source: src@ 0b05147

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
../
analyzer.cpp 23.4 KB ​ 2459b1   17 years FrederikHeber ForcesFile and TEFactors are _needed_, reincorporated. UniqueFragments …
atom.cpp 2.6 KB ​ 6d35e4   17 years FrederikHeber AtomStackClass -> template <typename T> StackClass<T> change in new …
bond.cpp 3.9 KB ​ 14de469   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
builder.cpp 46.5 KB ​ fc850d   17 years FrederikHeber MinimumRingSize is now an array over all atoms Each entry in …
config.cpp 57.5 KB ​ c750cc   17 years FrederikHeber char lengths of 255 and MAXDUMMYSTRING replaced with define …
datacreator.cpp 21.0 KB ​ bf2db1   17 years FrederikHeber CreateDataFragment(): endline after datum in header
datacreator.hpp 3.3 KB ​ 14de469   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
defs.hpp 2.4 KB ​ 396d06   17 years FrederikHeber ENERGYPERFRAGMENT without ".dat"
element.cpp 1.3 KB ​ 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 …
graph.cpp 266 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 …
Hbonddistance.db 170 bytes ​ 14de469   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
helpers.cpp 5.2 KB ​ bd6579   17 years FrederikHeber Free(): only set to NULL if it was free'd otherwise it is already
helpers.hpp 8.2 KB ​ 8f75a4   17 years FrederikHeber new function CreateFatherLookupTable Creates a lookup table for true …
joiner.cpp 5.3 KB ​ f30216   17 years FrederikHeber joiner now writes ENERGYPERFRAGMENT file for adaptive BOSSANOVA
Makefile.am 843 bytes ​ f30216   17 years FrederikHeber joiner now writes ENERGYPERFRAGMENT file for adaptive BOSSANOVA
moleculelist.cpp 23.1 KB ​ de293ac   17 years FrederikHeber TranslateIndicesToGlobalIDs() did not check whether FragmentList.. …
molecules.cpp 185.3 KB ​ 0b05147   17 years FrederikHeber CyclicStructureAnalysis(): forget to check whether we actually have …
molecules.hpp 18.6 KB ​ fc850d   17 years FrederikHeber MinimumRingSize is now an array over all atoms Each entry in …
orbitals.db 41 bytes ​ 14de469   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
parser.cpp 24.4 KB ​ 6f6a8e   17 years FrederikHeber some comments for where "F" and where "E" terms are created
parser.hpp 2.9 KB ​ 10f641   17 years FrederikHeber All filenames (const char *) have been transferred to defs.hpp …
periodentafel.cpp 8.4 KB ​ c750cc   17 years FrederikHeber char lengths of 255 and MAXDUMMYSTRING replaced with define …
stackclass.hpp 9.0 KB ​ 6d35e4   17 years FrederikHeber AtomStackClass -> template <typename T> StackClass<T> change in new …
valence.db 1.5 KB ​ 14de469   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
vector.cpp 22.3 KB ​ db942e   17 years FrederikHeber HUGE REWRITE to allow for adaptive increase of the bond order, first …
verbose.cpp 1.7 KB ​ 14de469   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
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