Changeset ca4b63b for src

Timestamp:

Aug 5, 2015, 5:32:12 PM (9 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:

92ee41

Parents:

68989c

git-author:

Frederik Heber <heber@…> (07/19/15 13:46:41)

git-committer:

Frederik Heber <heber@…> (08/05/15 17:32:12)

Message:

AddAtomBonds() now uses just id not ptr as param.

Location:

src/UIElements/Views/Qt4/Qt3D

Files:

• GLMoleculeObject_molecule.cpp (modified) (2 diffs)
• GLMoleculeObject_molecule.hpp (modified) (1 diff)

src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_molecule.cpp

@@ -301 +301 @@
 
 void GLMoleculeObject_molecule::addAtomBonds(
-    const atom *_atom)
-{
-  const bool atom_present = AtomsinSceneMap.count(_atom->getId());
-  const BondList &bondlist = _atom->getListOfBonds();
-  for (BondList::const_iterator bonditer = bondlist.begin();
-      (bonditer != bondlist.end()) && atom_present;
-      ++bonditer) {
-    const bond::ptr _bond = *bonditer;
-    // check if OtherAtom's sphere is already present
-    const atom *OtherAtom = _bond->GetOtherAtom(_atom);
-    const bool otheratom_present = AtomsinSceneMap.count(OtherAtom->getId());
-    if (otheratom_present && atom_present) {
-      const GLMoleculeObject_bond::SideOfBond side = (_bond->leftatom == _atom) ?
-          GLMoleculeObject_bond::left : GLMoleculeObject_bond::right;
-      const GLMoleculeObject_bond::SideOfBond otherside = (_bond->leftatom == _atom) ?
-          GLMoleculeObject_bond::right : GLMoleculeObject_bond::left;
-      addAtomBonds(_bond, side);
-      addAtomBonds(_bond, otherside);
+    const atomId_t _id)
+{
+  const atom * const Walker = const_cast<const World &>(World::getInstance()).
+      getAtom(AtomById(_id));
+  if (Walker != NULL) {
+    const bool atom_present = AtomsinSceneMap.count(_id);
+    const BondList &bondlist = Walker->getListOfBonds();
+    for (BondList::const_iterator bonditer = bondlist.begin();
+        (bonditer != bondlist.end()) && atom_present;
+        ++bonditer) {
+      const bond::ptr _bond = *bonditer;
+      // check if OtherAtom's sphere is already present
+      const atom *OtherAtom = _bond->GetOtherAtom(Walker);
+      const bool otheratom_present = AtomsinSceneMap.count(OtherAtom->getId());
+      if (otheratom_present && atom_present) {
+        const GLMoleculeObject_bond::SideOfBond side = (_bond->leftatom == Walker) ?
+            GLMoleculeObject_bond::left : GLMoleculeObject_bond::right;
+        const GLMoleculeObject_bond::SideOfBond otherside = (_bond->leftatom == Walker) ?
+            GLMoleculeObject_bond::right : GLMoleculeObject_bond::left;
+        addAtomBonds(_bond, side);
+        addAtomBonds(_bond, otherside);
+      }
     }
-  }
+  } else
+    ELOG(1, "GLMoleculeObject_atom disappeared while about to add bonds.");
 }
 
@@ -721 +726 @@
 
   // add all bonds
-  const atom * const Walker = const_cast<const World &>(World::getInstance()).
-      getAtom(AtomById(_id));
-  if (Walker != NULL)
-    addAtomBonds(Walker);
-  else
-    ELOG(1, "GLMoleculeObject_atom disappeared while about to add bonds.");
+  addAtomBonds(_id);
 
   emit changeOccured();

src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_molecule.hpp

@@ -104 +104 @@
       const GLMoleculeObject_bond::SideOfBond _side
       );
-  void addAtomBonds(const atom *_atom);
+  void addAtomBonds(const atomId_t _id);
 
   //!> typedef for the internal set of atoms