[XtalOpt-devel] [dlonie/XtalOpt] dd272c: Renamed randomdock dialog window

Sun Jun 6 09:10:00 PDT 2010

Branch: refs/heads/master
Home:   https://github.com/dlonie/XtalOpt

Commit: dd272c9e277cfdac895a4690919240ae81fc79f3
    https://github.com/dlonie/XtalOpt/commit/dd272c9e277cfdac895a4690919240ae81fc79f3
Author: David Lonie <loniedavid at gmail.com>
Date:   2010-06-03 (Thu, 03 Jun 2010)

Changed paths:
  M src/randomdock/ui/dialog.ui

Log Message:
-----------
Renamed randomdock dialog window

Commit: f01fd330547dc7134b890a1eb04023a9e7be5afd
    https://github.com/dlonie/XtalOpt/commit/f01fd330547dc7134b890a1eb04023a9e7be5afd
Author: David Lonie <loniedavid at gmail.com>
Date:   2010-06-03 (Thu, 03 Jun 2010)

Changed paths:
  M src/randomdock/ui/tab_init.cpp

Log Message:
-----------
Use different persistent values for randomdock's substrate and matrix browsing.

Commit: 5f61d79c812fb22eb88f0abf8fff32624b61d1b0
    https://github.com/dlonie/XtalOpt/commit/5f61d79c812fb22eb88f0abf8fff32624b61d1b0
Author: David Lonie <loniedavid at gmail.com>
Date:   2010-06-03 (Thu, 03 Jun 2010)

Changed paths:
  M src/randomdock/ui/tab_conformers.cpp

Log Message:
-----------
Don't emit moleculeChanged with a null argument.

Commit: 9261d22ac597e62eca24e82f94fb967f3c5a2a32
    https://github.com/dlonie/XtalOpt/commit/9261d22ac597e62eca24e82f94fb967f3c5a2a32
Author: David Lonie <loniedavid at gmail.com>
Date:   2010-06-03 (Thu, 03 Jun 2010)

Changed paths:
  M src/randomdock/ui/tab_conformers.cpp

Log Message:
-----------
Protect more calls from null args.

Commit: 65c24be0f8d9b4e2ea4dcc9ade7266f21f9fdad6
    https://github.com/dlonie/XtalOpt/commit/65c24be0f8d9b4e2ea4dcc9ade7266f21f9fdad6
Author: David Lonie <loniedavid at gmail.com>
Date:   2010-06-03 (Thu, 03 Jun 2010)

Changed paths:
  M src/generic/structure.cpp
  M src/generic/structure.h
  M src/randomdock/structures/matrix.cpp
  M src/randomdock/structures/matrix.h
  M src/randomdock/structures/substrate.cpp
  M src/randomdock/structures/substrate.h
  M src/randomdock/ui/tab_plot.cpp
  M src/randomdock/ui/tab_progress.cpp
  M src/xtalopt/ui/tab_plot.cpp
  M src/xtalopt/ui/tab_progress.cpp

Log Message:
-----------
Change matrix and substrate classes to derive from structure.

This change removed the function Structure::hasEnergy() and private
variable bool Structure::m_hasEnergy. This is to keep conformers
working correctly. XtalOpt has been updated to check for (energy != 0)
in place of hasEnergy().

Commit: 44081059ccf8c12eb570cc868d2bf1abaad80130
    https://github.com/dlonie/XtalOpt/commit/44081059ccf8c12eb570cc868d2bf1abaad80130
Author: David Lonie <loniedavid at gmail.com>
Date:   2010-06-03 (Thu, 03 Jun 2010)

Changed paths:
  M src/randomdock/ui/dialog.cpp

Log Message:
-----------
Attach signals for errors, warning, and debugging.

Commit: fb0132c0714ff3b99c679742971985acac8ada9c
    https://github.com/dlonie/XtalOpt/commit/fb0132c0714ff3b99c679742971985acac8ada9c
Author: David Lonie <loniedavid at gmail.com>
Date:   2010-06-03 (Thu, 03 Jun 2010)

Changed paths:
  M src/randomdock/ui/tab_init.cpp

Log Message:
-----------
Check to see if molecules loaded ok before continuing to conformer
generation.

Commit: db096f27b68fea36f54aa10b637e0c5e3a99d5a5
    https://github.com/dlonie/XtalOpt/commit/db096f27b68fea36f54aa10b637e0c5e3a99d5a5
Author: David Lonie <loniedavid at gmail.com>
Date:   2010-06-03 (Thu, 03 Jun 2010)

Changed paths:
  M src/randomdock/ui/tab_conformers.cpp
  M src/randomdock/ui/tab_conformers.h

Log Message:
-----------
Cleaned up conformer generation:
* Moved to separate thread
* Use dialog's progress bar

Commit: c75a9f7060c97601ffeb2bd814f1997d5f0b8a09
    https://github.com/dlonie/XtalOpt/commit/c75a9f7060c97601ffeb2bd814f1997d5f0b8a09
Author: David Lonie <loniedavid at gmail.com>
Date:   2010-06-04 (Fri, 04 Jun 2010)

Changed paths:
  M src/randomdock/ui/dialog.cpp
  M src/xtalopt/ui/dialog.cpp

Log Message:
-----------
Fix bug in progressbar updating.

Commit: 8936c051351a8e553e80c0fe73b259af93e207a6
    https://github.com/dlonie/XtalOpt/commit/8936c051351a8e553e80c0fe73b259af93e207a6
Author: David Lonie <loniedavid at gmail.com>
Date:   2010-06-04 (Fri, 04 Jun 2010)

Changed paths:
  M src/randomdock/ui/tab_conformers.cpp
  M src/randomdock/ui/tab_conformers.h

Log Message:
-----------
Fixed GUI interaction from worker thread.

Commit: 74d01a983c6a429988c36f6ebaf129a3d26c7b23
    https://github.com/dlonie/XtalOpt/commit/74d01a983c6a429988c36f6ebaf129a3d26c7b23
Author: David Lonie <loniedavid at gmail.com>
Date:   2010-06-04 (Fri, 04 Jun 2010)

Changed paths:
  M src/randomdock/ui/tab_progress.cpp
  M src/randomdock/ui/tab_progress.ui

Log Message:
-----------
Fix progress table population.

Commit: 384d1fd7760848394176396968d6901106a924da
    https://github.com/dlonie/XtalOpt/commit/384d1fd7760848394176396968d6901106a924da
Author: David Lonie <loniedavid at gmail.com>
Date:   2010-06-04 (Fri, 04 Jun 2010)

Changed paths:
  M src/generic/queuemanager.cpp

Log Message:
-----------
Improved error handling.

Commit: 900b825a395a0c506d2109efc4ec7ad2d397dd8d
    https://github.com/dlonie/XtalOpt/commit/900b825a395a0c506d2109efc4ec7ad2d397dd8d
Author: David Lonie <loniedavid at gmail.com>
Date:   2010-06-04 (Fri, 04 Jun 2010)

Changed paths:
  M src/randomdock/randomdock.cpp

Log Message:
-----------
Revert isStarting if search initialization fails.

Commit: 04c7dc303a50944f712223f8963e90778463b62c
    https://github.com/dlonie/XtalOpt/commit/04c7dc303a50944f712223f8963e90778463b62c
Author: David Lonie <loniedavid at gmail.com>
Date:   2010-06-04 (Fri, 04 Jun 2010)

Changed paths:
  M src/randomdock/randomdock.cpp

Log Message:
-----------
Properly set ID vs index for new scenes.

Commit: a7d217ec1584098ea2d4e5f39cf5ca61199da44a
    https://github.com/dlonie/XtalOpt/commit/a7d217ec1584098ea2d4e5f39cf5ca61199da44a
Author: David Lonie <loniedavid at gmail.com>
Date:   2010-06-04 (Fri, 04 Jun 2010)

Changed paths:
  M src/randomdock/ui/tab_conformers.cpp

Log Message:
-----------
Disable concurrent generation of conformers (they share a progressbar)

Commit: e4d231870fc523056c9de00004ea181c2c451116
    https://github.com/dlonie/XtalOpt/commit/e4d231870fc523056c9de00004ea181c2c451116
Author: David Lonie <loniedavid at gmail.com>
Date:   2010-06-04 (Fri, 04 Jun 2010)

Changed paths:
  M src/randomdock/randomdock.cpp

Log Message:
-----------
Cleanup structure generation.

Commit: b936d752ce09246de08efe5cd6b7497f89b0d97b
    https://github.com/dlonie/XtalOpt/commit/b936d752ce09246de08efe5cd6b7497f89b0d97b
Author: David Lonie <loniedavid at gmail.com>
Date:   2010-06-04 (Fri, 04 Jun 2010)

Changed paths:
  M src/xtalopt/ui/dialog.cpp

Log Message:
-----------
Removed debugging input

Commit: 47631ab57bb135db98a7aa9d38c7645a062ee289
    https://github.com/dlonie/XtalOpt/commit/47631ab57bb135db98a7aa9d38c7645a062ee289
Author: David Lonie <loniedavid at gmail.com>
Date:   2010-06-04 (Fri, 04 Jun 2010)

Changed paths:
  M src/randomdock/randomdock.cpp
  M src/randomdock/structures/matrix.cpp
  M src/randomdock/structures/matrix.h
  M src/randomdock/structures/substrate.cpp
  M src/randomdock/structures/substrate.h

Log Message:
-----------
More cross-thread protection.

Changed
(Substrate|Matrix)* (Substrate|Matrix)::getRandomConformer() to
int (Substrate|Matrix)::getRandomConformerIndex()

Commit: 0e22e857797dd43dab2e69e3d841cb4fe27da0d5
    https://github.com/dlonie/XtalOpt/commit/0e22e857797dd43dab2e69e3d841cb4fe27da0d5
Author: David Lonie <loniedavid at gmail.com>
Date:   2010-06-05 (Sat, 05 Jun 2010)

Changed paths:
  A samples/gamess-randomdock.scheme

Log Message:
-----------
Added a GAMESS randomdock sceme.

Commit: 5fd76b1e715c81a9ecdb5f78246f74c29f739cbd
    https://github.com/dlonie/XtalOpt/commit/5fd76b1e715c81a9ecdb5f78246f74c29f739cbd
Author: David Lonie <loniedavid at gmail.com>
Date:   2010-06-06 (Sun, 06 Jun 2010)

Changed paths:
  M src/CMakeLists.txt
  M tests/CMakeLists.txt

Log Message:
-----------
Added build options to enable/disable components.

Commit: 8ec3b09cc24d009787f36c3102bc0f16786acd14
    https://github.com/dlonie/XtalOpt/commit/8ec3b09cc24d009787f36c3102bc0f16786acd14
Author: David Lonie <loniedavid at gmail.com>
Date:   2010-06-06 (Sun, 06 Jun 2010)

Changed paths:
  A samples/gamess-randomdock.scheme
  M src/CMakeLists.txt
  M src/generic/queuemanager.cpp
  M src/generic/structure.cpp
  M src/generic/structure.h
  M src/randomdock/CMakeLists.txt
  M src/randomdock/extension.cpp
  M src/randomdock/extension.h
  M src/randomdock/randomdock.cpp
  M src/randomdock/randomdock.h
  M src/randomdock/structures/matrix.cpp
  M src/randomdock/structures/matrix.h
  M src/randomdock/structures/substrate.cpp
  M src/randomdock/structures/substrate.h
  M src/randomdock/ui/dialog.cpp
  M src/randomdock/ui/dialog.h
  M src/randomdock/ui/dialog.ui
  M src/randomdock/ui/tab_conformers.cpp
  M src/randomdock/ui/tab_conformers.h
  M src/randomdock/ui/tab_edit.cpp
  M src/randomdock/ui/tab_edit.h
  M src/randomdock/ui/tab_init.cpp
  M src/randomdock/ui/tab_init.h
  M src/randomdock/ui/tab_init.ui
  M src/randomdock/ui/tab_log.cpp
  M src/randomdock/ui/tab_log.h
  M src/randomdock/ui/tab_opt.h
  M src/randomdock/ui/tab_params.cpp
  M src/randomdock/ui/tab_params.h
  M src/randomdock/ui/tab_plot.cpp
  M src/randomdock/ui/tab_plot.h
  M src/randomdock/ui/tab_plot.ui
  A src/randomdock/ui/tab_progress.cpp
  A src/randomdock/ui/tab_progress.h
  A src/randomdock/ui/tab_progress.ui
  R src/randomdock/ui/tab_results.cpp
  R src/randomdock/ui/tab_results.h
  R src/randomdock/ui/tab_results.ui
  M src/randomdock/ui/tab_sys.cpp
  M src/randomdock/ui/tab_sys.h
  M src/randomdock/ui/tab_sys.ui
  M src/xtalopt/ui/dialog.cpp
  M src/xtalopt/ui/tab_plot.cpp
  M src/xtalopt/ui/tab_progress.cpp
  M tests/CMakeLists.txt

Log Message:
-----------
Merge branch 'randomdock_init'