Fork| Rev. | 日時 | 作者 |
|---|---|---|
| 1746205 | 2012-01-13 20:07:55 | toshinagata1964 |
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LAMatrix.multiply was not working correctly when the first argument is a scalar. Fixed. |
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| 07ce294 | 2011-12-22 20:32:49 | toshinagata1964 |
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General matrix calculation (LAMatrix class in Ruby) is implemented. Seems to be working. |
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| a0b3526 | 2011-12-21 09:40:23 | toshinagata1964 |
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Some of the document figures are updated. |
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| d6578b7 | 2011-12-21 09:02:41 | toshinagata1964 |
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General matrix calculation is being implemented (still on the way) |
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| b963da2 | 2011-12-21 08:53:21 | toshinagata1964 |
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Figures in the MD section of the document are added. |
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| c5d9733 | 2011-12-20 19:48:33 | toshinagata1964 |
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In the document, navigation between the English/Japanese versions is possible in most pages. |
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| 8a3cc8e | 2011-12-20 18:00:53 | toshinagata1964 |
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Document for MD calculation is written. |
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| decf63d | 2011-12-19 19:24:13 | toshinagata1964 |
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The "log file" field is set to blank unless explicitly set by the user. |
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| 0bf9f20 | 2011-12-19 19:23:10 | toshinagata1964 |
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Document for MD calculation is being written. |
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| 0ff736f | 2011-12-07 20:07:33 | toshinagata1964 |
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The structure Mat33 and Transform are now column-first arrangement (no change on Ruby interface and mbsf file format) |
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| fa9dd63 | 2011-11-30 20:10:35 | toshinagata1964 |
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Rms of crystallographic parameters (from the CIF file) are now kept in the molecule. Copying/saving of such parameters are not yet supported. |
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| d7bbea8 | 2011-11-30 13:59:56 | toshinagata1964 |
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Memo update for 0.6.1; also updated molby.iss for building Windows executable. |
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| b2a1bfc | 2011-11-27 01:18:03 | toshinagata1964 |
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Version 0.6.1 |
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| 14cf386 | 2011-11-27 01:15:44 | toshinagata1964 |
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Document on ring fusion capability is written. |
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| a796e72 | 2011-11-27 01:15:00 | toshinagata1964 |
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Selection after ring fusion by 'double-click and type-in' now includes all atoms in the newly formed ring. |
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| 79ae87b | 2011-11-26 20:11:31 | toshinagata1964 |
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Behavior of paste is improved when two dangling bonds are present in the fragment and the target molecule (i.e. ring fusion does work) |
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| b4fb552 | 2011-11-26 16:25:35 | toshinagata1964 |
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Some typical cyclic structures as well as solvent boxes are now accessible from 'Open Predefined' menu. |
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| 6111d70 | 2011-11-25 18:31:13 | toshinagata1964 |
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Ruby: Molecule object is now unique to each open molecule, i.e. the same Molecule object is returned when requested for the same molecule. |
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| f7f7692 | 2011-11-24 01:08:17 | toshinagata1964 |
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Ring fusion (e.g. expanding benzene to naphthalene) is implemented; still experimental, but seems to be working. |
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| 8f6d25d | 2011-11-22 20:59:39 | toshinagata1964 |
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__FILE__ is now set to the script file during execute_script. |
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| 1918afc | 2011-10-31 15:22:35 | toshinagata1964 |
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Some cleanup to suppress warnings |
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| 1c50dc2 | 2011-10-31 15:10:41 | toshinagata1964 |
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CIF import is improved, so that bonds including the calculated hydrogen atoms are created by guess. |
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| 797690b | 2011-10-31 14:26:04 | toshinagata1964 |
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Ruby: Molecule#find_close_atoms is implemented. |
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| edd1d11 | 2011-10-21 09:45:13 | toshinagata1964 |
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Enable undo for importing pdb and dcd. |
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| 8c6b988 | 2011-10-19 16:56:10 | toshinagata1964 |
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Import/export of dcd format is implemented. |
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| 67819f4 | 2011-10-19 16:55:18 | toshinagata1964 |
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Creating AMBER input now allows to select between AMBER8 (also for NAMD) and AMBER11 formats. |
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| 1cb0095 | 2011-10-16 00:07:41 | toshinagata1964 |
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Version 0.6 |
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| 95e2fe7 | 2011-10-15 23:00:33 | toshinagata1964 |
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On Windows, Molby::{Mbsf,Resource,Script}Path return slash-separated strings instead of backslash-separated strings. |
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| 73c9783 | 2011-10-13 20:57:37 | toshinagata1964 |
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The solvate command does not correctly remove conflicting solvent molecules. Fixed. |
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| fb14e21 | 2011-10-13 20:56:48 | toshinagata1964 |
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Ruby: find_conflicts now exclude atom pairs separated by 0-3 bonds. |
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