source: src@ d948b4

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 6efcae   13 years FrederikHeber SerializablePotential is new type to be stored in PotentialRegistry. …
UIElements 3b0cfc   13 years FrederikHeber FIX: Coloring of bond halves was wrong way around.
Thermostats 5251af   13 years FrederikHeber FIX: ThermoStatContainer generated a default thermostat but did not …
Tesselation c29c0a   13 years FrederikHeber FIX: triangleintersectionlist suffered numerical instabilities. - if …
Shapes 2defa9   13 years FrederikHeber FIX: (ShapeFactory) wrong test for trivial rotations
RandomNumbers 7edb2c   13 years FrederikHeber RandomNumbers and Shapes are now (installed) shared not convenience …
Potentials 5c3ad5   13 years FrederikHeber Modified SaturationPotential to allow fitting to e.g. HCC as well. - …
Parser d5b90b   13 years FrederikHeber FIX: XyzParser had lacking precision beyond coordinates of 100000. - …
Parameters cf1d82   13 years FrederikHeber Parameter now contains Value, not inherits. - added several function …
LinkedCell cf1183   13 years FrederikHeber FIX: LinkedCell_Controller::updateModels() tried toString()'ing NULL.
Jobs c91572   13 years FrederikHeber DOCUFIX: Replaced \text by \mathrm in some formulas.
Helpers 94d5ac6   13 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
Graph 31021ab   13 years FrederikHeber Optimized Bondgraph detection. - VectorSet::minDistance() now …
FunctionApproximation 64bdfd   13 years FrederikHeber Changed Extractor's combineArguments() to neglect same arguments. - …
Fragmentation 863456   13 years FrederikHeber Small changes to printAtomMask().
Filling 0e2e6c   13 years FrederikHeber DEBUG: Checked that RandomInserter does its job correctly (correct undo).
Element 94d5ac6   13 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
Dynamics 4882d5   13 years FrederikHeber Rewrote VerletIntegrationAction to diminish dependence on ForceMatrix. …
documentation 8c9049   13 years FrederikHeber DOCU: Updates for qt-gui and shaperegistry documentation.
Descriptors 94d5ac6   13 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
Bond 7d82a5   13 years FrederikHeber Changed bond::ptr into boost::shared_ptr. Changes: - refactored some …
Atom d948b4   13 years FrederikHeber atom_bondedparticle::addBond() returns no longer const bond::ptr. - …
Analysis e9bdef   13 years FrederikHeber TESTFIX: Analysis' DipoleAngularCorrelation() and BinData() suffered …
Actions 4f54b3   13 years FrederikHeber FIX: AllAtomsInsideVolumeAction stored state with additional …
WorldTime.hpp 2.0 KB ​ 040a5c   14 years FrederikHeber WorldTime is now Observable. - this is required for the …
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 …
World_calculations.hpp 743 bytes ​ 3139b2   14 years FrederikHeber Renamed ActionTrait and ActionTraits. - the specialized Trait …
World.hpp 15.6 KB ​ 992bd5   13 years ankele fixed some typoes in comments
World.cpp 23.2 KB ​ 03abd0   13 years FrederikHeber FIX: World::getLinkedCell() does not allow distance less than 1. - …
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 …
PythonScripting.hpp 4.4 KB ​ 14de8e1   13 years FrederikHeber Molecuilder parses and executes python script 'molecuilder.py' prior …
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 13.2 KB ​ 7d82a5   13 years FrederikHeber Changed bond::ptr into boost::shared_ptr. Changes: - refactored some …
molecule_geometry.cpp 18.2 KB ​ 9291d04   13 years FrederikHeber Split saturation with hydrogen of treatment of hydrogen. - now …
molecule.hpp 9.0 KB ​ 9291d04   13 years FrederikHeber Split saturation with hydrogen of treatment of hydrogen. - now …
molecule.cpp 36.9 KB ​ 4e904b   13 years FrederikHeber Removed atom::IsInShape(). - this makes libMolecuilderAtom not depend …
Makefile.am 17.5 KB ​ 4d4ef8   13 years FrederikHeber FIX: Enforce binding to libMolecuilderJobs for Server and PoolWorker. …
LevMartester.cpp 14.6 KB ​ 035c0d   13 years FrederikHeber Removed typedef charges_t from FunctionModel, using …
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 13.8 KB ​ 8b58ac   13 years FrederikHeber KeySetsContainer::ParseKeySets() may now parse arbitrary files. - …
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 354 bytes ​ 567357   14 years FrederikHeber FIX: cleanUp() replaced by module_reinit() and .._exit() in …
cleanUp.cpp 5.5 KB ​ ff9e5a   13 years FrederikHeber Refactoring: AllAtomsInsideVolumeAction uses ShapeRegistry - …
builder_init.hpp 329 bytes ​ b5d38d   14 years FrederikHeber Moved dumpMemory() and saveAll() from module builder_init to cleanUp.
builder_init.cpp 5.1 KB ​ 14de8e1   13 years FrederikHeber Molecuilder parses and executes python script 'molecuilder.py' prior …
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 …
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 ​ 97f9b9   13 years FrederikHeber SetBoundaryConditionsAction requires vector<string> instead of string …
Box.cpp 12.1 KB ​ 31021ab   13 years FrederikHeber Optimized Bondgraph detection. - VectorSet::minDistance() now …
AtomIdSet.hpp 1.8 KB ​ 6aad6f   14 years FrederikHeber FIX: molecule::containsAtom() is now const and has const param, added …
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 …
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