Timeline
04/23/12:
- 10:01 Changeset [feb0be84fd7079b3b9708e255915a9a7a676e7e0] by
- Merge branch 'ENH_logo' into stable
- 10:01 Changeset [ae9d497e1768389434846a97a94b83979172cd02] by
- Merge branch 'ENH_logo'
- 10:00 Changeset [b93e76e6a4872835e24508ad04276cdcccb9edcb] by
- Add XtalOpt? logo to dialog.
04/20/12:
- 12:25 Installation edited by
- Add note about Kerberos (USE_CLI_SSH) and bump known-good OB version. (diff)
- 12:05 Changeset [0162d49376332d68a513f8ed94e5ba6d4d046850] by
- Merge branch 'ENH_molecular' Conflicts: …
- 11:21 Changeset [e807715b2587cf92c89265fc6a87c79c9b0f25ec] by
- Fix name of class in sshmanager cli test.
- 11:15 Changeset [7c404059fddb2c20a2602ebb4a8bb20ed8982ea5] by
- Last minute changes before merging.
- 11:14 Changeset [40f95c3c30e4ea36ea513adf13824efb842d1f4f] by
- Added aspirin.cml to testdata.
- 11:14 Changeset [6f0ff139feb6c311057b430a8056ab5944cb7906] by
- Remove structure injection from the progress context menu for molecular …
- 11:14 Changeset [34a9feba9f54ad72ca388739cc82171b73c2ee2f] by
- Added a molecularxtalsupercellgenerator. This will probably be renamed …
- 11:14 Changeset [e56318b02da45e245862160def69b67956b10f7a] by
- Added a optimizer/queueinterface combo that uses OpenBabel? FFs.
- 11:14 Changeset [36b0cdd655d4bbf8c1a6683945924f5b76bbdaa5] by
- Added GUI elements for MXtal operators.
- 11:14 Changeset [e2a4c2b255d5f9dafbf4c6ebdee651f3482d73dd] by
- Install MolecularXtalMutator?.
- 11:14 Changeset [cccea623e5f4db0fd01fb21d682b723f48491e07] by
- Implement and clean up save/resume/exit handlers for molecularxtals.
- 11:14 Changeset [3fad04f202011207718ad7420c5a2c1fec77aed5] by
- Use hydrogen-ignoring duplicate matching method for MolecularXtals?.
- 11:14 Changeset [bb6794a2da30e3de0c7f344535701b1d94bbc396] by
- Make maximum number of conformers configurable.
- 11:14 Changeset [3d7d7d17217c6c47e86f818cb2a342ab52884abe] by
- Add a post-optimization check.
- 11:14 Changeset [e9cc965093556519e37b6e7894679873ca55713e] by
- Split out concrete Internal QI from Local QI, make Local abstract.
- 11:09 Changeset [06f244abd607a7c31b6ed64e2a2c378638e727d2] by
- Added a preoptimization queue for MolecularXtals?.
- 11:09 Changeset [10b299318b17c6c19076d98973054c8084dde292] by
- Check that non-bonded atoms aren't too close to a bond in checkXtal.
- 11:09 Changeset [134b4c7b62dd304d61adc89e84272e1e68ab4929] by
- Added MolecularXtalOptimizer? class for MMFF94s geometry optimizations.
- 11:09 Changeset [364d7157c1b4363ccb37a2c39e7e8579d62163d3] by
- Added interface to MOPAC code.
- 11:08 Changeset [2dfbce2902e0a7fdb5e2e9552b58804b7e9e7c85] by
- Clean up structure loading code in Optimizer.
- 11:08 Changeset [fd18bceb9da88f56455c647743d7f368e10c6be2] by
- Make submolecules coherent in reemitMoleculeChanged.
- 11:08 Changeset [b10bacf8741bd55013c8910ad5b95869b15f1ac9] by
- Make coordsFrac and coordsFracId keywords print coherent submolecules.
- 11:08 Changeset [2725e2b7f3f9c7aca8436e7efe8b4075e097f4ba] by
- Added XtalOpt::replaceWithRandom[M]Xtal()
- 11:08 Changeset [bea169516b1c2a35f2b8a030fa4d731c09e954ec] by
- Added XtalOpt::replaceWithOffspring[M]Xtal()
- 11:08 Changeset [a426e387c8cde074662fe6aa3a60c39141e5390b] by
- Add XtalOpt::generateNewMXtal().
- 11:08 Changeset [036c828437ec98a9c38307ff8c60226a84bd6ccc] by
- Modify XtalOpt::startSearch to be MolecularXtal? aware.
- 11:08 Changeset [b36416ca07793de958e51048bee33c80dcbbbfa8] by
- Add keyword %gulpConnect% for explicit bonding in GULP.
- 11:08 Changeset [5daf8ccce874f9f1bc6553c855fd5e3d41b1760a] by
- Added a molecular xtal scheme for GULP with parameters for urea.
- 11:08 Changeset [c74905146224aca2561021b2a62fd76b1a953c5f] by
- Added a lookup table to map optimizer indices to molecule indices.
- 11:08 Changeset [c2318e79c11cd959b4045a66ff137e69b37fe149] by
- Remove unnecessary casts from OptBase::interpretKeyword
- 11:08 Changeset [6223b4b9a2949be703a9c22832fce4381c3a05d0] by
- Added and hooked in XtalOpt::initializeSubMoleculeSources()
- 11:08 Changeset [a0425103fe03968948428175cc54e915e305ca09] by
- Added an overload to checkInteratomicDistances that uses an atom list
- 11:08 Changeset [7f91556ad08d8da4457f91c2739d0f32c5d43be0] by
- Added SubMoleculeRanker? to prepare for smart operators.
- 11:08 Changeset [663f7278b81f8fa3d7c01ce90670339cc97fdd3c] by
- Added mxtal-oriented genetic operators.
- 11:08 Changeset [14ede0a53114c3a5d7f88a2fcc3ddc7bedee3cb9] by
- Added a HoleFinder? class that locates empty space in a unit cell.
- 11:08 Changeset [1ae976666b98e4d3d468799a3ea2a9c0e7fb93a1] by
- Added MolecularXtalMutator? class that implements a smart mutation.
- 11:08 Changeset [117510b4c3d17b2fcf1770516966b0467e323bda] by
- Added XtalOpt::generateRandomMXtal.
- 11:08 Changeset [6cfc97009f355542f96affffe506e3eb96a8295d] by
- Add hasBestOffspring ivar to Structure.
- 11:08 Changeset [6c5fff4a3b44e32834e15943b2380b93e8c0e5e9] by
- Make Structure::copyStructure virtual.
- 11:08 Changeset [ea027bb3bd385744be22213fdb6f5b07ed6c75dc] by
- Make progress bar easier to share by informing requests if it in already …
- 11:08 Changeset [765823687709e2ae5f572a5c5ad94322a045998f] by
- Initial version of MolecularXtal?, SubMolecule?, and SMSource.
- 11:08 Changeset [ce5662a47dc849727ca88c6f34581aa2fb428539] by
- Added XtalOpt::isMolecularXtalSearch()
- 11:08 Changeset [faeb62eba43a97dc6bda3c7c5063aa188eebbcfc] by
- Added GUI elements to set/persist XtalOpt::isMolecularXtalSearch().
- 11:08 Changeset [8225cd205d2e1c0710d9fd5778d3d82096dfdb7d] by
- Added molecular xtal composition variable.
- 11:08 Changeset [4ba86e63c1d90ab16bbaf775a52ef6d6884e92b1] by
- Added GUI for specifying submolecules.
- 11:08 Changeset [fd55e0ad1949035eaa9bd7f18ac76422b95a0ab6] by
- Add functions to shorten vectors using translational symmetry.
- 11:08 Changeset [2753161408278a68e2c8814f86602abb2609aca5] by
- Fail if attempting to load an empty structure.
- 11:08 Changeset [9e95dd8ff05095921ecd2cd8790c9759bbb16155] by
- Added missing case values.
04/19/12:
- 13:05 Changeset [5beee35f5407dc3857589f56df5e9fa25e193ba3] by
- Merge branch 'ENH_cli_ssh' into stable
- 13:04 Changeset [ccaddc851b23801560b424d58fb69c5adbdb63f6] by
- Merge branch 'ENH_cli_ssh' Conflicts: src/globalsearch/sshconnection.cpp
- 12:55 Changeset [21607021b01bba8b0d4c247288be2001d8420128] by
- Added a command-line ssh backend for remote communication.
- 08:31 Changeset [02ae4b1764e774e30d15e93c45407fc63e0867fd] by
- Split out libssh backend, leaving abstract SSHManager and SSHConnections. …
- 05:56 Changeset [d03fe193904c6683cb710d185fbeb0798a0bce47] by
- Merge branch 'MAINT_use_sys_libssh' into stable
04/16/12:
- 12:21 Changeset [639ecc9e5f4eff9292e865088cb1a97d3330f7a6] by
- Merge branch 'example_extension' into stable
- 12:21 Changeset [03e1713dcb4523fd4e03e6f33d1ded2ca659f854] by
- Merge branch 'example_extension'
- 12:20 Changeset [a400ed8a0b0f680771b1d607ff822f898e173940] by
- Added an example extension.
- 12:20 Changeset [4a29afb7cf560582869e7386ffa18701dc7ed444] by
- Clean up local queue interface.
- 12:20 Changeset [986190bae34d8072425d2e7527784389535fb576] by
- Starting signals should be direct connections.
- 12:15 AddingNewExtension edited by
- (diff)
- 12:15 AddingNewExtension edited by
- (diff)
- 11:34 AddingNewExtension created by
- Added page describing the classes in ExampleSearch.
- 10:46 DeveloperInfo edited by
- Create AddingNewExtension page. (diff)
04/10/12:
- 10:20 Changeset [09c709c242223c7154743e3a1588fcde9377cb75] by
- Merge branch 'rd_replaceWithRandomFix'
- 10:20 Changeset [13675db7a468ab1f577ce27284e0a27ffb325b6b] by
- Merge branch 'rd_replaceWithRandomFix' into stable
- 10:19 Changeset [c45f12d3e11798deb688d4ade5e4d147107f85b7] by
- Fix bug in RandomDock? random scene replacement.
- 09:55 Changeset [66010c4186fa5e8a683056aaf273cb4d6325de9c] by
- Merge branch 'gcc_4_7_fixes'
- 09:54 Changeset [d43feca8635adbde880949e2aa563703607b2fbd] by
- Merge branch 'gcc_4_7_fixes' into stable
- 09:54 Changeset [2e4b00cb795cc6cd5129163bb94b4207b9226ba9] by
- Add unistd.h (gcc 4.7 moved headers around a bit)
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