[XtalOpt-devel] [dlonie/XtalOpt] fb52e2: Load substrate and matrix immediately, rather than...

[noreply at github.com]

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

Commit: fb52e21a9662e6a18a59910985d2a9e018b0d118
    https://github.com/dlonie/XtalOpt/commit/fb52e21a9662e6a18a59910985d2a9e018b0d118
Author: David Lonie <loniedavid at gmail.com>
Date:   2010-06-06 (Sun, 06 Jun 2010)

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

Log Message:
-----------
Load substrate and matrix immediately, rather than on click.


Commit: ae873dddf24547f7730595eb4b1127c63a3d2d36
    https://github.com/dlonie/XtalOpt/commit/ae873dddf24547f7730595eb4b1127c63a3d2d36
Author: David Lonie <loniedavid at gmail.com>
Date:   2010-06-06 (Sun, 06 Jun 2010)

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

Log Message:
-----------
Automatically update the conformer's structures list when the structures in tab_init change.


Commit: 780c5199ca66c51944456dcc25289a2227c4cec4
    https://github.com/dlonie/XtalOpt/commit/780c5199ca66c51944456dcc25289a2227c4cec4
Author: David Lonie <loniedavid at gmail.com>
Date:   2010-06-06 (Sun, 06 Jun 2010)

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

Log Message:
-----------
If only one conformer is present, it should have a 100% probability of being chosen.


Commit: 498a428d82349fd2c595a0e0be480e9de0b769bb
    https://github.com/dlonie/XtalOpt/commit/498a428d82349fd2c595a0e0be480e9de0b769bb
Author: David Lonie <loniedavid at gmail.com>
Date:   2010-06-06 (Sun, 06 Jun 2010)

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

Log Message:
-----------
Merge branch 'probability_display_fix'


Commit: c211742b8241f85b71e77808d4d9942298327c2e
    https://github.com/dlonie/XtalOpt/commit/c211742b8241f85b71e77808d4d9942298327c2e
Author: David Lonie <loniedavid at gmail.com>
Date:   2010-06-06 (Sun, 06 Jun 2010)

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

Log Message:
-----------
Merge branch 'structure_autoload_enh'


Commit: c37be0cda583e9e6f1cbcf080f8a0ea13450316b
    https://github.com/dlonie/XtalOpt/commit/c37be0cda583e9e6f1cbcf080f8a0ea13450316b
Author: David Lonie <loniedavid at gmail.com>
Date:   2010-06-06 (Sun, 06 Jun 2010)

Changed paths:
  M src/randomdock/structures/matrix.cpp
  M src/randomdock/structures/substrate.cpp
  M src/randomdock/templates.cpp
  M src/randomdock/ui/tab_conformers.cpp
  M src/randomdock/ui/tab_edit.cpp
  M src/randomdock/ui/tab_init.cpp
  M src/randomdock/ui/tab_params.cpp
  M src/randomdock/ui/tab_plot.cpp
  M src/randomdock/ui/tab_progress.cpp
  M src/randomdock/ui/tab_sys.cpp

Log Message:
-----------
Removed debugging output


Commit: 04aba761d214da38be67ed0a71ecdd7382ca739f
    https://github.com/dlonie/XtalOpt/commit/04aba761d214da38be67ed0a71ecdd7382ca739f
Author: David Lonie <loniedavid at gmail.com>
Date:   2010-06-06 (Sun, 06 Jun 2010)

Changed paths:
  M CMakeLists.txt
  M src/CMakeLists.txt
  R src/generic/CMakeLists.txt
  R src/generic/bt.cpp
  R src/generic/bt.h
  R src/generic/macros.h
  R src/generic/optbase.cpp
  R src/generic/optbase.h
  R src/generic/optimizer.cpp
  R src/generic/optimizer.h
  R src/generic/queuemanager.cpp
  R src/generic/queuemanager.h
  R src/generic/structure.cpp
  R src/generic/structure.h
  R src/generic/tracker.cpp
  R src/generic/tracker.h
  R src/generic/xtal.cpp
  R src/generic/xtal.h
  A src/globalsearch/CMakeLists.txt
  A src/globalsearch/bt.cpp
  A src/globalsearch/bt.h
  A src/globalsearch/macros.h
  A src/globalsearch/optbase.cpp
  A src/globalsearch/optbase.h
  A src/globalsearch/optimizer.cpp
  A src/globalsearch/optimizer.h
  A src/globalsearch/queuemanager.cpp
  A src/globalsearch/queuemanager.h
  A src/globalsearch/structure.cpp
  A src/globalsearch/structure.h
  A src/globalsearch/tracker.cpp
  A src/globalsearch/tracker.h
  M src/randomdock/extension.cpp
  M src/randomdock/extension.h
  M src/randomdock/optimizers/gamess.cpp
  M src/randomdock/optimizers/gamess.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/scene.cpp
  M src/randomdock/structures/scene.h
  M src/randomdock/structures/substrate.cpp
  M src/randomdock/structures/substrate.h
  M src/randomdock/ui/dialog.cpp
  M src/randomdock/ui/tab_conformers.cpp
  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_log.cpp
  M src/randomdock/ui/tab_params.cpp
  M src/randomdock/ui/tab_plot.cpp
  M src/randomdock/ui/tab_progress.cpp
  M src/randomdock/ui/tab_progress.h
  M src/randomdock/ui/tab_sys.cpp
  M src/xtalopt/CMakeLists.txt
  M src/xtalopt/extension.cpp
  M src/xtalopt/extension.h
  M src/xtalopt/genetic.cpp
  M src/xtalopt/genetic.h
  M src/xtalopt/optimizers/gulp.cpp
  M src/xtalopt/optimizers/gulp.h
  M src/xtalopt/optimizers/pwscf.cpp
  M src/xtalopt/optimizers/pwscf.h
  M src/xtalopt/optimizers/vasp.cpp
  M src/xtalopt/optimizers/vasp.h
  M src/xtalopt/optimizers/xtaloptoptimizer.cpp
  M src/xtalopt/optimizers/xtaloptoptimizer.h
  A src/xtalopt/structures/xtal.cpp
  A src/xtalopt/structures/xtal.h
  M src/xtalopt/testing/xtalopttest.cpp
  M src/xtalopt/testing/xtalopttest.h
  M src/xtalopt/ui/dialog.cpp
  M src/xtalopt/ui/tab_edit.cpp
  M src/xtalopt/ui/tab_edit.h
  M src/xtalopt/ui/tab_init.cpp
  M src/xtalopt/ui/tab_log.cpp
  M src/xtalopt/ui/tab_opt.cpp
  M src/xtalopt/ui/tab_plot.cpp
  M src/xtalopt/ui/tab_progress.cpp
  M src/xtalopt/ui/tab_progress.h
  M src/xtalopt/ui/tab_sys.cpp
  M src/xtalopt/xtalopt.cpp
  M src/xtalopt/xtalopt.h

Log Message:
-----------
Changed header convention to be more relocatable.


Commit: 975731adb13bc05616ac6c326b37b21e06bb000d
    https://github.com/dlonie/XtalOpt/commit/975731adb13bc05616ac6c326b37b21e06bb000d
Author: David Lonie <loniedavid at gmail.com>
Date:   2010-06-06 (Sun, 06 Jun 2010)

Changed paths:
  M src/globalsearch/optbase.cpp
  M src/globalsearch/optbase.h
  M src/globalsearch/optimizer.cpp
  M src/globalsearch/optimizer.h
  M src/globalsearch/queuemanager.cpp
  M src/globalsearch/queuemanager.h
  M src/globalsearch/structure.cpp
  M src/globalsearch/structure.h
  M src/globalsearch/tracker.cpp
  M src/globalsearch/tracker.h
  M src/randomdock/optimizers/gamess.h
  M src/randomdock/randomdock.h
  M src/randomdock/structures/matrix.h
  M src/randomdock/structures/scene.h
  M src/randomdock/structures/substrate.h
  M src/randomdock/ui/dialog.h
  M src/randomdock/ui/tab_conformers.h
  M src/randomdock/ui/tab_edit.h
  M src/randomdock/ui/tab_plot.h
  M src/randomdock/ui/tab_progress.cpp
  M src/randomdock/ui/tab_progress.h
  M src/xtalopt/optimizers/gulp.h
  M src/xtalopt/optimizers/pwscf.h
  M src/xtalopt/optimizers/vasp.h
  M src/xtalopt/optimizers/xtaloptoptimizer.h
  M src/xtalopt/structures/xtal.h
  M src/xtalopt/ui/tab_edit.h
  M src/xtalopt/ui/tab_progress.cpp
  M src/xtalopt/ui/tab_progress.h
  M src/xtalopt/xtalopt.cpp

Log Message:
-----------
Moved everything under src/globalsearch to the GlobalSearch namespace.


Commit: 544c82d7cb65a3c4bc19c904d95f4ed1fa0c7302
    https://github.com/dlonie/XtalOpt/commit/544c82d7cb65a3c4bc19c904d95f4ed1fa0c7302
Author: David Lonie <loniedavid at gmail.com>
Date:   2010-06-06 (Sun, 06 Jun 2010)

Changed paths:
  R runtests.sh
  M tests/CMakeLists.txt
  R tests/checkForUndefinedSymbols.sh
  R tests/checkStateFileGenerator.cpp
  R tests/checkTemplates.cpp

Log Message:
-----------
Removed unit tests for now -- these will need to be rewritten using QtTest framework.


Commit: 4b437e1ce5922ec38d2089326ae943c1413a10b6
    https://github.com/dlonie/XtalOpt/commit/4b437e1ce5922ec38d2089326ae943c1413a10b6
Author: David Lonie <loniedavid at gmail.com>
Date:   2010-06-06 (Sun, 06 Jun 2010)

Changed paths:
  M src/xtalopt/extension.cpp
  M src/xtalopt/extension.h
  M src/xtalopt/genetic.cpp
  M src/xtalopt/genetic.h
  M src/xtalopt/optimizers/gulp.cpp
  M src/xtalopt/optimizers/gulp.h
  M src/xtalopt/optimizers/pwscf.cpp
  M src/xtalopt/optimizers/pwscf.h
  M src/xtalopt/optimizers/vasp.cpp
  M src/xtalopt/optimizers/vasp.h
  M src/xtalopt/optimizers/xtaloptoptimizer.cpp
  M src/xtalopt/optimizers/xtaloptoptimizer.h
  M src/xtalopt/structures/xtal.cpp
  M src/xtalopt/structures/xtal.h
  M src/xtalopt/testing/xtalopttest.cpp
  M src/xtalopt/testing/xtalopttest.h
  M src/xtalopt/ui/dialog.cpp
  M src/xtalopt/ui/dialog.h
  M src/xtalopt/ui/tab_edit.cpp
  M src/xtalopt/ui/tab_edit.h
  M src/xtalopt/ui/tab_init.cpp
  M src/xtalopt/ui/tab_init.h
  M src/xtalopt/ui/tab_log.cpp
  M src/xtalopt/ui/tab_log.h
  M src/xtalopt/ui/tab_opt.cpp
  M src/xtalopt/ui/tab_opt.h
  M src/xtalopt/ui/tab_plot.cpp
  M src/xtalopt/ui/tab_plot.h
  M src/xtalopt/ui/tab_progress.cpp
  M src/xtalopt/ui/tab_progress.h
  M src/xtalopt/ui/tab_sys.cpp
  M src/xtalopt/ui/tab_sys.h
  M src/xtalopt/xtalopt.cpp
  M src/xtalopt/xtalopt.h

Log Message:
-----------
Moved everything under src/xtalopt to the XtalOpt namespace.


Commit: 9bb4a9f58e085d17c6661b366a9971bffe6f8cc3
    https://github.com/dlonie/XtalOpt/commit/9bb4a9f58e085d17c6661b366a9971bffe6f8cc3
Author: David Lonie <loniedavid at gmail.com>
Date:   2010-06-06 (Sun, 06 Jun 2010)

Changed paths:
  M CMakeLists.txt
  R runtests.sh
  M src/CMakeLists.txt
  R src/generic/CMakeLists.txt
  R src/generic/bt.cpp
  R src/generic/bt.h
  R src/generic/macros.h
  R src/generic/optbase.cpp
  R src/generic/optbase.h
  R src/generic/optimizer.cpp
  R src/generic/optimizer.h
  R src/generic/queuemanager.cpp
  R src/generic/queuemanager.h
  R src/generic/structure.cpp
  R src/generic/structure.h
  R src/generic/tracker.cpp
  R src/generic/tracker.h
  R src/generic/xtal.cpp
  R src/generic/xtal.h
  A src/globalsearch/CMakeLists.txt
  A src/globalsearch/bt.cpp
  A src/globalsearch/bt.h
  A src/globalsearch/macros.h
  A src/globalsearch/optbase.cpp
  A src/globalsearch/optbase.h
  A src/globalsearch/optimizer.cpp
  A src/globalsearch/optimizer.h
  A src/globalsearch/queuemanager.cpp
  A src/globalsearch/queuemanager.h
  A src/globalsearch/structure.cpp
  A src/globalsearch/structure.h
  A src/globalsearch/tracker.cpp
  A src/globalsearch/tracker.h
  M src/randomdock/extension.cpp
  M src/randomdock/extension.h
  M src/randomdock/optimizers/gamess.cpp
  M src/randomdock/optimizers/gamess.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/scene.cpp
  M src/randomdock/structures/scene.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/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_log.cpp
  M src/randomdock/ui/tab_params.cpp
  M src/randomdock/ui/tab_plot.cpp
  M src/randomdock/ui/tab_plot.h
  M src/randomdock/ui/tab_progress.cpp
  M src/randomdock/ui/tab_progress.h
  M src/randomdock/ui/tab_sys.cpp
  M src/xtalopt/CMakeLists.txt
  M src/xtalopt/extension.cpp
  M src/xtalopt/extension.h
  M src/xtalopt/genetic.cpp
  M src/xtalopt/genetic.h
  M src/xtalopt/optimizers/gulp.cpp
  M src/xtalopt/optimizers/gulp.h
  M src/xtalopt/optimizers/pwscf.cpp
  M src/xtalopt/optimizers/pwscf.h
  M src/xtalopt/optimizers/vasp.cpp
  M src/xtalopt/optimizers/vasp.h
  M src/xtalopt/optimizers/xtaloptoptimizer.cpp
  M src/xtalopt/optimizers/xtaloptoptimizer.h
  A src/xtalopt/structures/xtal.cpp
  A src/xtalopt/structures/xtal.h
  M src/xtalopt/testing/xtalopttest.cpp
  M src/xtalopt/testing/xtalopttest.h
  M src/xtalopt/ui/dialog.cpp
  M src/xtalopt/ui/dialog.h
  M src/xtalopt/ui/tab_edit.cpp
  M src/xtalopt/ui/tab_edit.h
  M src/xtalopt/ui/tab_init.cpp
  M src/xtalopt/ui/tab_init.h
  M src/xtalopt/ui/tab_log.cpp
  M src/xtalopt/ui/tab_log.h
  M src/xtalopt/ui/tab_opt.cpp
  M src/xtalopt/ui/tab_opt.h
  M src/xtalopt/ui/tab_plot.cpp
  M src/xtalopt/ui/tab_plot.h
  M src/xtalopt/ui/tab_progress.cpp
  M src/xtalopt/ui/tab_progress.h
  M src/xtalopt/ui/tab_sys.cpp
  M src/xtalopt/ui/tab_sys.h
  M src/xtalopt/xtalopt.cpp
  M src/xtalopt/xtalopt.h
  M tests/CMakeLists.txt
  R tests/checkForUndefinedSymbols.sh
  R tests/checkStateFileGenerator.cpp
  R tests/checkTemplates.cpp

Log Message:
-----------
Merge branch 'encapsulation_enh'