source: src@ 20f9b5

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 574d377   9 years FrederikHeber Using static Observable::..NotificationsChannel() functions. - …
Analysis 99db9b   9 years FrederikHeber Replaced all World::getSelected...() to const version where possible. …
Atom 574d377   9 years FrederikHeber Using static Observable::..NotificationsChannel() functions. - …
Bond 574d377   9 years FrederikHeber Using static Observable::..NotificationsChannel() functions. - …
Descriptors a58c16   9 years FrederikHeber Replaced World::getAllAtoms() by const version where possible.
documentation c307ba   9 years FrederikHeber DOCU: Enhanced description of test policy on version update.
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 a58c16   9 years FrederikHeber Replaced World::getAllAtoms() by const version where possible.
Fragmentation fac58f   9 years FrederikHeber Converted FormatParser::save() to using vector of const atom ptrs. - …
FunctionApproximation 748fc7   10 years FrederikHeber libMolecuilder is now a shared library. - linking error …
Graph a58c16   9 years FrederikHeber Replaced World::getAllAtoms() by const version where possible.
Helpers 143263   9 years FrederikHeber Added getSelected..Ids() for both atoms and molecules. - added static …
Jobs 748fc7   10 years FrederikHeber libMolecuilder is now a shared library. - linking error …
LinkedCell 574d377   9 years FrederikHeber Using static Observable::..NotificationsChannel() functions. - …
Parameters 80f678   9 years FrederikHeber FIX: Added Parameters Value_Elements to correctly set vector of …
Parser fac58f   9 years FrederikHeber Converted FormatParser::save() to using vector of const atom ptrs. - …
Potentials 423449   10 years FrederikHeber DISTFIX: POTENTIALSOURCES was overwritten, not added to.
Python a963cf   9 years FrederikHeber executePythonScriptFile() calls executePythonScript() now.
RandomNumbers 748fc7   10 years FrederikHeber libMolecuilder is now a shared library. - linking error …
Shapes 574d377   9 years FrederikHeber Using static Observable::..NotificationsChannel() functions. - …
Tesselation 3532b7   9 years FrederikHeber DISTFIX: adjacencymatcher and trianglematcher are check_PROGRAMS, not …
Thermostats f73351   12 years FrederikHeber FIX: Some Thermostats would cause NaN on zero temperature. - …
UIElements 20f9b5   9 years FrederikHeber GLWorldScene propagates changed mol id to GLMoleculeObject_molecule. …
unittests 574d377   9 years FrederikHeber Using static Observable::..NotificationsChannel() functions. - …
AtomIdSet.cpp 6.3 KB ​ f01769   9 years FrederikHeber Replaced World::getAtom() wherever possible by const version. - some …
AtomIdSet.hpp 2.0 KB ​ f01769   9 years FrederikHeber Replaced World::getAtom() wherever possible by const version. - some …
Box.cpp 12.2 KB ​ 574d377   9 years FrederikHeber Using static Observable::..NotificationsChannel() functions. - …
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 1.8 KB ​ c13b91   10 years FrederikHeber Gui is returning error code of 5 (in test mode) if (last) action …
builder_init.cpp 5.4 KB ​ 7d0a4e   9 years FrederikHeber Storing the id of the main thread in static global variable. - this …
builder_init.hpp 327 bytes ​ 7d0a4e   9 years FrederikHeber Storing the id of the main thread in static global variable. - this …
cleanUp.cpp 7.6 KB ​ 574d377   9 years FrederikHeber Using static Observable::..NotificationsChannel() functions. - …
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 15.7 KB ​ 7d0a4e   9 years FrederikHeber Storing the id of the main thread in static global variable. - this …
molecule.cpp 41.2 KB ​ 574d377   9 years FrederikHeber Using static Observable::..NotificationsChannel() functions. - …
molecule.hpp 10.3 KB ​ f54524   9 years FrederikHeber FIX: Molecule has new signal IndexChanged. - this has been overlooked …
molecule_geometry.cpp 17.6 KB ​ f01769   9 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   10 years FrederikHeber World removes empty molecules. - on destroyAtom() of molecule's last …
MoleculeLeafClass.hpp 1.1 KB ​ 339910   12 years FrederikHeber Fragmentation now operates on a single molecule. - FragmentMolecule() …
moleculelist.cpp 22.0 KB ​ fac58f   9 years FrederikHeber Converted FormatParser::save() to using vector of const atom ptrs. - …
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 …
ThreadGuard.hpp 810 bytes ​ 7d0a4e   9 years FrederikHeber Storing the id of the main thread in static global variable. - this …
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 29.6 KB ​ 574d377   9 years FrederikHeber Using static Observable::..NotificationsChannel() functions. - …
World.hpp 18.4 KB ​ 143263   9 years FrederikHeber Added getSelected..Ids() for both atoms and molecules. - added static …
World_calculations.hpp 743 bytes ​ 3139b2   13 years FrederikHeber Renamed ActionTrait and ActionTraits. - the specialized Trait …
WorldTime.cpp 2.1 KB ​ 574d377   9 years FrederikHeber Using static Observable::..NotificationsChannel() functions. - …
WorldTime.hpp 2.0 KB ​ e3f9b8   11 years FrederikHeber FIX: WorldTime's dstor is now virtual.
  • Property mode set to 040000
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