source: src@ bbf6dc

Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Added_ParseSaveFragmentResults AddingActions_SaveParseParticleParameters Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_ParticleName_to_Atom Adding_StructOpt_integration_tests AtomFragments Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.5.4 Candidate_v1.6.0 Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator CombiningParticlePotentialParsing Combining_Subpackages Debian_Package_split Debian_package_split_molecuildergui_only Disabling_MemDebug Docu_Python_wait EmpiricalPotential_contain_HomologyGraph EmpiricalPotential_contain_HomologyGraph_documentation Enable_parallel_make_install Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph FitPartialCharges_GlobalError Fix_BoundInBox_CenterInBox_MoleculeActions Fix_ChargeSampling_PBC Fix_ChronosMutex Fix_FitPartialCharges Fix_FitPotential_needs_atomicnumbers Fix_ForceAnnealing Fix_IndependentFragmentGrids Fix_ParseParticles Fix_ParseParticles_split_forward_backward_Actions Fix_PopActions Fix_QtFragmentList_sorted_selection Fix_Restrictedkeyset_FragmentMolecule Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns Fix_fitting_potentials Fixes ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion FragmentAction_writes_AtomFragments FragmentMolecule_checks_bonddegrees GeometryObjects Gui_Fixes Gui_displays_atomic_force_velocity ImplicitCharges IndependentFragmentGrids IndependentFragmentGrids_IndividualZeroInstances IndependentFragmentGrids_IntegrationTest IndependentFragmentGrids_Sole_NN_Calculation JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix MoreRobust_FragmentAutomation ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PdbParser_setsAtomName PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks Rewrite_FitPartialCharges RotateToPrincipalAxisSystem_UndoRedo SaturateAtoms_findBestMatching SaturateAtoms_singleDegree StoppableMakroAction Subpackage_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg Switchable_LogView ThirdParty_MPQC_rebuilt_buildsystem TrajectoryDependenant_MaxOrder TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps TremoloParser_setsAtomName Ubuntu_1604_changes stable
Name Size Rev Age Author Last Change
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Actions bbf6dc   10 years FrederikHeber Added AtomMirrorAction. - also added regression tests.
Analysis 833b15   10 years FrederikHeber FIX: Changes to function signatures in molecule_geometry. - no more …
Atom 748fc7   10 years FrederikHeber libMolecuilder is now a shared library. - linking error …
Bond 5aaa43   12 years FrederikHeber FIX: Fixed new copyright line since start of 2013 in CodeChecks test. …
Descriptors 748fc7   10 years FrederikHeber libMolecuilder is now a shared library. - linking error …
documentation 5524ae9   10 years FrederikHeber DOCU: Update on test policy with respect to now working valgrind tests.
Dynamics 7f833c   10 years FrederikHeber Giving the maximum components over all force vectors in ForceAnnealing.
Element 748fc7   10 years FrederikHeber libMolecuilder is now a shared library. - linking error …
Filling df9f20   10 years FrederikHeber Refactored FillSurfaceAction to also use FillerPreparators. - added …
Fragmentation 2a6d8c   10 years FrederikHeber DOCUFIX: Doyxygen formula was broken in SaturationDistanceMaximizer.
FunctionApproximation 748fc7   10 years FrederikHeber libMolecuilder is now a shared library. - linking error …
Graph 42ffb5   10 years FrederikHeber FIX: BondGraph::cleanAdjacencyList() killed bonds of time steps …
Helpers adb51ab   11 years FrederikHeber FragmentationAction stores cycles to file and in …
Jobs 748fc7   10 years FrederikHeber libMolecuilder is now a shared library. - linking error …
LinkedCell 052c10   10 years FrederikHeber MEMFIX: Tesselation::operator() did not free linkedlist.
Parameters f8bccc   10 years FrederikHeber FIX: QtQueryList now works with pointers, FileQtQuery gives name of …
Parser 3d70e3   10 years FrederikHeber MEMFIX: Mismatched delete in PdbParser::Save().
Potentials 6b3e5e   10 years FrederikHeber MEMFIX: PartialNucleiChargeFitter lost memory. - operator() and …
Python 74459a   11 years FrederikHeber Added --disable-action-thread to allow disabling of extra run thread. …
RandomNumbers 748fc7   10 years FrederikHeber libMolecuilder is now a shared library. - linking error …
Shapes 748fc7   10 years FrederikHeber libMolecuilder is now a shared library. - linking error …
Tesselation 2b7375   10 years FrederikHeber Removed PrepareClustersInWater().
Thermostats f73351   11 years FrederikHeber FIX: Some Thermostats would cause NaN on zero temperature. - …
UIElements 06b5df   10 years FrederikHeber FIX: CommandLineParser causes idling thread when parsing goes wrong. …
unittests 748fc7   10 years FrederikHeber libMolecuilder is now a shared library. - linking error …
AtomIdSet.cpp 6.0 KB ​ c1353f5   11 years FrederikHeber Added AtomIdSet cstor that converts from a KeySet. - as this requires …
AtomIdSet.hpp 1.9 KB ​ c1353f5   11 years FrederikHeber Added AtomIdSet cstor that converts from a KeySet. - as this requires …
Box.cpp 12.1 KB ​ 25aa5a   10 years FrederikHeber FIX: Box::setM() did not use const ref as argument.
Box.hpp 4.6 KB ​ 25aa5a   10 years FrederikHeber FIX: Box::setM() did not use const ref as argument.
Box_BoundaryConditions.cpp 7.3 KB ​ 94d5ac6   12 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
Box_BoundaryConditions.hpp 2.4 KB ​ de2031   13 years FrederikHeber BoundaryConditionValidator implemented
builder.cpp 1.6 KB ​ 09f615   10 years FrederikHeber MEMFIX: World's homologies not deleted. - main() now uses int status …
builder_init.cpp 4.8 KB ​ 748fc7   10 years FrederikHeber libMolecuilder is now a shared library. - linking error …
builder_init.hpp 328 bytes ​ 415ddd   11 years FrederikHeber ActionQueue now contains a run thread. - otherwise the progress bar …
cleanUp.cpp 7.5 KB ​ 96c7d2   10 years FrederikHeber MEMFIX: PotentialRegistry's dstor forgot cleanup(). - also we purge …
cleanUp.hpp 402 bytes ​ 74459a   11 years FrederikHeber Added --disable-action-thread to allow disabling of extra run thread. …
config.cpp 1.8 KB ​ 94d5ac6   12 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
config.hpp 483 bytes ​ 41a467   13 years FrederikHeber LARGE: config class is now just a tiny container. - this was …
controller.cpp 1.2 KB ​ 94d5ac6   12 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
controller_AddOn_MPQCCommandJob.cpp 1.2 KB ​ 94d5ac6   12 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
controller_MPQCCommandJob.cpp 13.9 KB ​ 5aaa43   12 years FrederikHeber FIX: Fixed new copyright line since start of 2013 in CodeChecks test. …
controller_MPQCCommandJob.hpp 1.1 KB ​ 856d05   12 years FrederikHeber MEMFIX: Added WorldTime and ObserverLog ::purgeInstance() calls. - …
ControllerOptions_MPQCCommandJob.cpp 2.4 KB ​ 94d5ac6   12 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
ControllerOptions_MPQCCommandJob.hpp 910 bytes ​ 856d05   12 years FrederikHeber MEMFIX: Added WorldTime and ObserverLog ::purgeInstance() calls. - …
Formula.cpp 15.1 KB ​ 94d5ac6   12 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
Formula.hpp 4.0 KB ​ 47ed3d   13 years FrederikHeber Removed some old output functions in element, Formula, and molecule. …
IdPool.hpp 2.8 KB ​ b97a60   13 years FrederikHeber Modified IdPool implementation to give either unique or continuous …
IdPool_impl.hpp 3.7 KB ​ 5a4cbc   13 years FrederikHeber VERBOSITY: Increased verbosity threshold of some outputs connected to …
IdPool_policy.hpp 1.0 KB ​ b97a60   13 years FrederikHeber Modified IdPool implementation to give either unique or continuous …
Makefile.am 15.6 KB ​ 748fc7   10 years FrederikHeber libMolecuilder is now a shared library. - linking error …
molecule.cpp 38.2 KB ​ 833b15   10 years FrederikHeber FIX: Changes to function signatures in molecule_geometry. - no more …
molecule.hpp 9.4 KB ​ 833b15   10 years FrederikHeber FIX: Changes to function signatures in molecule_geometry. - no more …
molecule_geometry.cpp 17.1 KB ​ 833b15   10 years FrederikHeber FIX: Changes to function signatures in molecule_geometry. - no more …
molecule_graph.cpp 13.3 KB ​ 5aaa43   12 years FrederikHeber FIX: Fixed new copyright line since start of 2013 in CodeChecks test. …
MoleculeLeafClass.cpp 3.8 KB ​ 339910   12 years FrederikHeber Fragmentation now operates on a single molecule. - FragmentMolecule() …
MoleculeLeafClass.hpp 1.1 KB ​ 339910   12 years FrederikHeber Fragmentation now operates on a single molecule. - FragmentMolecule() …
moleculelist.cpp 21.9 KB ​ 833b15   10 years FrederikHeber FIX: Changes to function signatures in molecule_geometry. - no more …
MoleculeListClass.hpp 1.4 KB ​ dcbb5d   12 years FrederikHeber REFACTOR: Replaced SortIndex by a distinct class to allow replacement.
poolworker.cpp 1.4 KB ​ 1b01e9   12 years FrederikHeber FIX: Server missed forced binding to MPQCJob. - present was only to …
Server.cpp 1.4 KB ​ 1b01e9   12 years FrederikHeber FIX: Server missed forced binding to MPQCJob. - present was only to …
types.hpp 482 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
version.h 103 bytes ​ 5f8660a   14 years FrederikHeber Changed PACKAGENAME and version. - rename ESPACKVersion in …
World.cpp 25.8 KB ​ 388ddd   10 years FrederikHeber World::setTime() now only copies bond graph, does not re-create it. - …
World.hpp 16.6 KB ​ 2a8731   11 years FrederikHeber World now has channel TimeChanged. - FIX: SetWorldTimeAction uses now …
World_calculations.hpp 743 bytes ​ 3139b2   13 years FrederikHeber Renamed ActionTrait and ActionTraits. - the specialized Trait …
WorldTime.cpp 2.1 KB ​ 5aaa43   12 years FrederikHeber FIX: Fixed new copyright line since start of 2013 in CodeChecks test. …
WorldTime.hpp 2.0 KB ​ e3f9b8   11 years FrederikHeber FIX: WorldTime's dstor is now virtual.
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