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The branch, MolecuilderGuiTestSuite has been created at 0142f851d6a501dd30409718b5f7f3289064586d (commit) - Log ----------------------------------------------------------------- commit 0142f851d6a501dd30409718b5f7f3289064586d Author: Frederik Heber <heber@ins.uni-bonn.de> Date: Wed May 13 22:24:48 2015 +0200 Added GuiCheck "AddAtoms". commit dadfc2736f073c2cf40480b03f0d4795f9c2208a Author: Frederik Heber <heber@ins.uni-bonn.de> Date: Wed May 13 21:49:52 2015 +0200 Added testsuite "GuiChecks" with extra target guicheck. - this allows starting the testsuite on the graphical interface. - checks for working testlauncher inside molecuildergui with single and multiple scripts. commit cc796287601af4eadd66fddaaaa7126ad060caa0 Author: Frederik Heber <heber@ins.uni-bonn.de> Date: Wed May 13 20:20:52 2015 +0200 Command-line arguments are passed to QApplication inside QtUIFactory. commit 8ea41d1d2614f7b65303812884abed59891384fb Author: Frederik Heber <heber@ins.uni-bonn.de> Date: Wed May 13 20:17:55 2015 +0200 Added "--test"-mode to UI switch in builder_init. - this will allow to launch molecuildergui with a set of scripts to execute. commit f0cf79849c9d80e77e36a5b95dbd51578f8b1ab3 Author: Frederik Heber <heber@ins.uni-bonn.de> Date: Wed May 13 22:06:44 2015 +0200 FIX: Setting window title in QtMainWindow. commit b9b49e727d9d3d89c559b4370e78e73dd898f45d Author: Frederik Heber <heber@ins.uni-bonn.de> Date: Fri Feb 6 14:22:15 2015 +0100 createMoleculeMesh now checks that minradius is at least the minimum bond length in the molecule. commit 88afc98ce3204073139972574abd21cf592b7f3a Author: Frederik Heber <heber@ins.uni-bonn.de> Date: Thu Jan 29 01:25:11 2015 +0100 Enhanced add-bonds and remove-bonds to multiply selected pairs of atoms. - renamed add/remove-bond -> add/remove-bond(s) to emphasize this. - added regression test on three selected atoms. - modified userguide entry for both actions. commit 2fcef36f8dcba275ab6b2280c2ac65fea1f5322a Author: Frederik Heber <heber@ins.uni-bonn.de> Date: Tue Jan 27 22:28:27 2015 +0100 Added SaturateAction that uses SphericalPointDistribution. - added saturate-atoms to userguide. - added regression test fpr saturate-atoms. commit 0241c59e7f10c73f87336715af0aadac2b2d4db1 Author: Frederik Heber <heber@ins.uni-bonn.de> Date: Wed Jun 4 13:23:31 2014 +0200 Trimmed down SphericalPointDistribution to what is needed at the moment. commit f54930fdd572cf1e5e916da920bdad10f75cd695 Author: Frederik Heber <heber@ins.uni-bonn.de> Date: Fri May 30 15:31:15 2014 +0200 Moved all code from header of SphericalPointDistribution into cpp module. commit 041b77534fcad37539d2dc51316181ca20789d92 Author: Frederik Heber <heber@ins.uni-bonn.de> Date: Thu May 29 20:15:26 2014 +0200 Added unit tests for SphericalPointDistribution. commit e895f78dbdbe38b130210c4366e7fed23c4fe47a Author: Frederik Heber <heber@ins.uni-bonn.de> Date: Thu May 29 13:29:03 2014 +0200 Added matchSphericalPointDistributions() to SphericalPointDistribution. - so far we do nothing. commit f47efd4ebdb376bfe1356fa44faf9dfb3aadcee1 Author: Frederik Heber <heber@ins.uni-bonn.de> Date: Sun Jan 25 12:07:22 2015 +0100 FIX: Bond cylinders were wrongly scaled and too long with degree larger than one. - we have to first translate, then rotate, then scale. The last two were interchanged before. This is fixed. commit 605b920d2069e10cd6251ac3594f694e3a77a4aa Author: Frederik Heber <heber@ins.uni-bonn.de> Date: Tue Jan 27 16:33:42 2015 +0100 TESTFIX: Output for target "extracheck" in logs is not helpful if just the log is sent back. - now the resulting energy is stated in the log as well. commit 6a62766a98501b3d23237fd55ecf9e408d515b6e Author: Frederik Heber <heber@ins.uni-bonn.de> Date: Mon Jan 26 21:26:48 2015 +0100 FIX: MPQCData::DoValenceOnly was wrongly initialized. commit 52dfccf25b899535cbc0c015b9e1f78b9091a02f Author: Frederik Heber <heber@ins.uni-bonn.de> Date: Sun Jan 25 22:19:53 2015 +0100 FIX: QDebugStream is now protected against multiple writes to log window. - writes bracketed with bool. - we had multiple, seemingly random segfaults in QDebugStream when inserting new text. commit b569b869983a53f9cfd8504c35519a4e5d5816ae Author: Frederik Heber <heber@ins.uni-bonn.de> Date: Sun Jan 25 18:37:49 2015 +0100 FIX: MPQCCommandFragmentController failed to add jobs due to false return value type. - bool is now an unsigned int. - kudos to Ralph Thesen und Sambasiva Rao Chinnamsetty for stumbling over the bug. commit ca09be78bbfa6e8031a56eeddb3ea077f2898239 Author: Frederik Heber <heber@ins.uni-bonn.de> Date: Sun Jan 25 16:51:25 2015 +0100 FIX: FragmentationAutomationAction checks FragmentControllers' exitflags. - this way we can tell when the connection to the server fails and we need to interrupt the Action and return failure. commit c17aa82e3ef91ee1d287c21853069780b7d77509 Author: Frederik Heber <heber@ins.uni-bonn.de> Date: Sun Jan 25 16:50:27 2015 +0100 FIX: ActionSequence now checks whether an Action in the sequence fails. - otherwise if we are to repeat the sequence for 200 steps and one of the Actions fails on the first step, we still go through all of the remaining steps. commit 0763cebcd4404462360473dcb6a67eb7d3459907 Author: Frederik Heber <heber@ins.uni-bonn.de> Date: Sun Jan 25 14:31:53 2015 +0100 Added BondGraph::checkBondDegree, FragmentationAction only resets degrees when incorrect. - this fixes the bug where the molecular dynamics actions would flip the double bonds in an aromatic ring during the simulation steps because the bond degrees are reset even though the bond graph is present and should be re-used. commit cd5aa0e9ee7d7b9d60b2e207fefdcbdff931dba3 Author: Frederik Heber <heber@ins.uni-bonn.de> Date: Sun Jan 25 14:30:48 2015 +0100 Added correct-bonddegree to MolDyn and StructOpt Actions. - this is not really necessary as FragmentationAction will correct bond degrees but it is nonetheless cleaner this way. commit 329cf3be784f771a68fd139004a418721050fa4c Author: Frederik Heber <heber@ins.uni-bonn.de> Date: Sun Jan 25 13:57:10 2015 +0100 FIX: All MakroActions now have prototype_actions and copy from that. - this fixes the segfault when calling a MakroAction such as MolecularDynamics and unchecking output-every-step, causing the OutputAction to be removed from the sequence, and when re-performing Action with again unchecked option, the action cannot be removed any longer. - prototype_actions is prepared in ActionRegistry on program start and all cloned MakroActions copy their specific actions set and MakroAction accesses it via a ref in callAll(). commit c1d8370d3b839d18339477ec374e2e99aa98c3b7 Author: Frederik Heber <heber@ins.uni-bonn.de> Date: Tue Feb 10 13:18:33 2015 +0100 FIX: [push/pop][Atom/Molecule]Selection would store ptrs instead of ids. - this is potentially risky as popping a selection may occur at a later stage where the ptrs has been deallocated. Hence, we now store only ids and these get reselected on popping. - also fixed some faulty message with respect to associated Actions. commit c2661740e680214aedbfd198a49ab05ae0eedc43 Author: Frederik Heber <heber@ins.uni-bonn.de> Date: Sun Jan 25 13:37:44 2015 +0100 Undoing atom/molecule removal will also recreate bonds. - TESTFIX: Molecule/Remove Undo had wrong check file (bonds were still missing) commit e23fecd7d546524c9be983551b4b3a1efbdea050 Author: Frederik Heber <heber@ins.uni-bonn.de> Date: Sun Jan 25 13:34:57 2015 +0100 Renamed Bond::Contains to Bond::ContainsNr() and added ::ContainsId(). - I just stumbled over this, trying to recreate bonds from removed atoms and Contains looks for the Nr not the Id ... commit 91730001a1c217b3fd68de844f85cfef323e7c5c Author: Frederik Heber <heber@ins.uni-bonn.de> Date: Tue Feb 10 10:23:51 2015 +0100 FIX: UndoRedoHelpers' AddBondsFromBondInfo would add bonds doubly. - also, if adding goes wrong, added bonds are now removed again. commit b56114adf8691cb8640747de16866a6c1d22f7da Author: Frederik Heber <heber@ins.uni-bonn.de> Date: Fri Jan 23 20:43:55 2015 +0100 FIX: Action..::outputAsPython now accesses parameters via getUnvalidated(). - added Value::getUnvalidated() and Parameter::getUnvalidated() for access at store-session. - this fixes a bug when OutputAsAction had been used whose filename would no longer be valid as the file now exists. This would cause an assertion and the whole OutputAsAction would fail. ----------------------------------------------------------------------- hooks/post-receive --