source: src@ 4d6d6a

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 45cdce6   10 years FrederikHeber MPQCCommandFragmentController supports FragmentationAutomationAction …
Analysis a2a2f7   11 years FrederikHeber Huge warning fix. - fixed unused variables. - fixed set but unused …
Atom 7e51e1   10 years FrederikHeber Extended UndoRedoHelpers. - added removeLastStep(), addNewStep(). - …
Bond 5aaa43   12 years FrederikHeber FIX: Fixed new copyright line since start of 2013 in CodeChecks test. …
Descriptors 353326   11 years FrederikHeber FIX: Changed LIBADDs and LDADDs to get rid of libtool patching. - …
documentation 1ba8a1   11 years FrederikHeber DOCU: Extended documentation on FunctionApproximation and potential …
Dynamics 7f833c   10 years FrederikHeber Giving the maximum components over all force vectors in ForceAnnealing.
Element 74d179   10 years FrederikHeber FIX: elements db uses wrong hbondangle for degree 1. - angle is …
Filling a2a2f7   11 years FrederikHeber Huge warning fix. - fixed unused variables. - fixed set but unused …
Fragmentation 45cdce6   10 years FrederikHeber MPQCCommandFragmentController supports FragmentationAutomationAction …
FunctionApproximation e1fe7e   11 years FrederikHeber FunctionModel now uses list_of_arguments to split sequence of subsets …
Graph 06804b   10 years FrederikHeber Removed molecule::AddHydrogenReplacement() and BreadthFirstSearchAdd. …
Helpers adb51ab   11 years FrederikHeber FragmentationAction stores cycles to file and in …
Jobs 99692c   10 years FrederikHeber FIX: Preparation of temporary filename in SystemCommandJob now working …
LinkedCell 5aaa43   12 years FrederikHeber FIX: Fixed new copyright line since start of 2013 in CodeChecks test. …
Parameters 0d4168   11 years FrederikHeber Allow setting of invalid values in Value class, Action::performCall() …
Parser 4e65af   10 years FrederikHeber FIX: PdbParser would write coordinates 4.1000 instead of 5.000. - we …
Potentials e1fe7e   11 years FrederikHeber FunctionModel now uses list_of_arguments to split sequence of subsets …
Python 74459a   11 years FrederikHeber Added --disable-action-thread to allow disabling of extra run thread. …
RandomNumbers 0932c2   11 years FrederikHeber FIX: RandomNumberEngine_Encapsulation::clone() did not set the seed …
Shapes a2a2f7   11 years FrederikHeber Huge warning fix. - fixed unused variables. - fixed set but unused …
Tesselation fec597   10 years FrederikHeber Added new convenience library libMolecuilderTesselation. - we need …
Thermostats f73351   11 years FrederikHeber FIX: Some Thermostats would cause NaN on zero temperature. - …
UIElements 4d6d6a   10 years FrederikHeber QtGUI prints log to console (qDebug) as well. - removed in …
unittests 4d4caf   11 years FrederikHeber DISTFIX: Did not delete csv files PartialNucleiChargeFitterUnitTest …
AtomIdSet.cpp 6.0 KB ​ c1353f5   11 years FrederikHeber Added AtomIdSet cstor that converts from a KeySet. - as this requires …
AtomIdSet.hpp 1.9 KB ​ c1353f5   11 years FrederikHeber Added AtomIdSet cstor that converts from a KeySet. - as this requires …
Box.cpp 12.1 KB ​ a2a2f7   11 years FrederikHeber Huge warning fix. - fixed unused variables. - fixed set but unused …
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 ​ 74459a   11 years FrederikHeber Added --disable-action-thread to allow disabling of extra run thread. …
builder_init.cpp 4.9 KB ​ 0d4168   11 years FrederikHeber Allow setting of invalid values in Value class, Action::performCall() …
builder_init.hpp 328 bytes ​ 415ddd   11 years FrederikHeber ActionQueue now contains a run thread. - otherwise the progress bar …
cleanUp.cpp 7.4 KB ​ 7f8c9a   11 years FrederikHeber FIX: Need to purge FragmentationResultContainer. - otherwise …
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 15.4 KB ​ 1a48d2   10 years FrederikHeber Added ForceAnnealingAction. - also added regression test. - performs …
molecule.cpp 38.5 KB ​ 06804b   10 years FrederikHeber Removed molecule::AddHydrogenReplacement() and BreadthFirstSearchAdd. …
molecule.hpp 9.5 KB ​ 06804b   10 years FrederikHeber Removed molecule::AddHydrogenReplacement() and BreadthFirstSearchAdd. …
molecule_geometry.cpp 18.2 KB ​ 9291d04   12 years FrederikHeber Split saturation with hydrogen of treatment of hydrogen. - now …
molecule_graph.cpp 13.3 KB ​ 5aaa43   12 years FrederikHeber FIX: Fixed new copyright line since start of 2013 in CodeChecks test. …
MoleculeLeafClass.cpp 3.8 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 …
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 24.3 KB ​ 126867   11 years FrederikHeber Actions no longer register themselves, ActionQueue::addAction() …
World.hpp 16.6 KB ​ 2a8731   11 years FrederikHeber World now has channel TimeChanged. - FIX: SetWorldTimeAction uses now …
World_calculations.hpp 743 bytes ​ 3139b2   13 years FrederikHeber Renamed ActionTrait and ActionTraits. - the specialized Trait …
WorldTime.cpp 2.1 KB ​ 5aaa43   12 years FrederikHeber FIX: Fixed new copyright line since start of 2013 in CodeChecks test. …
WorldTime.hpp 2.0 KB ​ e3f9b8   11 years FrederikHeber FIX: WorldTime's dstor is now virtual.
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