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 |
|
../
|
|
unittests
|
|
8cc22f
|
11 years
|
FrederikHeber |
Changed how trajectories are stored, not as vecor but as map.
- …
|
|
CopyAtoms
|
|
5aaa43
|
12 years
|
FrederikHeber |
FIX: Fixed new copyright line since start of 2013 in CodeChecks test.
…
|
|
TesselPoint.hpp
|
1.7 KB
|
8cc22f
|
11 years
|
FrederikHeber |
Changed how trajectories are stored, not as vecor but as map.
- …
|
|
TesselPoint.cpp
|
2.0 KB
|
8cc22f
|
11 years
|
FrederikHeber |
Changed how trajectories are stored, not as vecor but as map.
- …
|
|
Makefile.am
|
3.4 KB
|
214240
|
13 years
|
FrederikHeber |
FIX: Most of the includedirs were wrongly set.
- each just needs to …
|
|
AtomSet.hpp
|
5.4 KB
|
6f0841
|
14 years
|
FrederikHeber |
Shifted all modules related to atoms into own subfolder src/Atom/
- …
|
|
AtomObserver.hpp
|
1.2 KB
|
708277
|
13 years
|
FrederikHeber |
FIX: Using fixed Observer in CodePatterns 1.2.6.
- we now require …
|
|
AtomObserver.cpp
|
2.3 KB
|
cd9a59
|
12 years
|
FrederikHeber |
Added TrajectoryChanged channel to atom_observable.
- this lets us …
|
|
AtomicInfo.hpp
|
932 bytes
|
c26617
|
11 years
|
FrederikHeber |
Undoing atom/molecule removal will also recreate bonds.
- TESTFIX: …
|
|
AtomicInfo.cpp
|
3.8 KB
|
c26617
|
11 years
|
FrederikHeber |
Undoing atom/molecule removal will also recreate bonds.
- TESTFIX: …
|
|
atom_particleinfo.hpp
|
1.4 KB
|
ea0c8b
|
14 years
|
FrederikHeber |
FIX: ParticleInfo did use ptr instead of const ref in copy cstor.
- …
|
|
atom_particleinfo.cpp
|
1.9 KB
|
94d5ac6
|
13 years
|
FrederikHeber |
FIX: As we use GSL internally, we are as of now required to use GPL v2 …
|
|
atom_observable.hpp
|
1.3 KB
|
d05088
|
11 years
|
FrederikHeber |
FIX: Atom is notified when its father dies and resets father to itself …
|
|
atom_observable.cpp
|
1.6 KB
|
d05088
|
11 years
|
FrederikHeber |
FIX: Atom is notified when its father dies and resets father to itself …
|
|
atom_graphnodeinfo.hpp
|
1.4 KB
|
6f0841
|
14 years
|
FrederikHeber |
Shifted all modules related to atoms into own subfolder src/Atom/
- …
|
|
atom_graphnodeinfo.cpp
|
1.4 KB
|
94d5ac6
|
13 years
|
FrederikHeber |
FIX: As we use GSL internally, we are as of now required to use GPL v2 …
|
|
atom_graphnode.hpp
|
913 bytes
|
6f0841
|
14 years
|
FrederikHeber |
Shifted all modules related to atoms into own subfolder src/Atom/
- …
|
|
atom_graphnode.cpp
|
2.1 KB
|
fb9f6d
|
12 years
|
FrederikHeber |
FIX: GraphNode's operator<<() omitted commata between components.
|
|
atom_bondedparticleinfo.hpp
|
3.3 KB
|
8cc22f
|
11 years
|
FrederikHeber |
Changed how trajectories are stored, not as vecor but as map.
- …
|
|
atom_bondedparticleinfo.cpp
|
2.2 KB
|
8cc22f
|
11 years
|
FrederikHeber |
Changed how trajectories are stored, not as vecor but as map.
- …
|
|
atom_bondedparticle.hpp
|
2.1 KB
|
378fc6b
|
13 years
|
FrederikHeber |
Refactored CorrectBondDegree() and resetBondDegree() out of …
|
|
atom_bondedparticle.cpp
|
12.3 KB
|
8cc22f
|
11 years
|
FrederikHeber |
Changed how trajectories are stored, not as vecor but as map.
- …
|
|
atom_atominfo.hpp
|
9.8 KB
|
8cc22f
|
11 years
|
FrederikHeber |
Changed how trajectories are stored, not as vecor but as map.
- …
|
|
atom_atominfo.cpp
|
17.6 KB
|
8cc22f
|
11 years
|
FrederikHeber |
Changed how trajectories are stored, not as vecor but as map.
- …
|
|
atom.hpp
|
8.0 KB
|
d05088
|
11 years
|
FrederikHeber |
FIX: Atom is notified when its father dies and resets father to itself …
|
|
atom.cpp
|
9.1 KB
|
d05088
|
11 years
|
FrederikHeber |
FIX: Atom is notified when its father dies and resets father to itself …
|
-
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