source: src@ d93d2c

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 d93d2c   9 years FrederikHeber FIX: Long-range forces were not added onto atom's forces. - this was …
Analysis 7daf73   9 years FrederikHeber LinkedCell's LinkedList is now a vector and no longer a set. - this …
Atom 08111a   9 years FrederikHeber FIX: Added copy cstor for AtomicInfo. - otherwise AtomicInfo is …
Bond 574d377   9 years FrederikHeber Using static Observable::..NotificationsChannel() functions. - …
Descriptors a58c16   9 years FrederikHeber Replaced World::getAllAtoms() by const version where possible.
documentation 3995711   9 years FrederikHeber DOCU: Described workaround for missing pyconfig.h.
Dynamics 7f833c   10 years FrederikHeber Giving the maximum components over all force vectors in ForceAnnealing.
Element 3b1c36   9 years FrederikHeber Entered HBondDistance results from VSpeShape into elements_db. - we …
Filling a58c16   9 years FrederikHeber Replaced World::getAllAtoms() by const version where possible.
Fragmentation 17e4fd   9 years FrederikHeber Added new option DoSmearElectronicCharges to …
FunctionApproximation b40690   9 years FrederikHeber Fit..PotentialAction now allow setting maximum number of optimization …
Graph e3e52a   9 years FrederikHeber FIX: BondGraph::Createdjacency compare atoms on position in memory. - …
Helpers 143263   9 years FrederikHeber Added getSelected..Ids() for both atoms and molecules. - added static …
Jobs 62d092   9 years FrederikHeber Rewrote ChargeSmearer to use visitor pattern. - this is used for …
LinkedCell 7daf73   9 years FrederikHeber LinkedCell's LinkedList is now a vector and no longer a set. - this …
Parameters 2f429e   9 years FrederikHeber Elements are now parsed as string (and tried for being int). - this …
Parser 45b45d   9 years FrederikHeber FIX: PdbParser would calculate trajectors over all atoms, not just …
Potentials b40690   9 years FrederikHeber Fit..PotentialAction now allow setting maximum number of optimization …
Python a963cf   9 years FrederikHeber executePythonScriptFile() calls executePythonScript() now.
RandomNumbers 748fc7   10 years FrederikHeber libMolecuilder is now a shared library. - linking error …
Shapes 574d377   9 years FrederikHeber Using static Observable::..NotificationsChannel() functions. - …
Tesselation 3532b7   9 years FrederikHeber DISTFIX: adjacencymatcher and trianglematcher are check_PROGRAMS, not …
Thermostats f73351   11 years FrederikHeber FIX: Some Thermostats would cause NaN on zero temperature. - …
UIElements 50c45f   9 years FrederikHeber FIX: Fitting domain to window on QtMainWindow's init.
unittests 574d377   9 years FrederikHeber Using static Observable::..NotificationsChannel() functions. - …
AtomIdSet.cpp 6.3 KB ​ f01769   9 years FrederikHeber Replaced World::getAtom() wherever possible by const version. - some …
AtomIdSet.hpp 2.0 KB ​ f01769   9 years FrederikHeber Replaced World::getAtom() wherever possible by const version. - some …
Box.cpp 12.2 KB ​ 574d377   9 years FrederikHeber Using static Observable::..NotificationsChannel() functions. - …
Box.hpp 4.6 KB ​ 25aa5a   10 years FrederikHeber FIX: Box::setM() did not use const ref as argument.
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 1.8 KB ​ c13b91   10 years FrederikHeber Gui is returning error code of 5 (in test mode) if (last) action …
builder_init.cpp 5.4 KB ​ 7d0a4e   9 years FrederikHeber Storing the id of the main thread in static global variable. - this …
builder_init.hpp 327 bytes ​ 7d0a4e   9 years FrederikHeber Storing the id of the main thread in static global variable. - this …
cleanUp.cpp 7.6 KB ​ 574d377   9 years FrederikHeber Using static Observable::..NotificationsChannel() functions. - …
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 ​ 7537d1   9 years FrederikHeber Removing setting net force to zero and setting hasForce to true.
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 15.7 KB ​ c20839   9 years FrederikHeber FIX: Shared libraries's Makefile.am rules are now consistent. - …
molecule.cpp 44.1 KB ​ 840d02   9 years FrederikHeber FIX: not using const ref in binding updateBoundingBox() for molecule.
molecule.hpp 12.6 KB ​ e39e7a   9 years FrederikHeber Implemented more efficient per-molecule bounding box information. - …
molecule_geometry.cpp 17.6 KB ​ f01769   9 years FrederikHeber Replaced World::getAtom() wherever possible by const version. - some …
molecule_graph.cpp 13.3 KB ​ 5aaa43   12 years FrederikHeber FIX: Fixed new copyright line since start of 2013 in CodeChecks test. …
MoleculeLeafClass.cpp 3.7 KB ​ a7aebd   10 years FrederikHeber World removes empty molecules. - on destroyAtom() of molecule's last …
MoleculeLeafClass.hpp 1.1 KB ​ 339910   12 years FrederikHeber Fragmentation now operates on a single molecule. - FragmentMolecule() …
moleculelist.cpp 22.0 KB ​ fac58f   9 years FrederikHeber Converted FormatParser::save() to using vector of const atom ptrs. - …
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 …
ThreadGuard.hpp 810 bytes ​ 7d0a4e   9 years FrederikHeber Storing the id of the main thread in static global variable. - this …
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 30.7 KB ​ 5cf341   9 years FrederikHeber Added recreateAtom() and recreateMolecule() to World. - in order to …
World.hpp 19.1 KB ​ 5cf341   9 years FrederikHeber Added recreateAtom() and recreateMolecule() to World. - in order to …
World_calculations.hpp 743 bytes ​ 3139b2   13 years FrederikHeber Renamed ActionTrait and ActionTraits. - the specialized Trait …
WorldTime.cpp 2.1 KB ​ 574d377   9 years FrederikHeber Using static Observable::..NotificationsChannel() functions. - …
WorldTime.hpp 2.0 KB ​ e3f9b8   11 years FrederikHeber FIX: WorldTime's dstor is now virtual.
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