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
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Name
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Size
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Rev |
Age
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Author
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Last Change |
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../
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unittests
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ec87e4
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13 years
|
FrederikHeber |
Rewrite of CheckAgainstAdjacencyFile.
- we now construct two …
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BondGraph.cpp
|
9.2 KB
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47d041
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13 years
|
FrederikHeber |
HUGE: Removed all calls to Log(), eLog(), replaced by LOG() and …
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BondGraph.hpp
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15.3 KB
|
47d041
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13 years
|
FrederikHeber |
HUGE: Removed all calls to Log(), eLog(), replaced by LOG() and …
|
|
BreadthFirstSearchAdd.cpp
|
7.2 KB
|
47d041
|
13 years
|
FrederikHeber |
HUGE: Removed all calls to Log(), eLog(), replaced by LOG() and …
|
|
BreadthFirstSearchAdd.hpp
|
2.3 KB
|
07a47e
|
13 years
|
FrederikHeber |
Replaced enable/disable-hydrogen by internal switch.
- changes in …
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|
BuildInducedSubgraph.cpp
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2.5 KB
|
47d041
|
13 years
|
FrederikHeber |
HUGE: Removed all calls to Log(), eLog(), replaced by LOG() and …
|
|
BuildInducedSubgraph.hpp
|
1.2 KB
|
2d4334
|
14 years
|
FrederikHeber |
Moved BuildInducedSubgraph from molecule into functor in Graph/.
- …
|
|
CheckAgainstAdjacencyFile.cpp
|
7.8 KB
|
42c9e2
|
13 years
|
FrederikHeber |
FIX: getKeys() and getValues() are now simply internal functions of …
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|
CheckAgainstAdjacencyFile.hpp
|
1.4 KB
|
42c9e2
|
13 years
|
FrederikHeber |
FIX: getKeys() and getValues() are now simply internal functions of …
|
|
ConnectedSubgraph.cpp
|
1.7 KB
|
42127c
|
13 years
|
FrederikHeber |
Extracted definition of MoleculeListClass and put into own header module.
|
|
ConnectedSubgraph.hpp
|
714 bytes
|
09ac12
|
14 years
|
FrederikHeber |
Added new class ConnectedSubgraph.
- inherits list<atom *>.
- will be …
|
|
CyclicStructureAnalysis.cpp
|
15.7 KB
|
47d041
|
13 years
|
FrederikHeber |
HUGE: Removed all calls to Log(), eLog(), replaced by LOG() and …
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CyclicStructureAnalysis.hpp
|
1.6 KB
|
07a47e
|
13 years
|
FrederikHeber |
Replaced enable/disable-hydrogen by internal switch.
- changes in …
|
|
DepthFirstSearchAnalysis.cpp
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16.4 KB
|
47d041
|
13 years
|
FrederikHeber |
HUGE: Removed all calls to Log(), eLog(), replaced by LOG() and …
|
|
DepthFirstSearchAnalysis.hpp
|
4.9 KB
|
49c059
|
14 years
|
FrederikHeber |
Moved DepthFirstSearchAnalysis into functor in Graph/.
Smaller fixes: …
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|
Makefile.am
|
3.0 KB
|
708798
|
13 years
|
FrederikHeber |
FIX: removed -version-info from libMolecuilderGraph.
- it's just a …
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-
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