source: src@ 37b5bb

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
../
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 1.8 KB ​ 342f33f   17 years FrederikHeber new header file for the vector class, new operators +=,*=,*,+
vector.cpp 23.1 KB ​ 7f3b9d   17 years FrederikHeber Lots of for loops now count in reverse order where it does not matter, …
valence.db 1.5 KB ​ 14de469   18 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.cpp 9.2 KB ​ 37b5bb   17 years FrederikHeber renamed ElementsFileName to PathToDatabases, -e now gives path to …
parser.hpp 2.8 KB ​ 6097ea   17 years FrederikHeber ParseMatrix(): char * to string, Contains() hat KeySetContainer:: …
parser.cpp 24.3 KB ​ 7f3b9d   17 years FrederikHeber Lots of for loops now count in reverse order where it does not matter, …
orbitals.db 41 bytes ​ 14de469   18 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
molecules.hpp 17.2 KB ​ a251a3   17 years FrederikHeber molecule::CreateAdjacencyList() now needs IsAngstroem as parameter …
molecules.cpp 186.9 KB ​ 9a1b84   17 years FrederikHeber BUGFIX: line.erase() threw exception with illegal line end Found by …
moleculelist.cpp 23.0 KB ​ 1e9384   17 years FrederikHeber bit more verbosity on the FragmentNumber
Makefile.am 1.3 KB ​ 040f93   17 years FrederikHeber removed specialised CFLAGS for general AM_C(PP)FLAGS that just enable …
joiner.cpp 5.3 KB ​ cf2de5   17 years FrederikHeber one lousy space added
helpers.hpp 8.2 KB ​ 7f3b9d   17 years FrederikHeber Lots of for loops now count in reverse order where it does not matter, …
helpers.cpp 5.2 KB ​ 4ba4a7   17 years FrederikHeber BUGFIX: single letter FragmentNumbers gave "\n" as return string. …
Hbonddistance.db 170 bytes ​ 14de469   18 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
Hbondangle.db 144 bytes ​ 14de469   18 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
graph.cpp 266 bytes ​ 14de469   18 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
elements.db 4.4 KB ​ 14de469   18 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
element.cpp 1.4 KB ​ 27c6be   17 years FrederikHeber Some sensible starting values for element class construct
defs.hpp 2.4 KB ​ 0329bf   17 years FrederikHeber new define LocalPath being the local path for pointers to set to (like …
datacreator.hpp 3.3 KB ​ 14de469   18 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
datacreator.cpp 21.0 KB ​ 7f3b9d   17 years FrederikHeber Lots of for loops now count in reverse order where it does not matter, …
config.cpp 57.6 KB ​ a2c084   17 years FrederikHeber BUGFIX: config files' path in the current working directory would not …
builder.cpp 48.3 KB ​ d7d29c   17 years FrederikHeber renamed ElementsFileName to PathToDatabases, -e now gives path to …
bond.cpp 3.9 KB ​ 14de469   18 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
atom.cpp 2.6 KB ​ 6d35e4   18 years FrederikHeber AtomStackClass -> template <typename T> StackClass<T> change in new …
analyzer.cpp 23.4 KB ​ 7f3b9d   17 years FrederikHeber Lots of for loops now count in reverse order where it does not matter, …
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