source: src/Atom@ 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
../
CopyAtoms 270bdf   9 years FrederikHeber atom::getMolecule() now returns ptr to const molecule. - changed some …
unittests a58c16   9 years FrederikHeber Replaced World::getAllAtoms() by const version where possible.
atom.cpp 9.4 KB ​ 918a6c   9 years FrederikHeber Added extra signal MoleculeChanged to AtomObservable.
atom.hpp 8.0 KB ​ 270bdf   9 years FrederikHeber atom::getMolecule() now returns ptr to const molecule. - changed some …
atom_atominfo.cpp 17.7 KB ​ fe0ddf   9 years FrederikHeber FIX: atom_atominfo lacked some notifies or had them wrong. - …
atom_atominfo.hpp 9.8 KB ​ 8cc22f   10 years FrederikHeber Changed how trajectories are stored, not as vecor but as map. - …
atom_bondedparticle.cpp 13.2 KB ​ c6719d   9 years FrederikHeber FIX: atom_bondedparticle signatures changed to more const versions. - …
atom_bondedparticle.hpp 2.3 KB ​ c6719d   9 years FrederikHeber FIX: atom_bondedparticle signatures changed to more const versions. - …
atom_bondedparticleinfo.cpp 2.2 KB ​ 8cc22f   10 years FrederikHeber Changed how trajectories are stored, not as vecor but as map. - …
atom_bondedparticleinfo.hpp 3.3 KB ​ 8cc22f   10 years FrederikHeber Changed how trajectories are stored, not as vecor but as map. - …
atom_graphnode.cpp 2.1 KB ​ fb9f6d   11 years FrederikHeber FIX: GraphNode's operator<<() omitted commata between components.
atom_graphnode.hpp 913 bytes ​ 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_graphnodeinfo.hpp 1.4 KB ​ 6f0841   13 years FrederikHeber Shifted all modules related to atoms into own subfolder src/Atom/ - …
atom_observable.cpp 1.6 KB ​ 574d377   9 years FrederikHeber Using static Observable::..NotificationsChannel() functions. - …
atom_observable.hpp 1.3 KB ​ 918a6c   9 years FrederikHeber Added extra signal MoleculeChanged to AtomObservable.
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_particleinfo.hpp 1.4 KB ​ ea0c8b   13 years FrederikHeber FIX: ParticleInfo did use ptr instead of const ref in copy cstor. - …
AtomicInfo.cpp 4.2 KB ​ 08111a   9 years FrederikHeber FIX: Added copy cstor for AtomicInfo. - otherwise AtomicInfo is …
AtomicInfo.hpp 975 bytes ​ 08111a   9 years FrederikHeber FIX: Added copy cstor for AtomicInfo. - otherwise AtomicInfo is …
AtomObserver.cpp 2.4 KB ​ 574d377   9 years FrederikHeber Using static Observable::..NotificationsChannel() functions. - …
AtomObserver.hpp 1.2 KB ​ 708277   12 years FrederikHeber FIX: Using fixed Observer in CodePatterns 1.2.6. - we now require …
AtomSet.hpp 5.6 KB ​ f01769   9 years FrederikHeber Replaced World::getAtom() wherever possible by const version. - some …
Makefile.am 3.4 KB ​ 214240   12 years FrederikHeber FIX: Most of the includedirs were wrongly set. - each just needs to …
TesselPoint.cpp 2.0 KB ​ 8cc22f   10 years FrederikHeber Changed how trajectories are stored, not as vecor but as map. - …
TesselPoint.hpp 1.7 KB ​ 8cc22f   10 years FrederikHeber Changed how trajectories are stored, not as vecor but as map. - …
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