source: src@ fcc9b0

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 Candidate_v1.7.0 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
../
analyzer.cpp 33.5 KB ​ 042f82   16 years FrederikHeber fixed indentation from tabs to two spaces.
atom.cpp 2.8 KB ​ 042f82   16 years FrederikHeber fixed indentation from tabs to two spaces.
bond.cpp 4.0 KB ​ 042f82   16 years FrederikHeber fixed indentation from tabs to two spaces.
boundary.cpp 123.4 KB ​ fcc9b0   16 years FrederikHeber FIX: DetermineCenterOfAll() did point in wrong direction, convex …
boundary.hpp 4.7 KB ​ d30402   16 years FrederikHeber Split VolumeOfConvexEnvelope() into find_convex_border() and …
builder.cpp 85.4 KB ​ b6d8a9   16 years FrederikHeber BUGFIX: ManipulateAtoms() had mol = NULL - in ManipulateAtoms() the …
config.cpp 90.6 KB ​ 3c4f04   16 years FrederikHeber BUGFIX: config::Load() added atoms in wrong order, hence resulting in …
datacreator.cpp 35.2 KB ​ 042f82   16 years FrederikHeber fixed indentation from tabs to two spaces.
datacreator.hpp 4.9 KB ​ 1c6081   16 years FrederikHeber fixed compiler warning: deprecated conversion from string const to …
defs.hpp 4.9 KB ​ 042f82   16 years FrederikHeber fixed indentation from tabs to two spaces.
element.cpp 1.4 KB ​ 042f82   16 years FrederikHeber fixed indentation from tabs to two spaces.
elements.db 4.4 KB ​ 6ac7ee   17 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
ellipsoid.cpp 16.3 KB ​ 042f82   16 years FrederikHeber fixed indentation from tabs to two spaces.
ellipsoid.hpp 976 bytes ​ 042f82   16 years FrederikHeber fixed indentation from tabs to two spaces.
graph.cpp 883 bytes ​ 6ac7ee   17 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
graph.hpp 1.5 KB ​ 5621c3   17 years FrederikHeber Begin of implementing classes Graph, SubGraph, Node and Edge. So far …
Hbondangle.db 180 bytes ​ 6ac7ee   17 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
Hbonddistance.db 204 bytes ​ 6ac7ee   17 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
helpers.cpp 5.6 KB ​ 042f82   16 years FrederikHeber fixed indentation from tabs to two spaces.
helpers.hpp 8.3 KB ​ 042f82   16 years FrederikHeber fixed indentation from tabs to two spaces.
joiner.cpp 11.2 KB ​ 042f82   16 years FrederikHeber fixed indentation from tabs to two spaces.
linkedcell.cpp 4.4 KB ​ 042f82   16 years FrederikHeber fixed indentation from tabs to two spaces.
linkedcell.hpp 981 bytes ​ 042f82   16 years FrederikHeber fixed indentation from tabs to two spaces.
Makefile.am 912 bytes ​ 6ac7ee   17 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
moleculelist.cpp 38.7 KB ​ 042f82   16 years FrederikHeber fixed indentation from tabs to two spaces.
molecules.cpp 246.6 KB ​ fcc9b0   16 years FrederikHeber FIX: DetermineCenterOfAll() did point in wrong direction, convex …
molecules.hpp 20.1 KB ​ 042f82   16 years FrederikHeber fixed indentation from tabs to two spaces.
orbitals.db 442 bytes ​ 6ac7ee   17 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
parser.cpp 47.2 KB ​ 042f82   16 years FrederikHeber fixed indentation from tabs to two spaces.
parser.hpp 4.5 KB ​ 042f82   16 years FrederikHeber fixed indentation from tabs to two spaces.
periodentafel.cpp 9.4 KB ​ 042f82   16 years FrederikHeber fixed indentation from tabs to two spaces.
periodentafel.hpp 2.5 KB ​ 042f82   16 years FrederikHeber fixed indentation from tabs to two spaces.
ReMapDBondFileFromXYZ.py 5.9 KB ​ f683fe   17 years neuen Parses a pdb and xyz file and decideds which atoms are in both and …
stackclass.hpp 9.0 KB ​ 042f82   16 years FrederikHeber fixed indentation from tabs to two spaces.
TAGS 13.1 KB ​ 69eb71   17 years neuen Multiple changes to boundary, currently not fully operational. …
valence.db 1.5 KB ​ 6ac7ee   17 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
vector.cpp 27.3 KB ​ a20e6a   16 years FrederikHeber BUGFIX: molecule::ReturnFullMatrixforSymmetric had it still all wrong. …
vector.hpp 2.2 KB ​ 042f82   16 years FrederikHeber fixed indentation from tabs to two spaces.
verbose.cpp 1.7 KB ​ 042f82   16 years FrederikHeber fixed indentation from tabs to two spaces.
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