Changeset 129204 for src/molecule.cpp

Timestamp:

Mar 2, 2011, 9:53:08 PM (15 years ago)

Author:

Frederik Heber <heber@…>

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, Candidate_v1.7.0, Candidate_v1.7.1, 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:

111387

Parents:

766ba5

git-author:

Frederik Heber <heber@…> (02/25/11 19:58:54)

git-committer:

Frederik Heber <heber@…> (03/02/11 21:53:08)

Message:

Moved bond.* to Bond/, new class GraphEdge which contains graph parts of bond.

• enums Shading and EdgeType are now part of GraphEdge, hence bigger change in the code where these are used.

File:

• src/molecule.cpp (modified) (5 diffs)

src/molecule.cpp

@@ -27 +27 @@
 
 #include "atom.hpp"
-#include "bond.hpp"
-#include "Graph/BondGraph.hpp"
+#include "Bond/bond.hpp"
 #include "Box.hpp"
 #include "CodePatterns/enumeration.hpp"
@@ -36 +35 @@
 #include "Exceptions/LinearDependenceException.hpp"
 #include "graph.hpp"
+#include "Graph/BondGraph.hpp"
 #include "Helpers/helpers.hpp"
 #include "LinearAlgebra/leastsquaremin.hpp"
@@ -400 +400 @@
       Binder = AddBond(BottomOrigin, FirstOtherAtom, 1);
       Binder->Cyclic = false;
-      Binder->Type = bond::TreeEdge;
+      Binder->Type = GraphEdge::TreeEdge;
       break;
     case 2:
@@ -496 +496 @@
       Binder = AddBond(BottomOrigin, FirstOtherAtom, 1);
       Binder->Cyclic = false;
-      Binder->Type = bond::TreeEdge;
+      Binder->Type = GraphEdge::TreeEdge;
       Binder = AddBond(BottomOrigin, SecondOtherAtom, 1);
       Binder->Cyclic = false;
-      Binder->Type = bond::TreeEdge;
+      Binder->Type = GraphEdge::TreeEdge;
       break;
     case 3:
@@ -579 +579 @@
       Binder = AddBond(BottomOrigin, FirstOtherAtom, 1);
       Binder->Cyclic = false;
-      Binder->Type = bond::TreeEdge;
+      Binder->Type = GraphEdge::TreeEdge;
       Binder = AddBond(BottomOrigin, SecondOtherAtom, 1);
       Binder->Cyclic = false;
-      Binder->Type = bond::TreeEdge;
+      Binder->Type = GraphEdge::TreeEdge;
       Binder = AddBond(BottomOrigin, ThirdOtherAtom, 1);
       Binder->Cyclic = false;
-      Binder->Type = bond::TreeEdge;
+      Binder->Type = GraphEdge::TreeEdge;
       break;
     default: