Changeset df8b19

Timestamp:

Oct 18, 2009, 4:35:25 PM (16 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, 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:

ba4170

Parents:

2cc75c3

Message:

Removed ResetAllAtomNumbers(), replaced by templated SetAtomValueToValue().

Location:

src

Files:

• molecule.hpp (modified) (2 diffs)
• molecule_graph.cpp (modified) (2 diffs)
• molecule_template.hpp (modified) (1 diff)

src/molecule.hpp

@@ -187 +187 @@
   template <typename T> void SetAtomValueToIndexedArray ( T *array, int TesselPoint::*index, T atom::*value );
   template <typename T> void SetAtomValueToIndexedArray ( T *array, int element::*index, T atom::*value );
+  template <typename T> void SetAtomValueToValue ( T value, T atom::*ptr );
 
   template <typename res> res SumPerAtom(res (atom::*f)() );
@@ -269 +270 @@
   void InitComponentNumbers();
   void ResetAllBondsToUnused();
-  void ResetAllAtomNumbers();
   int CountCyclicBonds(ofstream *out);
   bool CheckForConnectedSubgraph(ofstream *out, KeySet *Fragment);

src/molecule_graph.cpp

@@ -387 +387 @@
 
   ResetAllBondsToUnused();
-  ResetAllAtomNumbers();
+  SetAtomValueToValue( -1, &atom::GraphNr );
   ActOnAllAtoms( &atom::InitComponentNr );
   BackEdgeStack->ClearStack();
@@ -804 +804 @@
     Binder = Binder->next;
     Binder->ResetUsed();
-  }
-};
-
-/** Resets atom::nr to -1 of all atoms in this molecule.
- */
-void molecule::ResetAllAtomNumbers()
-{
-  atom *Walker = start;
-  while (Walker->next != end) {
-    Walker = Walker->next;
-    Walker->GraphNr  = -1;
   }
 };

src/molecule_template.hpp

@@ -612 +612 @@
   }
 };
+template <typename T> void molecule::SetAtomValueToValue ( T value, T atom::*ptr )
+{
+  atom *Walker = start;
+  while (Walker->next != end) {
+    Walker = Walker->next;
+    Walker->*ptr = value;
+    //cout << Verbose(2) << *Walker << " gets " << (Walker->*ptr) << endl;
+  }
+};
+
 
 #endif /* MOLECULE_TEMPLATE_HPP_ */