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Molby: コミット一覧

Molecular Modeling Software


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Rev. 日時 作者
0b404a1 2013-11-13 16:46:25 toshinagata1964

Guess UFF Parameters Dialog is updated

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@414 a2be9bc6-48de-4e38-9406-05402d4bc13c

a645159 2013-11-13 15:03:18 toshinagata1964

Input files were not recognized when the end-of-line character does not match with the present platform. IO.gets is now overridden, so there may be some unexpected side effects...

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@413 a2be9bc6-48de-4e38-9406-05402d4bc13c

6651e48 2013-11-09 17:56:31 toshinagata1964

'Create MOPAC input' is implemented

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@412 a2be9bc6-48de-4e38-9406-05402d4bc13c

1b05a5a 2013-11-01 19:56:40 toshinagata1964

MOPAC 6.06 is included in the binary

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@411 a2be9bc6-48de-4e38-9406-05402d4bc13c

43de0e6 2013-11-01 19:54:26 toshinagata1964

Kernel#call_subprocess and Molecule#call_subprocess_async are modified so that the stdout/stderr can be modified to files.

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@410 a2be9bc6-48de-4e38-9406-05402d4bc13c

d983ff4 2013-11-01 19:53:26 toshinagata1964

Kernel#call_subprocess and Molecule#call_subprocess_async are modified so that the stdout/stderr can be modified to files.

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@409 a2be9bc6-48de-4e38-9406-05402d4bc13c

9810fdb 2013-10-21 16:47:43 toshinagata1964

RubyDialogCallback_drawEllipse is modified so as to avoid use of 'rad1' and 'rad2' arguments (these symbols are reserved for MFC in Windows)

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@408 a2be9bc6-48de-4e38-9406-05402d4bc13c

d8b4e5a 2013-10-21 15:26:13 toshinagata1964

The ellipse drawn by draw_ellipse was out of position. Fixed.

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@407 a2be9bc6-48de-4e38-9406-05402d4bc13c

fd46690 2013-10-21 13:45:36 toshinagata1964

cyclohexane-twist-boat.mbsf is added to the repository

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@406 a2be9bc6-48de-4e38-9406-05402d4bc13c

5060429 2013-10-21 01:24:08 toshinagata1964

Graphic drawing is implemented in Ruby Dialog (on_paint attribute of view item is called on update)

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@405 a2be9bc6-48de-4e38-9406-05402d4bc13c

5fefacf 2013-10-20 15:30:56 toshinagata1964

The built-in structures of cycloalkanes are updated

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@404 a2be9bc6-48de-4e38-9406-05402d4bc13c

bf510a0 2013-10-16 19:14:11 toshinagata1964

'Guess UFF Parameters' dialog is further improved (already existing parameters with k = 0.0 are modified instead of replaced).

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@403 a2be9bc6-48de-4e38-9406-05402d4bc13c

23b2961 2013-10-14 20:18:23 toshinagata1964

Guessed dihedral force in metallocene systems were too large. Fixed.

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@402 a2be9bc6-48de-4e38-9406-05402d4bc13c

c94f33c 2013-10-14 20:15:15 toshinagata1964

Exclusion of non-bonding interaction in pi-metal systems were not working. Fixed.

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@401 a2be9bc6-48de-4e38-9406-05402d4bc13c

5d709d2 2013-10-14 19:55:24 toshinagata1964

Undo after md_arena.run(0) was not working. Fixed.

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@400 a2be9bc6-48de-4e38-9406-05402d4bc13c

abe39c6 2013-10-14 19:55:08 toshinagata1964

Automatic angle and dihedral settings in 'Guess UFF Parameters' dialog is implemented.

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@399 a2be9bc6-48de-4e38-9406-05402d4bc13c

521532c 2013-10-14 17:24:26 toshinagata1964

Guess of metal-pi bond parameter is implemented (angle parameter is not yet).

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@398 a2be9bc6-48de-4e38-9406-05402d4bc13c

a2cfa6e 2013-10-14 15:15:57 toshinagata1964

The document for the MD parameter description was incorrect.

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@397 a2be9bc6-48de-4e38-9406-05402d4bc13c

6fcbc93 2013-10-11 19:58:55 toshinagata1964

Guess UFF parameters dialog is improved.

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@396 a2be9bc6-48de-4e38-9406-05402d4bc13c

3dad13a 2013-10-11 19:57:53 toshinagata1964

Documents are updated to include new Ruby methods.

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@395 a2be9bc6-48de-4e38-9406-05402d4bc13c

6b8fffa 2013-09-28 00:37:28 toshinagata1964

Some missing functions in cmdtool_stubs.c are implemented.

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@394 a2be9bc6-48de-4e38-9406-05402d4bc13c

ca305c4 2013-09-28 00:34:31 toshinagata1964

Ruby dialog capabilities are added: the items can now have foreground and background colors; key event can be got by the dialog by 'on_key' method. Kernel#play_sound, stop_sound, bell are implemented.

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@393 a2be9bc6-48de-4e38-9406-05402d4bc13c

8591a7b 2013-09-25 22:36:04 toshinagata1964

Ruby dialog: allow changing font in static text

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@392 a2be9bc6-48de-4e38-9406-05402d4bc13c

aca3d5c 2013-09-21 22:21:27 toshinagata1964

Ruby: IntGroup#== is modified so that it returns false if the argument is not an IntGroup object.

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@391 a2be9bc6-48de-4e38-9406-05402d4bc13c

683eb55 2013-08-28 00:41:48 toshinagata1964

'Guess UFF Parameters' dialog is introduced. Not working well yet.

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@390 a2be9bc6-48de-4e38-9406-05402d4bc13c

d995ab6 2013-08-28 00:41:13 toshinagata1964

Vdw and Vdw-pair parameters can now have atom indices instead of atom types. (This have been implemented for a while, but not working well)

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@389 a2be9bc6-48de-4e38-9406-05402d4bc13c

7ed513d 2013-08-11 01:10:44 toshinagata1964

Implement load/save/set/get of bond order information.

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@388 a2be9bc6-48de-4e38-9406-05402d4bc13c

2ab5689 2013-08-11 01:10:08 toshinagata1964

Message handling on Molby::Dialog is improved (occasional crash may happen less frequently)

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@387 a2be9bc6-48de-4e38-9406-05402d4bc13c

cee5721 2013-08-11 01:09:15 toshinagata1964

Antechamber dialog can now accept an extra argument as a window title.

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@386 a2be9bc6-48de-4e38-9406-05402d4bc13c

1a5e68f 2013-08-10 10:33:54 toshinagata1964

Molecule#fragments is implemented. Molecule#fragments and Molecule#each_fragment can accept an optional argument representing the atoms to be excluded.

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@385 a2be9bc6-48de-4e38-9406-05402d4bc13c

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