964 [Fri, 5 Aug 2011 11:38:52 +0000 (11:38 +0000)]
Occasional crash during minimization is fixed.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@99
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toshinagata1964 [Fri, 5 Aug 2011 11:38:11 +0000 (11:38 +0000)]
memo update
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@98
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toshinagata1964 [Wed, 3 Aug 2011 10:13:34 +0000 (10:13 +0000)]
memo update
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@96
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toshinagata1964 [Wed, 3 Aug 2011 10:12:54 +0000 (10:12 +0000)]
Loading GAMESS dat file now can be interrupted by ESC.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@95
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toshinagata1964 [Wed, 3 Aug 2011 10:12:02 +0000 (10:12 +0000)]
Occasionally, termination of the subprocess (like antechamber) was not detected properly, and the subprocess was left as a zombie. Improved, but may not be completely fixed.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@94
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toshinagata1964 [Wed, 3 Aug 2011 10:10:16 +0000 (10:10 +0000)]
Disable close box of RubyDialogFrame.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@93
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toshinagata1964 [Wed, 3 Aug 2011 10:09:48 +0000 (10:09 +0000)]
On importing frcmod, atom type with a single character (like "c") was not recognized properly. Fixed.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@92
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toshinagata1964 [Wed, 3 Aug 2011 10:02:52 +0000 (10:02 +0000)]
Mac: config.h/Makefiles for AmberTools is modified so that gfortran library is statically linked
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@91
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toshinagata1964 [Wed, 3 Aug 2011 10:01:03 +0000 (10:01 +0000)]
ruby-1.8.7-p160.tar.gz is added (required for building)
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@90
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toshinagata1964 [Tue, 2 Aug 2011 11:24:36 +0000 (11:24 +0000)]
MO import from GAMESS log/dat files seems to be working. Crash on running antechamber/parmchk on PPC Mac is (hopefully) fixed.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@89
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toshinagata1964 [Mon, 1 Aug 2011 12:04:34 +0000 (12:04 +0000)]
MO import from GAMESS output is being implemented (not complete yet)
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@88
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toshinagata1964 [Sat, 30 Jul 2011 10:28:12 +0000 (10:28 +0000)]
Memo update.
git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@86
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