source: src@ 48d20d

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 48d20d   12 years FrederikHeber Added new action FitPotentialAction to fit empirical potentials. - …
Analysis 214240   12 years FrederikHeber FIX: Most of the includedirs were wrongly set. - each just needs to …
Atom 378fc6b   12 years FrederikHeber Refactored CorrectBondDegree() and resetBondDegree() out of …
Bond 1f693d   12 years FrederikHeber Wrapped Bond::BondDegree in getter. - This is preparatory for a new …
Descriptors feb5d0   12 years FrederikHeber Added SelectiveConstIterator, allows for constant iteration over …
documentation 48d20d   12 years FrederikHeber Added new action FitPotentialAction to fit empirical potentials. - …
Dynamics 4882d5   12 years FrederikHeber Rewrote VerletIntegrationAction to diminish dependence on ForceMatrix. …
Element 214240   12 years FrederikHeber FIX: Most of the includedirs were wrongly set. - each just needs to …
Filling 214240   12 years FrederikHeber FIX: Most of the includedirs were wrongly set. - each just needs to …
Fragmentation f7ce2b   12 years FrederikHeber FIX: HomologyGraph::operator<<() did print last comma, too.
FunctionApproximation 57f14c   12 years FrederikHeber FIX: Extractors::_detail::convertElementcountsToTargets() complains …
Graph 4f04ab8   12 years FrederikHeber Using boost::graph to obtain maximum matching for bond degree …
Helpers 214240   12 years FrederikHeber FIX: Most of the includedirs were wrongly set. - each just needs to …
Jobs e2925fd   12 years FrederikHeber Split long-range calculations into two parts to overcome E-N-potential …
LinkedCell 708277   12 years FrederikHeber FIX: Using fixed Observer in CodePatterns 1.2.6. - we now require …
Parameters 24ac59   12 years FrederikHeber Added PotentialTypeValidator. - checks that user has entered a type …
Parser 1f693d   12 years FrederikHeber Wrapped Bond::BondDegree in getter. - This is preparatory for a new …
Potentials 931077   12 years FrederikHeber Using PotentialTypes in PotentialFactory. - used for creating the …
RandomNumbers 214240   12 years FrederikHeber FIX: Most of the includedirs were wrongly set. - each just needs to …
Shapes 708277   12 years FrederikHeber FIX: Using fixed Observer in CodePatterns 1.2.6. - we now require …
Tesselation 1f693d   12 years FrederikHeber Wrapped Bond::BondDegree in getter. - This is preparatory for a new …
Thermostats 5251af   12 years FrederikHeber FIX: ThermoStatContainer generated a default thermostat but did not …
UIElements 24ac59   12 years FrederikHeber Added PotentialTypeValidator. - checks that user has entered a type …
unittests 708277   12 years FrederikHeber FIX: Using fixed Observer in CodePatterns 1.2.6. - we now require …
AtomIdSet.cpp 5.8 KB ​ 94d5ac6   12 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
AtomIdSet.hpp 1.8 KB ​ 6aad6f   13 years FrederikHeber FIX: molecule::containsAtom() is now const and has const param, added …
Box.cpp 12.1 KB ​ 708277   12 years FrederikHeber FIX: Using fixed Observer in CodePatterns 1.2.6. - we now require …
Box.hpp 4.6 KB ​ 97f9b9   13 years FrederikHeber SetBoundaryConditionsAction requires vector<string> instead of string …
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 1.5 KB ​ 94d5ac6   12 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
builder_init.cpp 5.1 KB ​ 14de8e1   12 years FrederikHeber Molecuilder parses and executes python script 'molecuilder.py' prior …
builder_init.hpp 329 bytes ​ b5d38d   13 years FrederikHeber Moved dumpMemory() and saveAll() from module builder_init to cleanUp.
cleanUp.cpp 6.2 KB ​ 708277   12 years FrederikHeber FIX: Using fixed Observer in CodePatterns 1.2.6. - we now require …
cleanUp.hpp 354 bytes ​ 567357   13 years FrederikHeber FIX: cleanUp() replaced by module_reinit() and .._exit() in …
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 13.8 KB ​ fbf143   12 years FrederikHeber Placed Containers, Converter, and SetValues as subfolders into …
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 17.0 KB ​ 48d20d   12 years FrederikHeber Added new action FitPotentialAction to fit empirical potentials. - …
molecule.cpp 37.3 KB ​ 1f693d   12 years FrederikHeber Wrapped Bond::BondDegree in getter. - This is preparatory for a new …
molecule.hpp 9.3 KB ​ c6ab91   12 years FrederikHeber Wrote faster molecule::FindAtom(). - due to local id nature in …
molecule_geometry.cpp 18.2 KB ​ 9291d04   12 years FrederikHeber Split saturation with hydrogen of treatment of hydrogen. - now …
molecule_graph.cpp 13.2 KB ​ 1f693d   12 years FrederikHeber Wrapped Bond::BondDegree in getter. - This is preparatory for a new …
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 ​ 7d82a5   12 years FrederikHeber Changed bond::ptr into boost::shared_ptr. Changes: - refactored some …
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 …
PythonScripting.hpp 4.4 KB ​ 14de8e1   12 years FrederikHeber Molecuilder parses and executes python script 'molecuilder.py' prior …
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 23.7 KB ​ 708277   12 years FrederikHeber FIX: Using fixed Observer in CodePatterns 1.2.6. - we now require …
World.hpp 16.1 KB ​ feb5d0   12 years FrederikHeber Added SelectiveConstIterator, allows for constant iteration over …
World_calculations.hpp 743 bytes ​ 3139b2   13 years FrederikHeber Renamed ActionTrait and ActionTraits. - the specialized Trait …
WorldTime.cpp 2.1 KB ​ 708277   12 years FrederikHeber FIX: Using fixed Observer in CodePatterns 1.2.6. - we now require …
WorldTime.hpp 2.0 KB ​ 040a5c   13 years FrederikHeber WorldTime is now Observable. - this is required for the …
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