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Molby: コミット一覧

Molecular Modeling Software


RSS
Rev. 日時 作者
67b691d 2010-05-07 00:13:26 toshinagata1964

Undo of creating atoms caused segmentation fault; fixed.

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@44 a2be9bc6-48de-4e38-9406-05402d4bc13c

ce2cd99 2010-05-07 00:12:58 toshinagata1964

Improved handling of DOSish file paths. The functions strdup() and wcsdup() are implemented here so that the malloc libaries for debugging can be used.

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@43 a2be9bc6-48de-4e38-9406-05402d4bc13c

39f9e59 2010-05-07 00:12:18 toshinagata1964

Importing GAMESS dat file was broken; fixed.

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@42 a2be9bc6-48de-4e38-9406-05402d4bc13c

c880124 2010-05-07 00:11:39 toshinagata1964

Added instruction for building and copying resp.

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@41 a2be9bc6-48de-4e38-9406-05402d4bc13c

fe508de 2010-05-07 00:11:06 toshinagata1964

Removal of double-call of wxDocument::Close() (revision 31) was undone, because it caused occasional crashes.

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@40 a2be9bc6-48de-4e38-9406-05402d4bc13c

3b19c16 2010-05-07 00:10:27 toshinagata1964

Undo is kept enabled during 'molload' and related calls. The 'do not keep logs' option for antechamber was not working; fixed.

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@39 a2be9bc6-48de-4e38-9406-05402d4bc13c

909bf0d 2010-05-07 00:09:22 toshinagata1964

Add hydrogen was broken; fixed.

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@38 a2be9bc6-48de-4e38-9406-05402d4bc13c

30ba041 2010-05-07 00:09:03 toshinagata1964

Ambertools dialog is improved.

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@37 a2be9bc6-48de-4e38-9406-05402d4bc13c

7315d89 2010-05-07 00:08:45 toshinagata1964

Automatic generation of internal coordinates (NZVAR=#{3n-5}) is supported in the 'Create GAMESS input' dialog.

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@36 a2be9bc6-48de-4e38-9406-05402d4bc13c

c2e1559 2010-05-07 00:07:54 toshinagata1964

The amber11 binaries are now built in the project directory, instead of the 'build' subdirectory. Windows: event.cpp (from wxMSW) is included in the project with a slight modification.

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@35 a2be9bc6-48de-4e38-9406-05402d4bc13c

289f0d5 2010-05-07 00:06:52 toshinagata1964

Windows: interrupting the subprocess (antechamber etc.) caused grandchildren processes to survive as zombies; fixed.

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@34 a2be9bc6-48de-4e38-9406-05402d4bc13c

0cb8c0e 2010-04-25 17:07:57 toshinagata1964

Mac: the text field in the list control remained on the screen even after the window is inactivated; fixed. Win: the text field in the list control often led to crash; (hopefully) fixed.

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@32 a2be9bc6-48de-4e38-9406-05402d4bc13c

6f7cc49 2010-04-25 00:31:32 toshinagata1964

Work around the wxWidgets bug where wxDocument::Close() is called twice. Fix the problem in the Mac version in which the hidden top-level window gets sometimes visible in the Window menu.

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@31 a2be9bc6-48de-4e38-9406-05402d4bc13c

94d401f 2010-04-24 00:46:48 toshinagata1964

Improved handling of copy/cut/paste in the parameter table (but still very unsatisfactory)

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@30 a2be9bc6-48de-4e38-9406-05402d4bc13c

aa4ddc0 2010-04-22 23:50:27 toshinagata1964

Experimental command-line tool for Mac platform.

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@29 a2be9bc6-48de-4e38-9406-05402d4bc13c

d476670 2010-04-22 22:15:11 toshinagata1964

The MM/MD engine was not aware of modification of coordinates via Ruby scripts. Fixed.

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@28 a2be9bc6-48de-4e38-9406-05402d4bc13c

1986cd6 2010-03-31 21:46:38 toshinagata1964

Frames can now have variable unit cell parameters.

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@27 a2be9bc6-48de-4e38-9406-05402d4bc13c

1ff929b 2010-03-20 22:41:57 toshinagata1964

Version 0.5.2

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@25 a2be9bc6-48de-4e38-9406-05402d4bc13c

4342656 2010-03-20 19:38:41 toshinagata1964

Some features of Dialog class are modified; Dialog#item now returns DialogItem object instead of Integer; Dialog#layout accepts DialogItem objects; Dialog#run always returns a hash including values for tagged items, plus a value for :status indicating OK or Cancel status.

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@24 a2be9bc6-48de-4e38-9406-05402d4bc13c

fbcb80c 2010-03-20 19:34:49 toshinagata1964

Reference for the Ruby extension is written

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@23 a2be9bc6-48de-4e38-9406-05402d4bc13c

a6b931e 2010-03-13 19:08:18 toshinagata1964

DialogItem class is implemented; Dialog#item and Dialog#each_item now use DialogItem objects instead of index integers.

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@22 a2be9bc6-48de-4e38-9406-05402d4bc13c

db3f309 2010-03-09 23:34:56 toshinagata1964

The class RubyDialog is renamed to Dialog. All Molby classes are now under module Molby.

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@21 a2be9bc6-48de-4e38-9406-05402d4bc13c

ffe4c18 2010-03-03 00:03:12 toshinagata1964

MDArena#keys is implemented. MessageOutput class is removed, and and are now Object instances that implement appropriate write methods.

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@20 a2be9bc6-48de-4e38-9406-05402d4bc13c

064dab0 2010-03-02 00:01:29 toshinagata1964

The MDArena attributes 'transient_temperature' and 'average_temperature' are implemented. MDArena#prepare is automatically invoked from Molecule#parameter.

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@19 a2be9bc6-48de-4e38-9406-05402d4bc13c

8855c5c 2010-02-28 11:43:30 toshinagata1964

The DISPATOM parameters are renamed to ELEMENT, to avoid confusion. The Ruby commands Parameter#atoms etc. are now Parameter#elements, and Scripts/dispatom.par is renamed to Scripts/element.par.

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@18 a2be9bc6-48de-4e38-9406-05402d4bc13c

bc2fb28 2010-02-25 01:16:12 toshinagata1964

Parameter#bond, angle, etc. are no longer implemented as class methods. To use for global parameters, use Parameter.builtin.bond etc. Parameter#lookup is implemented. Parameter::Builtin is now defined as a constant representing the global parameters, and Parameter.builtin returns this value.

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@17 a2be9bc6-48de-4e38-9406-05402d4bc13c

8fef96b 2010-02-24 00:56:09 toshinagata1964

The methods of Parameter and ParEnumerable change features; Parameter#bond|angle|dihedral|... and ParEnumerable#[] for molecule-local parameters now do not 'automatically' look up the global parameters, and they no longer accept atom-type arguments except for Parameter#atom.

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@16 a2be9bc6-48de-4e38-9406-05402d4bc13c

b4e87e5 2010-02-23 23:58:19 toshinagata1964

The Ruby command reorder_atoms is renamed to renumber_atoms.

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@15 a2be9bc6-48de-4e38-9406-05402d4bc13c

fb7a0ef 2010-02-23 23:57:22 toshinagata1964

The AtomRef methods cr/cx/cy/cz were made obsolete; instead, the methods fract_r/fract_x/fract_y/fract_z were implemented.

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@14 a2be9bc6-48de-4e38-9406-05402d4bc13c

83c5ff9 2010-02-23 23:55:35 toshinagata1964

The return value of Ruby command loadout was incorrect (it returned false even when successful). Fixed.

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@13 a2be9bc6-48de-4e38-9406-05402d4bc13c

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