source: src/Atom@ 5ac92e

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 b3d687   13 years FrederikHeber FIX: Filler::operator() did not create a molecule for each cloned …
unittests 9e1d01   13 years FrederikHeber Added CopyAtoms structure. - this creates a copy of a vector of atoms …
atom.cpp 6.9 KB ​ ed26ae   13 years FrederikHeber Renamed calls to element::getNumber() -> ::getAtomicNumber(). - …
atom.hpp 7.3 KB ​ 03a589   13 years FrederikHeber Removed lots of remnant output functions in atom and molecule that are …
atom_atominfo.cpp 20.1 KB ​ 2034f3   13 years FrederikHeber Added AtomInfo::charge along with getter and setter. - charge is used …
atom_atominfo.hpp 8.9 KB ​ 2034f3   13 years FrederikHeber Added AtomInfo::charge along with getter and setter. - charge is used …
atom_bondedparticle.cpp 10.6 KB ​ 760c4c   13 years FrederikHeber Cleaned observer structure in atom. - Added new channel BondsRemoved …
atom_bondedparticle.hpp 1.8 KB ​ cc9119   13 years FrederikHeber Refactored BondedParticle::removeAllBonds() into variant with and …
atom_bondedparticleinfo.cpp 2.3 KB ​ 2ad1ec   13 years FrederikHeber Rewrite of how GLWorldScene and subsidiaries get notified of changed …
atom_bondedparticleinfo.hpp 2.7 KB ​ 6f0841   13 years FrederikHeber Shifted all modules related to atoms into own subfolder src/Atom/ - …
atom_graphnode.cpp 1.5 KB ​ 0aa122   13 years FrederikHeber Updated all source files's copyright note to current year 2012.
atom_graphnode.hpp 913 bytes ​ 6f0841   13 years FrederikHeber Shifted all modules related to atoms into own subfolder src/Atom/ - …
atom_graphnodeinfo.cpp 763 bytes ​ 0aa122   13 years FrederikHeber Updated all source files's copyright note to current year 2012.
atom_graphnodeinfo.hpp 1.4 KB ​ 6f0841   13 years FrederikHeber Shifted all modules related to atoms into own subfolder src/Atom/ - …
atom_observable.cpp 1.0 KB ​ 0aa122   13 years FrederikHeber Updated all source files's copyright note to current year 2012.
atom_observable.hpp 1.2 KB ​ 760c4c   13 years FrederikHeber Cleaned observer structure in atom. - Added new channel BondsRemoved …
atom_particleinfo.cpp 1.2 KB ​ 760c4c   13 years FrederikHeber Cleaned observer structure in atom. - Added new channel BondsRemoved …
atom_particleinfo.hpp 1.4 KB ​ ea0c8b   13 years FrederikHeber FIX: ParticleInfo did use ptr instead of const ref in copy cstor. - …
AtomicInfo.cpp 2.4 KB ​ 06070b   13 years FrederikHeber AtomicInfo now also stores and restores the bond state information for …
AtomicInfo.hpp 836 bytes ​ 5cdd83   13 years FrederikHeber FIX: AtomicInfo.hpp lacked some inclusions, had only forward declarations.
AtomObserver.cpp 1.2 KB ​ 0aa122   13 years FrederikHeber Updated all source files's copyright note to current year 2012.
AtomObserver.hpp 1.0 KB ​ 97c2550   13 years FrederikHeber Added unit test for AtomObserver. - added position and element …
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 ​ 9e1d01   13 years FrederikHeber Added CopyAtoms structure. - this creates a copy of a vector of atoms …
TesselPoint.cpp 1.2 KB ​ 0aa122   13 years FrederikHeber Updated all source files's copyright note to current year 2012.
TesselPoint.hpp 1.3 KB ​ b1c5ddb   13 years FrederikHeber FIX: Made TesselPoint's dstor virtual. - this caused undefined …
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