source: src/Atom@ 4464ef

Action_Thermostats Add_AtomRandomPerturbation Add_RotateAroundBondAction Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.6.0 Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator Combining_Subpackages Debian_Package_split Debian_package_split_molecuildergui_only Disabling_MemDebug Docu_Python_wait EmpiricalPotential_contain_HomologyGraph_documentation Enable_parallel_make_install Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph FitPartialCharges_GlobalError Fix_ChronosMutex Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion GeometryObjects Gui_displays_atomic_force_velocity IndependentFragmentGrids_IntegrationTest JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks RotateToPrincipalAxisSystem_UndoRedo StoppableMakroAction Subpackage_levmar Subpackage_vmg ThirdParty_MPQC_rebuilt_buildsystem TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps Ubuntu_1604_changes stable
Name Size Rev Age Author Last Change
../
unittests 4ecb2d   8 years FrederikHeber Moved LinearAlgebra sub-package into ThirdParty folder. - needed to …
CopyAtoms 270bdf   9 years FrederikHeber atom::getMolecule() now returns ptr to const molecule. - changed some …
TesselPoint.hpp 1.7 KB ​ 8cc22f   10 years FrederikHeber Changed how trajectories are stored, not as vecor but as map. - …
TesselPoint.cpp 2.0 KB ​ 8cc22f   10 years FrederikHeber Changed how trajectories are stored, not as vecor but as map. - …
Makefile.am 3.4 KB ​ 214240   12 years FrederikHeber FIX: Most of the includedirs were wrongly set. - each just needs to …
AtomSet.hpp 5.6 KB ​ f01769   9 years FrederikHeber Replaced World::getAtom() wherever possible by const version. - some …
AtomObserver.hpp 844 bytes ​ d4ba3f   9 years FrederikHeber Extracted common code out of Molecule/AtomObserver into …
AtomObserver.cpp 1.7 KB ​ d4ba3f   9 years FrederikHeber Extracted common code out of Molecule/AtomObserver into …
AtomicInfo.hpp 975 bytes ​ 08111a   9 years FrederikHeber FIX: Added copy cstor for AtomicInfo. - otherwise AtomicInfo is …
AtomicInfo.cpp 4.2 KB ​ 08111a   9 years FrederikHeber FIX: Added copy cstor for AtomicInfo. - otherwise AtomicInfo is …
atom_particleinfo.hpp 1.4 KB ​ ea0c8b   13 years FrederikHeber FIX: ParticleInfo did use ptr instead of const ref in copy cstor. - …
atom_particleinfo.cpp 1.9 KB ​ 94d5ac6   12 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
atom_observable.hpp 1.4 KB ​ b71881   9 years FrederikHeber Added select() and unselect() functions to atom and molecule, also …
atom_observable.cpp 1.6 KB ​ 574d377   9 years FrederikHeber Using static Observable::..NotificationsChannel() functions. - …
atom_graphnodeinfo.hpp 1.4 KB ​ 6f0841   13 years FrederikHeber Shifted all modules related to atoms into own subfolder src/Atom/ - …
atom_graphnodeinfo.cpp 1.4 KB ​ 94d5ac6   12 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
atom_graphnode.hpp 913 bytes ​ 6f0841   13 years FrederikHeber Shifted all modules related to atoms into own subfolder src/Atom/ - …
atom_graphnode.cpp 2.1 KB ​ fb9f6d   11 years FrederikHeber FIX: GraphNode's operator<<() omitted commata between components.
atom_bondedparticleinfo.hpp 4.4 KB ​ a1c8fa   8 years FrederikHeber FIX: BondedParticleInfo::MaxOrder and ::AdapativeOrder are now stored …
atom_bondedparticleinfo.cpp 3.7 KB ​ a1c8fa   8 years FrederikHeber FIX: BondedParticleInfo::MaxOrder and ::AdapativeOrder are now stored …
atom_bondedparticle.hpp 2.3 KB ​ c6719d   9 years FrederikHeber FIX: atom_bondedparticle signatures changed to more const versions. - …
atom_bondedparticle.cpp 13.2 KB ​ a1c8fa   8 years FrederikHeber FIX: BondedParticleInfo::MaxOrder and ::AdapativeOrder are now stored …
atom_atominfo.hpp 10.2 KB ​ 843590   9 years FrederikHeber Adding particlename member variable to Atom(Info).
atom_atominfo.cpp 17.6 KB ​ f946b2   8 years FrederikHeber FIX: AtomInfo::CopyStepOnStep() did require present of velocity and …
atom.hpp 8.3 KB ​ c0f2fc   9 years FrederikHeber atom now uses associate... and disassociatedAtomWithMolecule(). - …
atom.cpp 9.2 KB ​ 1187c5   9 years FrederikHeber FIX: QtObservedAtom's AtomMoleculeIndex was not informed of molecule …
  • Property mode set to 040000
Note: See TracBrowser for help on using the repository browser.