Molby is a software for building molecular models on the graphic screen. It works on Mac OS X and Windows. It can import and export files for other computational chemistry softwares such as GAMESS and Gaussian. It can also edit molecules by Ruby scripts.
This project is moved to GitHub. Updates are only available on GitHub.
GitHub Project Page: https://github.com/toshinagata/Molby
Molby Homepage: https://toshinagata.github.io/Molby/en/
"Create GAMESS Input" dialog can now specify automatic generation of internal coordinates.
Many bugs were fixed.
"Create GAMESS Input" ダイアログで、内部座標の自動生成を指定できるようにした。
多数の不具合を修正。
Version 0.5.3 -> 0.5.4
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r47 | toshinagata1964 | 2010-05-07 00:15:39 +0900
Introduce MolbyResourcePath global constant, which points to the directory containing 'Scripts' and 'amber11' resources. Ruby command Kernel.call_subprocess is implemented. ParameterRef.par_type= wrongly parsed the atom type string; fixed.
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r46 | toshinagata1964 | 2010-05-07 00:14:32 +0900
Windows: the radio buttons with no explicit radio group showed stranged behavior; fixed.
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r45 | toshinagata1964 | 2010-05-07 00:13:59 +0900
Some parameter editing caused segmentation fault; fixed.
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r44 | toshinagata1964 | 2010-05-07 00:13:26 +0900
Undo of creating atoms caused segmentation fault; fixed.
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r43 | toshinagata1964 | 2010-05-07 00:12:58 +0900
Improved handling of DOSish file paths. The functions strdup() and wcsdup() are implemented here so that the malloc libaries for debugging can be used.
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r42 | toshinagata1964 | 2010-05-07 00:12:18 +0900
Importing GAMESS dat file was broken; fixed.
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r41 | toshinagata1964 | 2010-05-07 00:11:39 +0900
Added instruction for building and copying resp.
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r40 | toshinagata1964 | 2010-05-07 00:11:06 +0900
Removal of double-call of wxDocument::Close() (revision 31) was undone, because it caused occasional crashes.
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r39 | toshinagata1964 | 2010-05-07 00:10:27 +0900
Undo is kept enabled during 'molload' and related calls. The 'do not keep logs' option for antechamber was not working; fixed.
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r38 | toshinagata1964 | 2010-05-07 00:09:22 +0900
Add hydrogen was broken; fixed.
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r37 | toshinagata1964 | 2010-05-07 00:09:03 +0900
Ambertools dialog is improved.
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r36 | toshinagata1964 | 2010-05-07 00:08:45 +0900
Automatic generation of internal coordinates (NZVAR=#{3n-5}) is supported in the 'Create GAMESS input' dialog.
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r35 | toshinagata1964 | 2010-05-07 00:07:54 +0900
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.
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r34 | toshinagata1964 | 2010-05-07 00:06:52 +0900
Windows: interrupting the subprocess (antechamber etc.) caused grandchildren processes to survive as zombies; fixed.
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Version 0.5.3 -> 0.5.4
-------------------------------------------------
r47 | toshinagata1964 | 2010-05-07 00:15:39 +0900
Introduce MolbyResourcePath global constant, which points to the directory containing 'Scripts' and 'amber11' resources. Ruby command Kernel.call_subprocess is implemented. ParameterRef.par_type= wrongly parsed the atom type string; fixed.
-------------------------------------------------
r46 | toshinagata1964 | 2010-05-07 00:14:32 +0900
Windows: the radio buttons with no explicit radio group showed stranged behavior; fixed.
-------------------------------------------------
r45 | toshinagata1964 | 2010-05-07 00:13:59 +0900
Some parameter editing caused segmentation fault; fixed.
-------------------------------------------------
r44 | toshinagata1964 | 2010-05-07 00:13:26 +0900
Undo of creating atoms caused segmentation fault; fixed.
-------------------------------------------------
r43 | toshinagata1964 | 2010-05-07 00:12:58 +0900
Improved handling of DOSish file paths. The functions strdup() and wcsdup() are implemented here so that the malloc libaries for debugging can be used.
-------------------------------------------------
r42 | toshinagata1964 | 2010-05-07 00:12:18 +0900
Importing GAMESS dat file was broken; fixed.
-------------------------------------------------
r41 | toshinagata1964 | 2010-05-07 00:11:39 +0900
Added instruction for building and copying resp.
-------------------------------------------------
r40 | toshinagata1964 | 2010-05-07 00:11:06 +0900
Removal of double-call of wxDocument::Close() (revision 31) was undone, because it caused occasional crashes.
-------------------------------------------------
r39 | toshinagata1964 | 2010-05-07 00:10:27 +0900
Undo is kept enabled during 'molload' and related calls. The 'do not keep logs' option for antechamber was not working; fixed.
-------------------------------------------------
r38 | toshinagata1964 | 2010-05-07 00:09:22 +0900
Add hydrogen was broken; fixed.
-------------------------------------------------
r37 | toshinagata1964 | 2010-05-07 00:09:03 +0900
Ambertools dialog is improved.
-------------------------------------------------
r36 | toshinagata1964 | 2010-05-07 00:08:45 +0900
Automatic generation of internal coordinates (NZVAR=#{3n-5}) is supported in the 'Create GAMESS input' dialog.
-------------------------------------------------
r35 | toshinagata1964 | 2010-05-07 00:07:54 +0900
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.
-------------------------------------------------
r34 | toshinagata1964 | 2010-05-07 00:06:52 +0900
Windows: interrupting the subprocess (antechamber etc.) caused grandchildren processes to survive as zombies; fixed.
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