source: src@ 68cb0f

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
../
verbose.cpp 1.7 KB ​ 7f3b9d   17 years FrederikHeber Lots of for loops now count in reverse order where it does not matter, …
vector.hpp 2.0 KB ​ 110ceb   17 years FrederikHeber VolumeOfConvexEnvelope: Works! VolumeOfConvexEnvelope has been …
vector.cpp 24.5 KB ​ 110ceb   17 years FrederikHeber VolumeOfConvexEnvelope: Works! VolumeOfConvexEnvelope has been …
valence.db 1.5 KB ​ 14de469   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
stackclass.hpp 9.0 KB ​ 7f3b9d   17 years FrederikHeber Lots of for loops now count in reverse order where it does not matter, …
periodentafel.hpp 2.5 KB ​ 68cb0f   17 years FrederikHeber introduced shieldings to analyzer and joiner both now handle …
periodentafel.cpp 9.6 KB ​ 68cb0f   17 years FrederikHeber introduced shieldings to analyzer and joiner both now handle …
parser.hpp 3.0 KB ​ 68cb0f   17 years FrederikHeber introduced shieldings to analyzer and joiner both now handle …
parser.cpp 25.4 KB ​ 68cb0f   17 years FrederikHeber introduced shieldings to analyzer and joiner both now handle …
orbitals.db 41 bytes ​ 14de469   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
molecules.hpp 15.1 KB ​ 68cb0f   17 years FrederikHeber introduced shieldings to analyzer and joiner both now handle …
molecules.cpp 190.4 KB ​ f14a52   17 years FrederikHeber StoreFragmentFromKeySet(): BUGFIX - commented out the Leaf->AddBond …
moleculelist.cpp 23.3 KB ​ d427bd   17 years FrederikHeber OutputConfigForListOfFragments(): boundary is now 2.5 Angstroem …
Makefile.am 833 bytes ​ 68cb0f   17 years FrederikHeber introduced shieldings to analyzer and joiner both now handle …
joiner.cpp 7.0 KB ​ 68cb0f   17 years FrederikHeber introduced shieldings to analyzer and joiner both now handle …
helpers.hpp 8.2 KB ​ bc84e47   17 years FrederikHeber cosmetics
helpers.cpp 5.2 KB ​ 4ba4a7   17 years FrederikHeber BUGFIX: single letter FragmentNumbers gave "\n" as return string. …
Hbonddistance.db 170 bytes ​ 14de469   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
Hbondangle.db 144 bytes ​ 14de469   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
graph.cpp 266 bytes ​ 14de469   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
elements.db 4.4 KB ​ 14de469   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
element.cpp 1.4 KB ​ 68cb0f   17 years FrederikHeber introduced shieldings to analyzer and joiner both now handle …
defs.hpp 3.7 KB ​ 68cb0f   17 years FrederikHeber introduced shieldings to analyzer and joiner both now handle …
datacreator.hpp 3.3 KB ​ 14de469   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
datacreator.cpp 21.0 KB ​ fa40b5   17 years FrederikHeber these are all smaller fixes due to extensively enabled compiler …
config.cpp 58.0 KB ​ cdee6b   17 years FrederikHeber fastparse was not yet working for more than one ion type moved …
builder.cpp 54.7 KB ​ 68cb0f   17 years FrederikHeber introduced shieldings to analyzer and joiner both now handle …
boundary.hpp 3.5 KB ​ edb650   17 years FrederikHeber some mor changes to fine-tune the cluster generation. Sadly, …
boundary.cpp 45.4 KB ​ 68cb0f   17 years FrederikHeber introduced shieldings to analyzer and joiner both now handle …
bond.cpp 3.9 KB ​ fa40b5   17 years FrederikHeber these are all smaller fixes due to extensively enabled compiler …
atom.cpp 2.6 KB ​ 6d35e4   17 years FrederikHeber AtomStackClass -> template <typename T> StackClass<T> change in new …
analyzer.cpp 25.5 KB ​ 68cb0f   17 years FrederikHeber introduced shieldings to analyzer and joiner both now handle …
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