Changeset 95b64f for src

Timestamp:

Jul 3, 2017, 3:07:28 PM (7 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Action_Thermostats, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_StructOpt_integration_tests, AutomationFragmentation_failures, Candidate_v1.6.1, ChemicalSpaceEvaluator, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, 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, Recreated_GuiChecks, StoppableMakroAction, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps

Children:

220d2c, efc80e

Parents:

3cfb31

git-author:

Frederik Heber <frederik.heber@…> (06/17/17 21:09:17)

git-committer:

Frederik Heber <frederik.heber@…> (07/03/17 15:07:28)

Message:

Implemented missing AtomInfo::setAtStep().

File:

• src/Atom/atom_atominfo.cpp (modified) (1 diff)

src/Atom/atom_atominfo.cpp

@@ -179 +179 @@
 }
 
+void AtomInfo::setAtStep(size_t i, unsigned int _step, const double value)
+{
+  OBSERVE;
+  NOTIFY(AtomObservable::PositionChanged);
+  VectorTrajectory_t::iterator iter = AtomicPosition.find(_step);
+  if (iter !=  AtomicPosition.end()) {
+    iter->second[i] = value;
+  } else {
+    Vector newPos;
+    newPos[i] = value;
+#ifndef NDEBUG
+    std::pair<VectorTrajectory_t::iterator, bool> inserter =
+#endif
+        AtomicPosition.insert( std::make_pair(_step, newPos) );
+    ASSERT( inserter.second,
+        "AtomInfo::setAtStep() - time step "+toString(_step)
+        +" present after all?");
+  }
+}
+
 /** Helps to determine whether the current step really exists or getPosition() has just
  * delivered the one closest to it in the past.