source: src@ 658485

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 55e1bc   12 years FrederikHeber FragmentationResultContainer is serializable. - …
Analysis e9bdef   12 years FrederikHeber TESTFIX: Analysis' DipoleAngularCorrelation() and BinData() suffered …
Atom d948b4   12 years FrederikHeber atom_bondedparticle::addBond() returns no longer const bond::ptr. - …
Bond 7d82a5   12 years FrederikHeber Changed bond::ptr into boost::shared_ptr. Changes: - refactored some …
Descriptors 94d5ac6   13 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
documentation 8c9049   12 years FrederikHeber DOCU: Updates for qt-gui and shaperegistry documentation.
Dynamics 4882d5   13 years FrederikHeber Rewrote VerletIntegrationAction to diminish dependence on ForceMatrix. …
Element 94d5ac6   13 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
Filling 0e2e6c   13 years FrederikHeber DEBUG: Checked that RandomInserter does its job correctly (correct undo).
Fragmentation 658485   12 years FrederikHeber Switched off automatic bin width calculation in Histogram.
FunctionApproximation fbf143   12 years FrederikHeber Placed Containers, Converter, and SetValues as subfolders into …
Graph 8ac66b4   12 years FrederikHeber VERBOSE: Lots of changes to verbosity of fragmentation process.
Helpers 94d5ac6   13 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
Jobs fbf143   12 years FrederikHeber Placed Containers, Converter, and SetValues as subfolders into …
LinkedCell cf1183   12 years FrederikHeber FIX: LinkedCell_Controller::updateModels() tried toString()'ing NULL.
Parameters cf1d82   12 years FrederikHeber Parameter now contains Value, not inherits. - added several function …
Parser 830b3e   12 years FrederikHeber VERBOSE: Changed Parser's verbosity level for stating "Saving changes."
Potentials 5c3ad5   12 years FrederikHeber Modified SaturationPotential to allow fitting to e.g. HCC as well. - …
RandomNumbers 7edb2c   13 years FrederikHeber RandomNumbers and Shapes are now (installed) shared not convenience …
Shapes 2defa9   13 years FrederikHeber FIX: (ShapeFactory) wrong test for trivial rotations
Tesselation c29c0a   12 years FrederikHeber FIX: triangleintersectionlist suffered numerical instabilities. - if …
Thermostats 5251af   13 years FrederikHeber FIX: ThermoStatContainer generated a default thermostat but did not …
UIElements fbf143   12 years FrederikHeber Placed Containers, Converter, and SetValues as subfolders into …
unittests fbf143   12 years FrederikHeber Placed Containers, Converter, and SetValues as subfolders into …
AtomIdSet.cpp 5.8 KB ​ 94d5ac6   13 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 ​ 31021ab   12 years FrederikHeber Optimized Bondgraph detection. - VectorSet::minDistance() now …
Box.hpp 4.6 KB ​ 97f9b9   13 years FrederikHeber SetBoundaryConditionsAction requires vector<string> instead of string …
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_BoundaryConditions.hpp 2.4 KB ​ de2031   13 years FrederikHeber BoundaryConditionValidator implemented
builder.cpp 1.5 KB ​ 94d5ac6   13 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   13 years FrederikHeber Molecuilder parses and executes python script 'molecuilder.py' prior …
builder_init.hpp 329 bytes ​ b5d38d   14 years FrederikHeber Moved dumpMemory() and saveAll() from module builder_init to cleanUp.
cleanUp.cpp 6.1 KB ​ 3b0d2a   12 years FrederikHeber Added more timing output to cleanUp(). - final printTiming() is now …
cleanUp.hpp 354 bytes ​ 567357   14 years FrederikHeber FIX: cleanUp() replaced by module_reinit() and .._exit() in …
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 …
config.hpp 483 bytes ​ 41a467   14 years FrederikHeber LARGE: config class is now just a tiny container. - this was …
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 …
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_MPQCCommandJob.cpp 13.8 KB ​ fbf143   12 years FrederikHeber Placed Containers, Converter, and SetValues as subfolders into …
controller_MPQCCommandJob.hpp 1.1 KB ​ 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 …
ControllerOptions_MPQCCommandJob.hpp 910 bytes ​ 856d05   13 years FrederikHeber MEMFIX: Added WorldTime and ObserverLog ::purgeInstance() calls. - …
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 …
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 …
LevMartester.cpp 14.6 KB ​ fbf143   12 years FrederikHeber Placed Containers, Converter, and SetValues as subfolders into …
Makefile.am 17.8 KB ​ fbf143   12 years FrederikHeber Placed Containers, Converter, and SetValues as subfolders into …
molecule.cpp 37.3 KB ​ c6ab91   12 years FrederikHeber Wrote faster molecule::FindAtom(). - due to local id nature in …
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 ​ 7d82a5   12 years FrederikHeber Changed bond::ptr into boost::shared_ptr. Changes: - refactored some …
MoleculeLeafClass.cpp 3.8 KB ​ 339910   13 years FrederikHeber Fragmentation now operates on a single molecule. - FragmentMolecule() …
MoleculeLeafClass.hpp 1.1 KB ​ 339910   13 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   13 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   13 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   15 years FrederikHeber Added config.h also to all header files, code check test ascertain …
version.h 103 bytes ​ 5f8660a   15 years FrederikHeber Changed PACKAGENAME and version. - rename ESPACKVersion in …
World.cpp 23.2 KB ​ 03abd0   12 years FrederikHeber FIX: World::getLinkedCell() does not allow distance less than 1. - …
World.hpp 15.6 KB ​ 992bd5   13 years ankele fixed some typoes in comments
World_calculations.hpp 743 bytes ​ 3139b2   14 years FrederikHeber Renamed ActionTrait and ActionTraits. - the specialized Trait …
WorldTime.cpp 2.2 KB ​ 94d5ac6   13 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
WorldTime.hpp 2.0 KB ​ 040a5c   13 years FrederikHeber WorldTime is now Observable. - this is required for the …
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