- Timestamp:
- Dec 28, 2011, 3:24:24 PM (13 years ago)
- Branches:
- 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
- Children:
- b136f6
- Parents:
- de29ad6
- git-author:
- Frederik Heber <heber@…> (11/29/11 08:22:26)
- git-committer:
- Frederik Heber <heber@…> (12/28/11 15:24:24)
- Location:
- src
- Files:
-
- 9 edited
Legend:
- Unmodified
- Added
- Removed
-
src/Actions/MoleculeAction/FillWithMoleculeAction.cpp
rde29ad6 r68c923 68 68 molecule *filler = World::getInstance().getMolecule(MoleculeByOrder(-1)); // get last molecule 69 69 filler->SetNameFromFilename(params.fillername.string().c_str()); 70 molecule *Filling = NULL;70 // molecule *Filling = NULL; 71 71 // atom *first = NULL, *second = NULL, *third = NULL; 72 72 // first = World::getInstance().createAtom(); -
src/Actions/WorldAction/CenterInBoxAction.cpp
rde29ad6 r68c923 53 53 std::stringstream undostream; 54 54 boost::archive::text_oarchive oa(undostream); 55 RealSpaceMatrix matrix(World::getInstance().getDomain().getM());55 const RealSpaceMatrix &matrix = World::getInstance().getDomain().getM(); 56 56 oa << matrix; 57 57 std::vector< boost::shared_ptr<Vector> > OldPositions; -
src/Box.cpp
rde29ad6 r68c923 120 120 default: 121 121 ASSERT(0,"No default case for this"); 122 break; 122 123 } 123 124 -
src/Graph/BondGraph.hpp
rde29ad6 r68c923 199 199 }; 200 200 // skip headers 201 unsigned int bondcount = 0;202 201 for (unsigned int i=0;i<skiplines;i++) 203 202 input->getline(line,MAXSTRINGSIZE); -
src/IPointCloud.hpp
rde29ad6 r68c923 14 14 #endif 15 15 16 17 #include <cstdio> 16 #include <string> 18 17 19 18 class TesselPoint; … … 22 21 /** Encapsulates a set of TesselPoints with an internal iterator. 23 22 */ 24 classIPointCloud {23 struct IPointCloud { 25 24 public: 26 25 virtual const std::string& GetName() const=0; -
src/Parser/ChangeTracker.hpp
rde29ad6 r68c923 41 41 // private constructor and destructor due to singleton 42 42 ChangeTracker(); 43 ~ChangeTracker();43 virtual ~ChangeTracker(); 44 44 }; 45 45 -
src/Tesselation/BoundaryTriangleSet.cpp
rde29ad6 r68c923 192 192 return false; 193 193 } 194 } 195 ; 194 return true; 195 } 196 196 197 197 198 /** Finds the point on the triangle to the point \a *x. -
src/UIElements/Menu/TextMenu/ActionMenuItem.hpp
rde29ad6 r68c923 30 30 public: 31 31 ActionMenuItem(char,const std::string &,TxMenu* const,const std::string &); 32 ~ActionMenuItem();32 virtual ~ActionMenuItem(); 33 33 34 34 virtual void doTrigger(); -
src/UIElements/Menu/TextMenu/TextMenu.hpp
rde29ad6 r68c923 66 66 * 67 67 */ 68 ~TextMenu()68 virtual ~TextMenu() 69 69 { 70 70 ShortcutMap.clear();
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