source: src@ 5524ae9

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
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unittests 748fc7   11 years FrederikHeber libMolecuilder is now a shared library. - linking error …
UIElements 11d433   11 years FrederikHeber MEMFIX: ActionQueue was not stopped() when argument parsing failed. - …
Thermostats f73351   12 years FrederikHeber FIX: Some Thermostats would cause NaN on zero temperature. - …
Tesselation 052c10   11 years FrederikHeber MEMFIX: Tesselation::operator() did not free linkedlist.
Shapes 748fc7   11 years FrederikHeber libMolecuilder is now a shared library. - linking error …
RandomNumbers 748fc7   11 years FrederikHeber libMolecuilder is now a shared library. - linking error …
Python 74459a   11 years FrederikHeber Added --disable-action-thread to allow disabling of extra run thread. …
Potentials 6b3e5e   11 years FrederikHeber MEMFIX: PartialNucleiChargeFitter lost memory. - operator() and …
Parser 3d70e3   11 years FrederikHeber MEMFIX: Mismatched delete in PdbParser::Save().
Parameters 748fc7   11 years FrederikHeber libMolecuilder is now a shared library. - linking error …
LinkedCell 052c10   11 years FrederikHeber MEMFIX: Tesselation::operator() did not free linkedlist.
Jobs 748fc7   11 years FrederikHeber libMolecuilder is now a shared library. - linking error …
Helpers adb51ab   12 years FrederikHeber FragmentationAction stores cycles to file and in …
Graph 748fc7   11 years FrederikHeber libMolecuilder is now a shared library. - linking error …
FunctionApproximation 748fc7   11 years FrederikHeber libMolecuilder is now a shared library. - linking error …
Fragmentation 185e6f   11 years FrederikHeber MEMFIX: SaturationDistanceMaximizer::operator() did not delete Advocate.
Filling 748fc7   11 years FrederikHeber libMolecuilder is now a shared library. - linking error …
Element 748fc7   11 years FrederikHeber libMolecuilder is now a shared library. - linking error …
Dynamics 7f833c   11 years FrederikHeber Giving the maximum components over all force vectors in ForceAnnealing.
documentation 5524ae9   11 years FrederikHeber DOCU: Update on test policy with respect to now working valgrind tests.
Descriptors 748fc7   11 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. …
Atom 748fc7   11 years FrederikHeber libMolecuilder is now a shared library. - linking error …
Analysis 7ee21d   11 years FrederikHeber MEMFIX: Many analysis_correlation function allocated return map twice. …
Actions 8d4eaa   11 years FrederikHeber MEMFIX: ElementDbAction would loose memory when parsing command-line …
WorldTime.hpp 2.0 KB ​ e3f9b8   12 years FrederikHeber FIX: WorldTime's dstor is now virtual.
WorldTime.cpp 2.1 KB ​ 5aaa43   12 years FrederikHeber FIX: Fixed new copyright line since start of 2013 in CodeChecks test. …
World_calculations.hpp 743 bytes ​ 3139b2   14 years FrederikHeber Renamed ActionTrait and ActionTraits. - the specialized Trait …
World.hpp 16.6 KB ​ 2a8731   12 years FrederikHeber World now has channel TimeChanged. - FIX: SetWorldTimeAction uses now …
World.cpp 24.3 KB ​ 09f615   11 years FrederikHeber MEMFIX: World's homologies not deleted. - main() now uses int status …
version.h 103 bytes ​ 5f8660a   15 years FrederikHeber Changed PACKAGENAME and version. - rename ESPACKVersion in …
types.hpp 482 bytes ​ 56f73b   15 years FrederikHeber Added config.h also to all header files, code check test ascertain …
Server.cpp 1.4 KB ​ 1b01e9   13 years FrederikHeber FIX: Server missed forced binding to MPQCJob. - present was only to …
poolworker.cpp 1.4 KB ​ 1b01e9   13 years FrederikHeber FIX: Server missed forced binding to MPQCJob. - present was only to …
MoleculeListClass.hpp 1.4 KB ​ dcbb5d   13 years FrederikHeber REFACTOR: Replaced SortIndex by a distinct class to allow replacement.
moleculelist.cpp 21.9 KB ​ 7d82a5   13 years FrederikHeber Changed bond::ptr into boost::shared_ptr. Changes: - refactored some …
MoleculeLeafClass.hpp 1.1 KB ​ 339910   13 years FrederikHeber Fragmentation now operates on a single molecule. - FragmentMolecule() …
MoleculeLeafClass.cpp 3.8 KB ​ 339910   13 years FrederikHeber Fragmentation now operates on a single molecule. - FragmentMolecule() …
molecule_graph.cpp 13.3 KB ​ 5aaa43   12 years FrederikHeber FIX: Fixed new copyright line since start of 2013 in CodeChecks test. …
molecule_geometry.cpp 18.2 KB ​ 9291d04   13 years FrederikHeber Split saturation with hydrogen of treatment of hydrogen. - now …
molecule.hpp 9.5 KB ​ 06804b   11 years FrederikHeber Removed molecule::AddHydrogenReplacement() and BreadthFirstSearchAdd. …
molecule.cpp 38.5 KB ​ 06804b   11 years FrederikHeber Removed molecule::AddHydrogenReplacement() and BreadthFirstSearchAdd. …
Makefile.am 15.6 KB ​ 748fc7   11 years FrederikHeber libMolecuilder is now a shared library. - linking error …
IdPool_policy.hpp 1.0 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.hpp 2.8 KB ​ b97a60   14 years FrederikHeber Modified IdPool implementation to give either unique or continuous …
Formula.hpp 4.0 KB ​ 47ed3d   14 years FrederikHeber Removed some old output functions in element, Formula, and molecule. …
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 …
ControllerOptions_MPQCCommandJob.hpp 910 bytes ​ 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 …
controller_MPQCCommandJob.hpp 1.1 KB ​ 856d05   13 years FrederikHeber MEMFIX: Added WorldTime and ObserverLog ::purgeInstance() calls. - …
controller_MPQCCommandJob.cpp 13.9 KB ​ 5aaa43   12 years FrederikHeber FIX: Fixed new copyright line since start of 2013 in CodeChecks test. …
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.cpp 1.2 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 …
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 …
cleanUp.hpp 402 bytes ​ 74459a   11 years FrederikHeber Added --disable-action-thread to allow disabling of extra run thread. …
cleanUp.cpp 7.5 KB ​ 96c7d2   11 years FrederikHeber MEMFIX: PotentialRegistry's dstor forgot cleanup(). - also we purge …
builder_init.hpp 328 bytes ​ 415ddd   11 years FrederikHeber ActionQueue now contains a run thread. - otherwise the progress bar …
builder_init.cpp 4.8 KB ​ 748fc7   11 years FrederikHeber libMolecuilder is now a shared library. - linking error …
builder.cpp 1.6 KB ​ 09f615   11 years FrederikHeber MEMFIX: World's homologies not deleted. - main() now uses int status …
Box_BoundaryConditions.hpp 2.4 KB ​ de2031   13 years FrederikHeber BoundaryConditionValidator implemented
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.hpp 4.6 KB ​ 25aa5a   11 years FrederikHeber FIX: Box::setM() did not use const ref as argument.
Box.cpp 12.1 KB ​ 25aa5a   11 years FrederikHeber FIX: Box::setM() did not use const ref as argument.
AtomIdSet.hpp 1.9 KB ​ c1353f5   12 years FrederikHeber Added AtomIdSet cstor that converts from a KeySet. - as this requires …
AtomIdSet.cpp 6.0 KB ​ c1353f5   12 years FrederikHeber Added AtomIdSet cstor that converts from a KeySet. - as this requires …
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