Changeset 5a289c for src/Dynamics

Timestamp:

Nov 7, 2017, 7:34:54 AM (7 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

ForceAnnealing_with_BondGraph_continued_betteresults

Children:

0f9726

Parents:

645bed

git-author:

Frederik Heber <frederik.heber@…> (09/11/17 17:03:27)

git-committer:

Frederik Heber <frederik.heber@…> (11/07/17 07:34:54)

Message:

Readded step-world-time to StructuralOptimization.

• adapted ForceAnnealing and its Action accordingly, i.e. they receive the old time step as the current step.
• TESTFIX: needed to add "--step-world-time 1" to ForceAnnealing regression test, results then remained exactly the same.

File:

• src/Dynamics/ForceAnnealing.hpp (modified) (4 diffs)

src/Dynamics/ForceAnnealing.hpp

@@ -139 +139 @@
         iter != AtomicForceManipulator<T>::atoms.end(); ++iter) {
       // atom's force vector gives steepest descent direction
-      const Vector oldPosition = (*iter)->getPositionAtStep(CurrentTimeStep-2 >= 0 ? CurrentTimeStep - 2 : 0);
-      const Vector currentPosition = (*iter)->getPosition();
-      const Vector oldGradient = (*iter)->getAtomicForceAtStep(CurrentTimeStep-2 >= 0 ? CurrentTimeStep - 2 : 0);
-      const Vector currentGradient = (*iter)->getAtomicForce();
+      const Vector oldPosition = (*iter)->getPositionAtStep(CurrentTimeStep-1 >= 0 ? CurrentTimeStep - 1 : 0);
+      const Vector currentPosition = (*iter)->getPositionAtStep(CurrentTimeStep);
+      const Vector oldGradient = (*iter)->getAtomicForceAtStep(CurrentTimeStep-1 >= 0 ? CurrentTimeStep - 1 : 0);
+      const Vector currentGradient = (*iter)->getAtomicForceAtStep(CurrentTimeStep);
       LOG(4, "DEBUG: oldPosition for atom " << **iter << " is " << oldPosition);
       LOG(4, "DEBUG: currentPosition for atom " << **iter << " is " << currentPosition);
@@ -197 +197 @@
    *
    *
-   * \param CurrentTimeStep current time step (i.e. \f$ t + \Delta t \f$ in the sense of the velocity verlet)
+   * \param CurrentTimeStep current time step (i.e. t where \f$ t + \Delta t \f$ is in the sense of the velocity verlet)
    * \param offset offset in matrix file to the first force component
    * \param maxComponents to be filled with maximum force component over all atoms
@@ -226 +226 @@
         iter != AtomicForceManipulator<T>::atoms.end(); ++iter) {
       // atom's force vector gives steepest descent direction
-      const Vector oldPosition = (*iter)->getPositionAtStep(CurrentTimeStep-2 >= 0 ? CurrentTimeStep - 2 : 0);
-      const Vector currentPosition = (*iter)->getPosition();
-      const Vector oldGradient = (*iter)->getAtomicForceAtStep(CurrentTimeStep-2 >= 0 ? CurrentTimeStep - 2 : 0);
-      const Vector currentGradient = (*iter)->getAtomicForce();
+      const Vector oldPosition = (*iter)->getPositionAtStep(CurrentTimeStep-1 >= 0 ? CurrentTimeStep - 1 : 0);
+      const Vector currentPosition = (*iter)->getPositionAtStep(CurrentTimeStep);
+      const Vector oldGradient = (*iter)->getAtomicForceAtStep(CurrentTimeStep-1 >= 0 ? CurrentTimeStep - 1 : 0);
+      const Vector currentGradient = (*iter)->getAtomicForceAtStep(CurrentTimeStep);
       LOG(4, "DEBUG: Force for atom " << **iter << " is " << currentGradient);
 
@@ -269 +269 @@
         const bond &current_bond = *(*bonditer);
         LOG(2, "DEBUG: Looking at bond " << current_bond);
-        Vector BondVector = (*iter)->getPosition();
+        Vector BondVector = (*iter)->getPositionAtStep(CurrentTimeStep);
         BondVector -= ((*iter)->getId() == current_bond.rightatom->getId())
-            ? current_bond.rightatom->getPosition() : current_bond.leftatom->getPosition();
+            ? current_bond.rightatom->getPositionAtStep(CurrentTimeStep) : current_bond.leftatom->getPositionAtStep(CurrentTimeStep);
         BondVector.Normalize();
         if (BondVector.ScalarProduct(currentGradient) < 0) {