Fork| Rev. | 日時 | 作者 |
|---|---|---|
| 32a012b | 2012-07-06 16:46:33 | toshinagata1964 |
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Cell minimization is improved (hopefully...) |
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| 0527553 | 2012-07-06 00:25:49 | toshinagata1964 |
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Remove printf() for debugging cell minimization |
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| 188c1ec | 2012-07-05 23:22:43 | toshinagata1964 |
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Implemented minimization of cell parameters. Looks like working... |
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| 2262dcd | 2012-07-05 20:19:05 | toshinagata1964 |
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Experimental: trying to implement minimizaion of cell parameters (not sure whether it is possible at all) |
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| cd96513 | 2012-07-05 09:13:56 | toshinagata1964 |
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Handling of flexible cells were still inconsistent. |
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| b34d7a6 | 2012-07-05 00:35:16 | toshinagata1964 |
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Molecule#cell_flexibility and set_cell_flexibility are implemented, and enable/disable_cell_flexibility are removed. |
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| 9e97aab | 2012-07-04 22:41:08 | toshinagata1964 |
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Figures for the Ruby tutorial are added to the repository. |
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| 7527d93 | 2012-07-04 20:02:08 | toshinagata1964 |
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Handling of periodic box during MD is being reworked. |
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| 402b095 | 2012-07-04 14:56:14 | toshinagata1964 |
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Ruby: Molecule#box= was not working as expected. Fixed. |
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| 13b3c3b | 2012-07-04 13:57:18 | toshinagata1964 |
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Memory leak bugs are examined and removed. |
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| a62048c | 2012-07-04 10:26:35 | toshinagata1964 |
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amend_by_symmetry in MD was still broken. Hopefully fixed. |
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| c40b289 | 2012-07-04 01:14:08 | toshinagata1964 |
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Tutorial for the Ruby interpreter was (finally) written. |
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| bcfc9b6 | 2012-07-03 19:43:31 | toshinagata1964 |
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amend_by_symmetry during MD run was causing crash. Fixed. |
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| 49ecfd6 | 2012-07-02 16:13:31 | toshinagata1964 |
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Graphite potential calculation is further modified (hope this is complete now!) |
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| 2cfdc77 | 2012-06-30 17:11:50 | toshinagata1964 |
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When no molecule is open, Ruby scripts are evaluated in the context of 'main' (the toplevel object) |
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| 8f93b02 | 2012-06-29 22:43:29 | toshinagata1964 |
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Improving graphite potential calculation (hopefully complete). |
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| 02b1f9c | 2012-06-29 20:28:48 | toshinagata1964 |
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Graphite potential calculation is improved. |
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| 0d79217 | 2012-06-29 17:50:25 | toshinagata1964 |
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The graphite potential calculation is being reworked. |
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| 16aae96 | 2012-06-29 13:28:10 | toshinagata1964 |
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The current working directory is set to the document home on startup. |
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| a9d35be | 2012-06-29 10:19:09 | toshinagata1964 |
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The anisotropic parameters for the symmetry expanded atoms are now correctly handled. |
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| d69825c | 2012-06-29 10:18:40 | toshinagata1964 |
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Pressure control and surface potential are removed from the GUI; they are not well tested and should be used with great care. |
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| 128dcd4 | 2012-06-28 19:49:34 | toshinagata1964 |
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The load commands can now include error messages in Ruby exception. |
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| 00247eb | 2012-06-28 15:38:13 | toshinagata1964 |
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MD minimize was not working properly (especially for the second run with the same molecule). Fixed. |
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| 1746ea5 | 2012-06-28 10:53:50 | toshinagata1964 |
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Symmetry expansion in CIF import is improved. (May not be complete yet) |
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| 8178d2f | 2012-06-27 23:49:38 | toshinagata1964 |
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Molecule#expand_by_symmetry now returns an array of atom indices instead of IntGroup. |
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| 7ca4dac | 2012-06-27 20:20:37 | toshinagata1964 |
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Molecule#symop_for_transform and transform_for_symop are implemented. The symmetry expansion of CIF import is being reworked, but still incomplete. |
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| 34b0013 | 2012-06-26 20:57:25 | toshinagata1964 |
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Molecule#is_atom_hidden and AtomRef#hidden, hidden= are implemented, and Molecule#hidden_atoms and hidden_atoms= are made obsolete. |
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| eadccf4 | 2012-06-26 20:03:01 | toshinagata1964 |
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Molecule#set/get_view_rotation: the sign of the angle is made opposite (left-hand screw in respect to the axis), so that it is consistent with Transform#rotation. This is opposite to the convention of the OpenGL rotator. |
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| a42e71f | 2012-06-25 20:06:58 | toshinagata1964 |
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The restriction on the number of bonds (12) is removed (modified so heavily, that it is likely that there is still some bugs left...) |
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| cb702e6 | 2012-06-22 13:09:38 | toshinagata1964 |
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Include periodicity flags in the 'define unit cell' dialog |
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