Changeset 9f2071 for src

Timestamp:

Jun 21, 2017, 9:15:15 PM (8 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, 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_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, StoppableMakroAction, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps

Children:

7294dc

Parents:

137845

git-author:

Frederik Heber <heber@…> (03/23/17 03:36:28)

git-committer:

Frederik Heber <frederik.heber@…> (06/21/17 21:15:15)

Message:

FIX: World::setTime() now correctly copies the current state to the next time step.

• TESTS: Setting parts of DipoleAngularCorrelation, -PeriodicBoundaries, and VerletIntegration to XFAIL as we need to fix atomic trajectories.

File:

• src/World.cpp (modified) (3 diffs)

src/World.cpp

@@ -234 +234 @@
 }
 
-void copyBondgraph(const unsigned int _srcstep, const unsigned int _deststep)
+static void copyBondgraph(const unsigned int _srcstep, const unsigned int _deststep)
 {
   // gather all bonds from _srcstep
@@ -259 +259 @@
 }
 
+static void copyAtoms(const unsigned int _srcstep, const unsigned int _deststep)
+{
+  for (World::AtomIterator iter = World::getInstance().getAtomIter();
+      iter != World::getInstance().atomEnd(); ++iter) {
+    atom * const Walker = *iter;
+    Walker->UpdateStep(_deststep);
+    Walker->setPositionAtStep(_deststep, Walker->getPositionAtStep(_srcstep));
+    Walker->setAtomicVelocityAtStep(_deststep, Walker->getAtomicVelocityAtStep(_srcstep));
+    Walker->setAtomicForceAtStep(_deststep, Walker->getAtomicForceAtStep(_srcstep));
+  }
+}
+
 void World::setTime(const unsigned int _step)
 {
@@ -264 +276 @@
     const unsigned int oldstep = WorldTime::getTime();
 
+    copyAtoms(oldstep, _step);
     // 1. copy bond graph (such not each addBond causes GUI update)
     if (!areBondsPresent(_step)) {