source: src@ 4ccc8d

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 cc5db5   13 years FrederikHeber Moved all MPQCCommand... to src/Jobs, controller,server,poolworker to …
UIElements 2c5765   13 years FrederikHeber Added Query for File_s_, i.e. vector of boost::filesystem::path.
Thermostats 0aa122   14 years FrederikHeber Updated all source files's copyright note to current year 2012.
Tesselation ce7bfd   14 years FrederikHeber VERBOSE: Subsequent change in verbosity levels of many tesselation …
Shapes b98a32   14 years FrederikHeber FIX: Some fixes to Resize_Impl functions. - replaced 1/ by 1./. - …
RandomNumbers 7d46e3   14 years FrederikHeber MEMFIX: RandomNumberEngine_Encapsulation<T>::clone() did leak params …
Parser 006e1e   14 years FrederikHeber FIX: ChangeTracker has not been observing AtomObserver so far. - This …
LinkedCell ce7bfd   14 years FrederikHeber VERBOSE: Subsequent change in verbosity levels of many tesselation …
Jobs cc5db5   13 years FrederikHeber Moved all MPQCCommand... to src/Jobs, controller,server,poolworker to …
Helpers 0aa122   14 years FrederikHeber Updated all source files's copyright note to current year 2012.
Graph 108968   14 years FrederikHeber FIX: Rewrite of BondGraph's CreateAdjacency() and …
Fragmentation 311137   13 years FrederikHeber Changed FragmentController::printDoneJob() -> ::getJobStatus() which …
Filling 42b6de   14 years FrederikHeber Filler::operator() has param vector of Cluster's that is filled with …
Element 1ce04b   14 years FrederikHeber TYPO in comment
Dynamics 0aa122   14 years FrederikHeber Updated all source files's copyright note to current year 2012.
documentation 2ab0b0   13 years FrederikHeber DOCU: Added extensive documentation on the client/server/controller …
Descriptors 57f743   14 years FrederikHeber FIX: AtomIdDescriptor was not using internal_iterator but full …
Bond af9be32   14 years FrederikHeber Added BondInfo to store bond's state information for later …
Atom 760c4c   14 years FrederikHeber Cleaned observer structure in atom. - Added new channel BondsRemoved …
Analysis 03a589   14 years FrederikHeber Removed lots of remnant output functions in atom and molecule that are …
Actions 2c5765   13 years FrederikHeber Added Query for File_s_, i.e. vector of boost::filesystem::path.
WorldTime.hpp 2.0 KB ​ 040a5c   14 years FrederikHeber WorldTime is now Observable. - this is required for the …
WorldTime.cpp 1.6 KB ​ c0ed1e   14 years FrederikHeber FIX: WorldTime::setTime only gives update when given time step is …
World_calculations.hpp 743 bytes ​ 3139b2   14 years FrederikHeber Renamed ActionTrait and ActionTraits. - the specialized Trait …
World.hpp 15.6 KB ​ 69643a   14 years FrederikHeber World: made selection changes observable
World.cpp 22.3 KB ​ 69643a   14 years FrederikHeber World: made selection changes observable
WorkerOptions.hpp 770 bytes ​ 6c52d2   13 years FrederikHeber Refactored option parsing in poolworker into WorkerOptions and …
WorkerOptions.cpp 2.1 KB ​ 6c52d2   13 years FrederikHeber Refactored option parsing in poolworker into WorkerOptions and …
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 …
SignalOptions.hpp 415 bytes ​ 6c52d2   13 years FrederikHeber Refactored option parsing in poolworker into WorkerOptions and …
SignalOptions.cpp 718 bytes ​ 6c52d2   13 years FrederikHeber Refactored option parsing in poolworker into WorkerOptions and …
SignalHandler.hpp 1.5 KB ​ 4ccc8d   13 years FrederikHeber Placed signalhandling into own class SignalHandler from PoolWorker. - …
SignalHandler.cpp 1.8 KB ​ 4ccc8d   13 years FrederikHeber Placed signalhandling into own class SignalHandler from PoolWorker. - …
Server.cpp 4.6 KB ​ cc5db5   13 years FrederikHeber Moved all MPQCCommand... to src/Jobs, controller,server,poolworker to …
ReMapDBondFileFromXYZ.py 5.9 KB ​ f683fe   17 years neuen Parses a pdb and xyz file and decideds which atoms are in both and …
poolworker.cpp 3.1 KB ​ 4ccc8d   13 years FrederikHeber Placed signalhandling into own class SignalHandler from PoolWorker. - …
MoleculeListClass.hpp 1.4 KB ​ 4d2b33   14 years FrederikHeber FIX: molecule does not need a periodentafel. - removed periodentafel …
moleculelist.cpp 21.1 KB ​ ed26ae   14 years FrederikHeber Renamed calls to element::getNumber() -> ::getAtomicNumber(). - …
MoleculeLeafClass.hpp 1.4 KB ​ 07a47e   14 years FrederikHeber Replaced enable/disable-hydrogen by internal switch. - changes in …
MoleculeLeafClass.cpp 9.3 KB ​ 0aa122   14 years FrederikHeber Updated all source files's copyright note to current year 2012.
molecule_graph.cpp 13.3 KB ​ 52ed5b   14 years FrederikHeber Ids handed out by molecule now start with 1. - this required some …
molecule_geometry.cpp 17.5 KB ​ 712886   14 years FrederikHeber Renamed Box::WrapPeriodically -> ::enforceBoundaryConditions.
molecule.hpp 8.9 KB ​ 6a3c83   14 years FrederikHeber Cleaned observer structure in molecule. - FIX: Several OBSERVE were …
molecule.cpp 37.2 KB ​ 575343   14 years FrederikHeber added OBSERVE to molecule::SetNameFromFilename
Makefile.am 16.5 KB ​ 4ccc8d   13 years FrederikHeber Placed signalhandling into own class SignalHandler from PoolWorker. - …
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 14.5 KB ​ ed26ae   14 years FrederikHeber Renamed calls to element::getNumber() -> ::getAtomicNumber(). - …
DefaultOptions.hpp 508 bytes ​ 5fa1f0d   13 years FrederikHeber Outsourced DefaultOptions, ControllerOptions, …
DefaultOptions.cpp 1.1 KB ​ 5fa1f0d   13 years FrederikHeber Outsourced DefaultOptions, ControllerOptions, …
ControllerOptions_SystemCommandJob.hpp 671 bytes ​ 5fa1f0d   13 years FrederikHeber Outsourced DefaultOptions, ControllerOptions, …
ControllerOptions_SystemCommandJob.cpp 1.2 KB ​ 5fa1f0d   13 years FrederikHeber Outsourced DefaultOptions, ControllerOptions, …
ControllerOptions_MPQCCommandJob.hpp 713 bytes ​ 5fa1f0d   13 years FrederikHeber Outsourced DefaultOptions, ControllerOptions, …
ControllerOptions_MPQCCommandJob.cpp 1.2 KB ​ 5fa1f0d   13 years FrederikHeber Outsourced DefaultOptions, ControllerOptions, …
ControllerOptions.hpp 641 bytes ​ 5fa1f0d   13 years FrederikHeber Outsourced DefaultOptions, ControllerOptions, …
ControllerOptions.cpp 1.5 KB ​ 5fa1f0d   13 years FrederikHeber Outsourced DefaultOptions, ControllerOptions, …
controller.cpp 17.5 KB ​ 5fa1f0d   13 years FrederikHeber Outsourced DefaultOptions, ControllerOptions, …
config.hpp 483 bytes ​ 41a467   14 years FrederikHeber LARGE: config class is now just a tiny container. - this was …
config.cpp 1.1 KB ​ 0aa122   14 years FrederikHeber Updated all source files's copyright note to current year 2012.
cleanUp.hpp 354 bytes ​ 567357   14 years FrederikHeber FIX: cleanUp() replaced by module_reinit() and .._exit() in …
cleanUp.cpp 4.5 KB ​ c9c3c9   14 years FrederikHeber MEMFIX: Forgot to purge AtomObserver instance.
builder_init.hpp 329 bytes ​ b5d38d   14 years FrederikHeber Moved dumpMemory() and saveAll() from module builder_init to cleanUp.
builder_init.cpp 3.9 KB ​ 0aa122   14 years FrederikHeber Updated all source files's copyright note to current year 2012.
builder.cpp 747 bytes ​ 0aa122   14 years FrederikHeber Updated all source files's copyright note to current year 2012.
Box_BoundaryConditions.hpp 2.2 KB ​ c52e08   14 years FrederikHeber Added new action SetBoundaryConditionsAction. - Added new …
Box_BoundaryConditions.cpp 6.2 KB ​ c52e08   14 years FrederikHeber Added new action SetBoundaryConditionsAction. - Added new …
Box.hpp 4.5 KB ​ 2a0271   14 years FrederikHeber New function Box::isValid() to be discerned from ::isInside(). - …
Box.cpp 11.3 KB ​ d00370   14 years FrederikHeber FIX: Box does not notify (though update) when set conditions or matrix …
AtomIdSet.hpp 1.8 KB ​ 6aad6f   14 years FrederikHeber FIX: molecule::containsAtom() is now const and has const param, added …
AtomIdSet.cpp 5.2 KB ​ 6aad6f   14 years FrederikHeber FIX: molecule::containsAtom() is now const and has const param, added …
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