source: src/Atom@ a42fee

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 5aaa43   12 years FrederikHeber FIX: Fixed new copyright line since start of 2013 in CodeChecks test. …
unittests 353326   11 years FrederikHeber FIX: Changed LIBADDs and LDADDs to get rid of libtool patching. - …
atom.cpp 8.0 KB ​ 11f0fa   11 years FrederikHeber FIX: Newly created atoms must have trajectories reaching out till …
atom.hpp 7.1 KB ​ 4e904b   12 years FrederikHeber Removed atom::IsInShape(). - this makes libMolecuilderAtom not depend …
atom_atominfo.cpp 21.1 KB ​ 606c24   11 years FrederikHeber FIX: Newly created default atom has element hydrogen. - also when …
atom_atominfo.hpp 8.9 KB ​ bcb593   11 years FrederikHeber FIX: VerletIntegrationAction now assumes forces have just been …
atom_bondedparticle.cpp 11.8 KB ​ 5aaa43   12 years FrederikHeber FIX: Fixed new copyright line since start of 2013 in CodeChecks test. …
atom_bondedparticle.hpp 2.1 KB ​ 378fc6b   12 years FrederikHeber Refactored CorrectBondDegree() and resetBondDegree() out of …
atom_bondedparticleinfo.cpp 2.9 KB ​ d760bb   12 years FrederikHeber REFACTOR: PowerSetGenerator now creates all orders in one go, not …
atom_bondedparticleinfo.hpp 2.7 KB ​ d760bb   12 years FrederikHeber REFACTOR: PowerSetGenerator now creates all orders in one go, not …
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 ​ 5aaa43   12 years FrederikHeber FIX: Fixed new copyright line since start of 2013 in CodeChecks test. …
atom_observable.hpp 1.2 KB ​ cd9a59   11 years FrederikHeber Added TrajectoryChanged channel to atom_observable. - this lets us …
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 3.0 KB ​ 94d5ac6   12 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
AtomicInfo.hpp 836 bytes ​ 5cdd83   13 years FrederikHeber FIX: AtomicInfo.hpp lacked some inclusions, had only forward declarations.
AtomObserver.cpp 2.3 KB ​ cd9a59   11 years FrederikHeber Added TrajectoryChanged channel to atom_observable. - this lets us …
AtomObserver.hpp 1.2 KB ​ 708277   12 years FrederikHeber FIX: Using fixed Observer in CodePatterns 1.2.6. - we now require …
AtomSet.hpp 5.4 KB ​ 6f0841   13 years FrederikHeber Shifted all modules related to atoms into own subfolder src/Atom/ - …
Makefile.am 3.4 KB ​ 214240   12 years FrederikHeber FIX: Most of the includedirs were wrongly set. - each just needs to …
TesselPoint.cpp 1.8 KB ​ 94d5ac6   12 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
TesselPoint.hpp 1.3 KB ​ b1c5ddb   13 years FrederikHeber FIX: Made TesselPoint's dstor virtual. - this caused undefined …
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