source: src@ 35ab62

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 Candidate_v1.7.0 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
../
Actions df0c80   10 years FrederikHeber FIX: Filling actions did not use minimum distance for tesselated …
Analysis 2affd1   10 years FrederikHeber Removed molecules_deprecated from World and unnecessary includes of …
Atom 1187c5   10 years FrederikHeber FIX: QtObservedAtom's AtomMoleculeIndex was not informed of molecule …
Bond 2edf77   10 years FrederikHeber DISTFIX: Added AdjacencyMatcher and TriangleMatcher noinst targets. - …
Descriptors a58c16   10 years FrederikHeber Replaced World::getAllAtoms() by const version where possible.
documentation 0824dd   10 years FrederikHeber Enhanced documentation for Qt constructs.
Dynamics 7f833c   11 years FrederikHeber Giving the maximum components over all force vectors in ForceAnnealing.
Element 3b1c36   10 years FrederikHeber Entered HBondDistance results from VSpeShape into elements_db. - we …
Filling df0c80   10 years FrederikHeber FIX: Filling actions did not use minimum distance for tesselated …
Fragmentation 2affd1   10 years FrederikHeber Removed molecules_deprecated from World and unnecessary includes of …
FunctionApproximation b40690   10 years FrederikHeber Fit..PotentialAction now allow setting maximum number of optimization …
Graph 2affd1   10 years FrederikHeber Removed molecules_deprecated from World and unnecessary includes of …
Helpers 143263   10 years FrederikHeber Added getSelected..Ids() for both atoms and molecules. - added static …
Jobs 62d092   10 years FrederikHeber Rewrote ChargeSmearer to use visitor pattern. - this is used for …
LinkedCell d4ba3f   10 years FrederikHeber Extracted common code out of Molecule/AtomObserver into …
Parameters 2f429e   10 years FrederikHeber Elements are now parsed as string (and tried for being int). - this …
Parser 2affd1   10 years FrederikHeber Removed molecules_deprecated from World and unnecessary includes of …
Potentials b40690   10 years FrederikHeber Fit..PotentialAction now allow setting maximum number of optimization …
Python a963cf   10 years FrederikHeber executePythonScriptFile() calls executePythonScript() now.
RandomNumbers 748fc7   11 years FrederikHeber libMolecuilder is now a shared library. - linking error …
Shapes 574d377   10 years FrederikHeber Using static Observable::..NotificationsChannel() functions. - …
Tesselation 2edf77   10 years FrederikHeber DISTFIX: Added AdjacencyMatcher and TriangleMatcher noinst targets. - …
Thermostats f73351   12 years FrederikHeber FIX: Some Thermostats would cause NaN on zero temperature. - …
UIElements 35ab62   10 years FrederikHeber Half of the bonds are showing up again. - but the other half is …
unittests 574d377   10 years FrederikHeber Using static Observable::..NotificationsChannel() functions. - …
AtomIdSet.cpp 6.3 KB ​ f01769   10 years FrederikHeber Replaced World::getAtom() wherever possible by const version. - some …
AtomIdSet.hpp 2.0 KB ​ f01769   10 years FrederikHeber Replaced World::getAtom() wherever possible by const version. - some …
Box.cpp 12.2 KB ​ 574d377   10 years FrederikHeber Using static Observable::..NotificationsChannel() functions. - …
Box.hpp 4.6 KB ​ 25aa5a   11 years FrederikHeber FIX: Box::setM() did not use const ref as argument.
Box_BoundaryConditions.cpp 7.3 KB ​ 94d5ac6   13 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 1.8 KB ​ c13b91   10 years FrederikHeber Gui is returning error code of 5 (in test mode) if (last) action …
builder_init.cpp 5.4 KB ​ 687ef1   10 years FrederikHeber FIX: molecuilder.py is now loaded after GUI is done initializing. - …
builder_init.hpp 327 bytes ​ 7d0a4e   10 years FrederikHeber Storing the id of the main thread in static global variable. - this …
cleanUp.cpp 7.7 KB ​ 5d8f4f   10 years FrederikHeber Added MoleculeObserver as pendant to AtomObserver for molecules.
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   13 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
config.hpp 483 bytes ​ 41a467   14 years FrederikHeber LARGE: config class is now just a tiny container. - this was …
controller.cpp 1.2 KB ​ 94d5ac6   13 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   13 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
controller_MPQCCommandJob.cpp 13.9 KB ​ 7537d1   10 years FrederikHeber Removing setting net force to zero and setting hasForce to true.
controller_MPQCCommandJob.hpp 1.1 KB ​ 856d05   13 years FrederikHeber MEMFIX: Added WorldTime and ObserverLog ::purgeInstance() calls. - …
ControllerOptions_MPQCCommandJob.cpp 2.4 KB ​ 94d5ac6   13 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
ControllerOptions_MPQCCommandJob.hpp 910 bytes ​ 856d05   13 years FrederikHeber MEMFIX: Added WorldTime and ObserverLog ::purgeInstance() calls. - …
EntityObserver.hpp 2.1 KB ​ d4ba3f   10 years FrederikHeber Extracted common code out of Molecule/AtomObserver into …
EntityObserver_impl.hpp 1.5 KB ​ d4ba3f   10 years FrederikHeber Extracted common code out of Molecule/AtomObserver into …
Formula.cpp 15.1 KB ​ 94d5ac6   13 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
Formula.hpp 4.0 KB ​ 47ed3d   14 years FrederikHeber Removed some old output functions in element, Formula, and molecule. …
IdPool.hpp 2.8 KB ​ b97a60   14 years FrederikHeber Modified IdPool implementation to give either unique or continuous …
IdPool_impl.hpp 3.7 KB ​ 5a4cbc   14 years FrederikHeber VERBOSITY: Increased verbosity threshold of some outputs connected to …
IdPool_policy.hpp 1.0 KB ​ b97a60   14 years FrederikHeber Modified IdPool implementation to give either unique or continuous …
Makefile.am 15.8 KB ​ eb6552   10 years FrederikHeber Deleted MoleculeListClass. - finally ... some veeeery old legacy …
molecule.cpp 46.7 KB ​ deb5ee   10 years FrederikHeber Removed molecule's AboutToBeRemoved channel.
molecule.hpp 14.2 KB ​ deb5ee   10 years FrederikHeber Removed molecule's AboutToBeRemoved channel.
molecule_geometry.cpp 17.6 KB ​ f01769   10 years FrederikHeber Replaced World::getAtom() wherever possible by const version. - some …
molecule_graph.cpp 13.3 KB ​ 5aaa43   12 years FrederikHeber FIX: Fixed new copyright line since start of 2013 in CodeChecks test. …
MoleculeLeafClass.cpp 3.7 KB ​ a7aebd   11 years FrederikHeber World removes empty molecules. - on destroyAtom() of molecule's last …
MoleculeLeafClass.hpp 1.1 KB ​ 339910   13 years FrederikHeber Fragmentation now operates on a single molecule. - FragmentMolecule() …
MoleculeObserver.cpp 1.7 KB ​ d4ba3f   10 years FrederikHeber Extracted common code out of Molecule/AtomObserver into …
MoleculeObserver.hpp 896 bytes ​ d4ba3f   10 years FrederikHeber Extracted common code out of Molecule/AtomObserver into …
poolworker.cpp 1.4 KB ​ 1b01e9   13 years FrederikHeber FIX: Server missed forced binding to MPQCJob. - present was only to …
Server.cpp 1.4 KB ​ 1b01e9   13 years FrederikHeber FIX: Server missed forced binding to MPQCJob. - present was only to …
ThreadGuard.hpp 810 bytes ​ 7d0a4e   10 years FrederikHeber Storing the id of the main thread in static global variable. - this …
types.hpp 482 bytes ​ 56f73b   15 years FrederikHeber Added config.h also to all header files, code check test ascertain …
version.h 103 bytes ​ 5f8660a   15 years FrederikHeber Changed PACKAGENAME and version. - rename ESPACKVersion in …
World.cpp 32.1 KB ​ 2affd1   10 years FrederikHeber Removed molecules_deprecated from World and unnecessary includes of …
World.hpp 19.8 KB ​ 2affd1   10 years FrederikHeber Removed molecules_deprecated from World and unnecessary includes of …
World_calculations.hpp 743 bytes ​ 3139b2   14 years FrederikHeber Renamed ActionTrait and ActionTraits. - the specialized Trait …
WorldTime.cpp 2.1 KB ​ 574d377   10 years FrederikHeber Using static Observable::..NotificationsChannel() functions. - …
WorldTime.hpp 2.0 KB ​ e3f9b8   12 years FrederikHeber FIX: WorldTime's dstor is now virtual.
  • Property mode set to 040000
Note: See TracBrowser for help on using the repository browser.