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 |
../
|
stubs
|
|
5aaa43
|
12 years
|
FrederikHeber |
FIX: Fixed new copyright line since start of 2013 in CodeChecks test.
…
|
AtomIdSetUnitTest.cpp
|
4.6 KB
|
94d5ac6
|
12 years
|
FrederikHeber |
FIX: As we use GSL internally, we are as of now required to use GPL v2 …
|
AtomIdSetUnitTest.hpp
|
946 bytes
|
6aad6f
|
13 years
|
FrederikHeber |
FIX: molecule::containsAtom() is now const and has const param, added …
|
Box_BoundaryConditionsUnitTest.cpp
|
6.4 KB
|
94d5ac6
|
12 years
|
FrederikHeber |
FIX: As we use GSL internally, we are as of now required to use GPL v2 …
|
Box_BoundaryConditionsUnitTest.hpp
|
791 bytes
|
dd067a
|
13 years
|
FrederikHeber |
Add new namespace BoundaryConditions with class BCContainer.
- …
|
BoxUnitTest.cpp
|
80.2 KB
|
94d5ac6
|
12 years
|
FrederikHeber |
FIX: As we use GSL internally, we are as of now required to use GPL v2 …
|
BoxUnitTest.hpp
|
1.2 KB
|
99f4ee
|
13 years
|
FrederikHeber |
Class Box is now also an Observable.
- it has two channels to notify …
|
FormulaUnitTest.cpp
|
10.9 KB
|
94d5ac6
|
12 years
|
FrederikHeber |
FIX: As we use GSL internally, we are as of now required to use GPL v2 …
|
FormulaUnitTest.hpp
|
566 bytes
|
56f73b
|
14 years
|
FrederikHeber |
Added config.h also to all header files, code check test ascertain …
|
ListOfBondsUnitTest.cpp
|
9.5 KB
|
7d82a5
|
12 years
|
FrederikHeber |
Changed bond::ptr into boost::shared_ptr.
Changes:
- refactored some …
|
ListOfBondsUnitTest.hpp
|
1.0 KB
|
c8302f3
|
12 years
|
FrederikHeber |
Removed molecule::RemoveBond(s) and ::removeAtom().
- this …
|
Makefile.am
|
7.9 KB
|
748fc7
|
10 years
|
FrederikHeber |
libMolecuilder is now a shared library.
- linking error …
|
MoleculeUnitTest.cpp
|
4.6 KB
|
aeb694
|
11 years
|
FrederikHeber |
Added molecule::getBoundingShape() (renamed old to ...Sphere()).
- …
|
MoleculeUnitTest.hpp
|
980 bytes
|
aeb694
|
11 years
|
FrederikHeber |
Added molecule::getBoundingShape() (renamed old to ...Sphere()).
- …
|
TestRunnerMain.cpp
|
1.3 KB
|
94d5ac6
|
12 years
|
FrederikHeber |
FIX: As we use GSL internally, we are as of now required to use GPL v2 …
|
UnitTestMain.cpp
|
1.8 KB
|
94d5ac6
|
12 years
|
FrederikHeber |
FIX: As we use GSL internally, we are as of now required to use GPL v2 …
|
WorldTimeUnitTest.cpp
|
2.4 KB
|
94d5ac6
|
12 years
|
FrederikHeber |
FIX: As we use GSL internally, we are as of now required to use GPL v2 …
|
WorldTimeUnitTest.hpp
|
767 bytes
|
f649de
|
14 years
|
FrederikHeber |
Implemented class WorldTime.
- WorldTime contains the current, …
|
-
Property mode
set to
040000
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