Changeset 8c6b68 for src/Atom/atom_atominfo.cpp

Timestamp:

Apr 10, 2018, 6:43:12 AM (7 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

AutomationFragmentation_failures, Candidate_v1.6.1, ChemicalSpaceEvaluator, Enhanced_StructuralOptimization_continued, Exclude_Hydrogens_annealWithBondGraph, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_contraction-expansion, Gui_displays_atomic_force_velocity, PythonUI_with_named_parameters, StoppableMakroAction, TremoloParser_IncreasedPrecision

Children:

6145577

Parents:

efd020

git-author:

Frederik Heber <frederik.heber@…> (08/03/17 10:46:48)

git-committer:

Frederik Heber <frederik.heber@…> (04/10/18 06:43:12)

Message:

atom::removeStep() extended to removing interval of steps.

• AtomInfo::removeTrajectorySteps() and BondedParticle::removeTrajectorySteps() changed and all calls adapted.

File:

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

src/Atom/atom_atominfo.cpp

@@ -101 +101 @@
 }
 
-void AtomInfo::removeTrajectoryStep(const unsigned int _step)
+void AtomInfo::eraseInTrajctory(
+    VectorTrajectory_t &_trajectory,
+    const unsigned int _firststep, const unsigned int _laststep)
+{
+  const VectorTrajectory_t::iterator firstiter = _trajectory.lower_bound(_firststep);
+  const VectorTrajectory_t::iterator lastiter = _trajectory.upper_bound(_laststep);
+  _trajectory.erase(firstiter, lastiter);
+}
+
+void AtomInfo::removeTrajectorySteps(const unsigned int _firststep, const unsigned int _laststep)
 {
   NOTIFY(TrajectoryChanged);
-  AtomicPosition.erase(_step);
-  AtomicVelocity.erase(_step);
-  AtomicForce.erase(_step);
-  LOG(5,"AtomInfo::removeTrajectoryStep() called, size is ("
+  eraseInTrajctory(AtomicPosition, _firststep, _laststep);
+  eraseInTrajctory(AtomicVelocity, _firststep, _laststep);
+  eraseInTrajctory(AtomicForce, _firststep, _laststep);
+  LOG(5,"AtomInfo::removeTrajectorySteps() called, size is ("
       << AtomicPosition.size() << ","
       << AtomicVelocity.size() << ","