| Made improvements to the library for its use with grid_tools. |
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over 14 years ago
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| "Audited" for security problems, as grid time is approaching. This generally means using stringstreams instead of scanf and printf. There are couple of exceptions, but strict sanity checking is used. |
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over 14 years ago
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| Added <?xml...?> to be ignored by XMLParser. |
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over 14 years ago
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| Removed GPL notice from StringTokenizer. Again, blame sander. |
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over 14 years ago
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| Removed default GPL license. :-( Blame sander. |
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over 14 years ago
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| Added functions to EMap and XMLNode/Parser to improve data validation. |
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over 14 years ago
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| Moved mmpbsa::Emap code to its own set of cpp/h files after adding more operator overloads to be used in data validation. |
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over 14 years ago
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| Changed the output of the mmpbsa energy date to be in XML format. This will make validation on the grid smoother. Something similar might need to be done with sander too. |
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over 14 years ago
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| Updated the files for the necessary graphics objects and functions for windows. The configure.ac file now assumes you are building in windows. As UC Berkeley has yet to make a BOINC screensaver for linux, this is not a problem. |
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over 14 years ago
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| Added mmpbsa_gutil to attempt to break the dependency on jpeglib, unless specifically requested. |
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over 14 years ago
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| Changed #include's to place BOINC header files in a "BOINC/" path. The reason for this 1.) the BOINC "make install" does this and 2.) it organizes headers better. |
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over 14 years ago
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| Added documentation for XMLParser/Node and cleaned up boinc include structure. |
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over 14 years ago
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| Moved away from the dependency on libxml2. This was a tremendous pain in windows. At the same time, only a very small portion of the whole library was being used. Therefore, a new independent XML Parser was made for libmmpbsa. |
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over 14 years ago
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| Merge /mnt/u-drive/DCOSS/mmpbsa |
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over 14 years ago
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| Updated information files (ie INSTALL) in light of the addition of boinc and sander. |
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over 14 years ago
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| Added missed windows boinc header file includes. |
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over 14 years ago
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| Merge /mnt/u-drive/DCOSS/mmpbsa |
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over 14 years ago
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| Changes made for successful compilation in Windows XP (without BOINC). Should be *merged* with previous commit. |
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over 14 years ago
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| Preparing for windows build. |
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over 14 years ago
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| Added documentation. |
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over 14 years ago
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| Added a flag to configure ("--enable-static") that will compile MMPBSA statically. |
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over 14 years ago
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| Forgot the graphics files... |
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over 14 years ago
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| Integrated Graphics into MMPBSA/MD. Requires BOINC. Currently, the graphics app displays a the CPU time elapsed by the program and the overall progress. Also, a representation of Alanine bounces around the screen. This is create based on coordinates in a float array; therefore, other molecules can be quickly created. The molecule can be rotated and zoomed using the left and right mouse buttons, respectively. |
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over 14 years ago
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| Fixed boinc suspsend/restart problem. |
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over 14 years ago
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| Added a sample queue which may be created as via a command line argument. Tested (with success) the program in a BOINC client. Both MD and MMPBSA will run in the boinc client. Progress is reported well by the client. |
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over 14 years ago
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| Incorportated MD into MMPBSA, via Sander. Progress is relayed to the BOINC client and the client can control Sander using this program as an intermediary. An XML based queue has been made to allow the user to explicitly layout the order of the simulations to be performed. TODO: Add a sample queue file. |
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over 14 years ago
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| MMPBSA can now do MD, MMPBSA or both. This commit is to save that stage before better organizing the procedure. |
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over 14 years ago
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| No major changes. Just committing before the weekend. |
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over 14 years ago
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| Tested the integration of sander. Minimization was sucessfully done on polyAT. |
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over 14 years ago
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| Removed Makefile.mmpbsa since it is unnecessary after using automake |
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over 14 years ago
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