Changeset 5e17bf for src/Actions

Timestamp:

Jun 20, 2017, 7:58:37 PM (8 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_StructOpt_integration_tests, AutomationFragmentation_failures, Candidate_v1.6.1, ChangeBugEmailaddress, ChemicalSpaceEvaluator, Docu_Python_wait, EmpiricalPotential_contain_HomologyGraph_documentation, Enhance_userguide, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, ForceAnnealing_oldresults, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, Gui_displays_atomic_force_velocity, IndependentFragmentGrids_IntegrationTest, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, RotateToPrincipalAxisSystem_UndoRedo, StoppableMakroAction, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps

Children:

536b13

Parents:

788dce

git-author:

Frederik Heber <heber@…> (03/22/17 16:06:01)

git-committer:

Frederik Heber <frederik.heber@…> (06/20/17 19:58:37)

Message:

Added test in RotateAroundBondAction whether given bond is cyclic.

• TESTS: also added regression test.

File:

• src/Actions/MoleculeAction/RotateAroundBondAction.cpp (modified) (3 diffs)

src/Actions/MoleculeAction/RotateAroundBondAction.cpp

@@ -44 +44 @@
 
 #include "Actions/UndoRedoHelpers.hpp"
+#include "Graph/CyclicStructureAnalysis.hpp"
+#include "Graph/DepthFirstSearchAnalysis.hpp"
 
 #include "Atom/atom.hpp"
@@ -57 +59 @@
 #include "RotateAroundBondAction.def"
 #include "Action_impl_pre.hpp"
+
 /** =========== define the function ====================== */
+static bool IsBondContainedInCycle(const bond::ptr &_bond)
+{
+  // get the BackEdgeStack from somewhere
+  DepthFirstSearchAnalysis DFS;
+  DFS();
+  DFS.CyclicBondAnalysis();
+//  std::deque<bond::ptr> BackEdgeStack = DFS.getBackEdgeStack();
+//  // then we analyse the cycles and get them
+//  CyclicStructureAnalysis CycleAnalysis(ExcludeHydrogen); // hydrogens never contained in cycles
+//  CycleAnalysis(&BackEdgeStack);
+  return _bond->Cyclic;
+}
+
 ActionState::ptr MoleculeRotateAroundBondAction::performCall()
 {
@@ -74 +90 @@
   if (mol != atoms[1]->getMolecule()) {
     STATUS("The two selected atoms must belong to the same molecule.");
+    return Action::failure;
+  }
+  if (IsBondContainedInCycle(atoms[0]->getBond(atoms[1]))) {
+    STATUS("The given bond is contained in a cycle, cannot rotate!");
     return Action::failure;
   }