Changeset 8ddd07 for src/Dynamics

Timestamp:

Apr 10, 2018, 6:43:11 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:

ecfcf6

Parents:

0477b0

git-author:

Frederik Heber <frederik.heber@…> (06/27/17 21:02:47)

git-committer:

Frederik Heber <frederik.heber@…> (04/10/18 06:43:11)

Message:

Sorting given selected atoms by ids in ForceAnnealing.

File:

• src/Dynamics/AtomicForceManipulator.hpp (modified) (1 diff)

src/Dynamics/AtomicForceManipulator.hpp

@@ -82 +82 @@
     Vector tempVector;
     size_t i=0;
+
     for(typename AtomSetMixin<T>::iterator iter = atoms.begin(); iter != atoms.end(); ++iter,++i) {
       for(size_t d=0;d<NDIM;d++) {
         tempVector[d] = Force.Matrix[0][i][d+offset]*(IsAngstroem ? AtomicLengthToAngstroem : 1.);
       }
+      LOG(3, "DEBUG: Adding force vector " << tempVector << " to atom " << **iter);
+      ASSERT( ((*iter)->getId()+1) == Force.Matrix[0][i][0],
+          "AtomicForceManipulator::addForceMatrixToAtomicForce() - mismatch in ids "
+          +toString(((*iter)->getId()+1))+" and file "+toString(Force.Matrix[0][i][0])+".");
       tempVector += (*iter)->getAtomicForceAtStep(TimeStep);
       (*iter)->setAtomicForceAtStep(TimeStep, tempVector);