Fork| Rev. | 日時 | 作者 |
|---|---|---|
| 0b404a1 | 2013-11-13 16:46:25 | toshinagata1964 |
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Guess UFF Parameters Dialog is updated |
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| a645159 | 2013-11-13 15:03:18 | toshinagata1964 |
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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... |
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| 6651e48 | 2013-11-09 17:56:31 | toshinagata1964 |
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'Create MOPAC input' is implemented |
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| 1b05a5a | 2013-11-01 19:56:40 | toshinagata1964 |
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MOPAC 6.06 is included in the binary |
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| 43de0e6 | 2013-11-01 19:54:26 | toshinagata1964 |
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Kernel#call_subprocess and Molecule#call_subprocess_async are modified so that the stdout/stderr can be modified to files. |
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| d983ff4 | 2013-11-01 19:53:26 | toshinagata1964 |
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Kernel#call_subprocess and Molecule#call_subprocess_async are modified so that the stdout/stderr can be modified to files. |
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| 9810fdb | 2013-10-21 16:47:43 | toshinagata1964 |
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RubyDialogCallback_drawEllipse is modified so as to avoid use of 'rad1' and 'rad2' arguments (these symbols are reserved for MFC in Windows) |
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| d8b4e5a | 2013-10-21 15:26:13 | toshinagata1964 |
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The ellipse drawn by draw_ellipse was out of position. Fixed. |
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| fd46690 | 2013-10-21 13:45:36 | toshinagata1964 |
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cyclohexane-twist-boat.mbsf is added to the repository |
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| 5060429 | 2013-10-21 01:24:08 | toshinagata1964 |
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Graphic drawing is implemented in Ruby Dialog (on_paint attribute of view item is called on update) |
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| 5fefacf | 2013-10-20 15:30:56 | toshinagata1964 |
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The built-in structures of cycloalkanes are updated |
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| bf510a0 | 2013-10-16 19:14:11 | toshinagata1964 |
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'Guess UFF Parameters' dialog is further improved (already existing parameters with k = 0.0 are modified instead of replaced). |
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| 23b2961 | 2013-10-14 20:18:23 | toshinagata1964 |
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Guessed dihedral force in metallocene systems were too large. Fixed. |
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| c94f33c | 2013-10-14 20:15:15 | toshinagata1964 |
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Exclusion of non-bonding interaction in pi-metal systems were not working. Fixed. |
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| 5d709d2 | 2013-10-14 19:55:24 | toshinagata1964 |
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Undo after md_arena.run(0) was not working. Fixed. |
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| abe39c6 | 2013-10-14 19:55:08 | toshinagata1964 |
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Automatic angle and dihedral settings in 'Guess UFF Parameters' dialog is implemented. |
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| 521532c | 2013-10-14 17:24:26 | toshinagata1964 |
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Guess of metal-pi bond parameter is implemented (angle parameter is not yet). |
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| a2cfa6e | 2013-10-14 15:15:57 | toshinagata1964 |
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The document for the MD parameter description was incorrect. |
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| 6fcbc93 | 2013-10-11 19:58:55 | toshinagata1964 |
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Guess UFF parameters dialog is improved. |
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| 3dad13a | 2013-10-11 19:57:53 | toshinagata1964 |
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Documents are updated to include new Ruby methods. |
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| 6b8fffa | 2013-09-28 00:37:28 | toshinagata1964 |
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Some missing functions in cmdtool_stubs.c are implemented. |
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| ca305c4 | 2013-09-28 00:34:31 | toshinagata1964 |
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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. |
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| 8591a7b | 2013-09-25 22:36:04 | toshinagata1964 |
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Ruby dialog: allow changing font in static text |
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| aca3d5c | 2013-09-21 22:21:27 | toshinagata1964 |
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Ruby: IntGroup#== is modified so that it returns false if the argument is not an IntGroup object. |
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| 683eb55 | 2013-08-28 00:41:48 | toshinagata1964 |
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'Guess UFF Parameters' dialog is introduced. Not working well yet. |
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| d995ab6 | 2013-08-28 00:41:13 | toshinagata1964 |
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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) |
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| 7ed513d | 2013-08-11 01:10:44 | toshinagata1964 |
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Implement load/save/set/get of bond order information. |
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| 2ab5689 | 2013-08-11 01:10:08 | toshinagata1964 |
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Message handling on Molby::Dialog is improved (occasional crash may happen less frequently) |
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| cee5721 | 2013-08-11 01:09:15 | toshinagata1964 |
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Antechamber dialog can now accept an extra argument as a window title. |
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| 1a5e68f | 2013-08-10 10:33:54 | toshinagata1964 |
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Molecule#fragments is implemented. Molecule#fragments and Molecule#each_fragment can accept an optional argument representing the atoms to be excluded. |
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