Changeset 5a289c for src/Actions/MoleculeAction/ForceAnnealingAction.cpp

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/Actions/MoleculeAction/ForceAnnealingAction.cpp (modified) (2 diffs)

src/Actions/MoleculeAction/ForceAnnealingAction.cpp

@@ -94 +94 @@
       params.DampingFactor.get());
   size_t CurrentStep = WorldTime::getInstance().getTime();
+  if (CurrentStep == 0) {
+    ELOG(1, "WorldTime must be at least at step 1 already, use step-world-time if necessary.");
+    return Action::failure;
+  }
 
-  // parse forces into current step
+  // parse forces into last step (assuming we stepped on already)
   if (!params.forcesfile.get().string().empty()) {
     LOG(1, "Parsing forces file.");
-    if (!optimizer.parseForcesFile(params.forcesfile.get().string().c_str(), CurrentStep))
+    if (!optimizer.parseForcesFile(params.forcesfile.get().string().c_str(), CurrentStep-1))
       LOG(2, "File " << params.forcesfile.get() << " not found.");
     else
@@ -104 +108 @@
   }
 
-  // copy current time step to new one and and proceed on this one
-  {
-    for (World::AtomSelectionIterator iter = World::getInstance().beginAtomSelection();
-        iter != World::getInstance().endAtomSelection();
-        ++iter) {
-      atom * const Walker = iter->second;
-      Walker->setPositionAtStep(CurrentStep+1,
-          Walker->getPositionAtStep(CurrentStep));
-      // force have already been calculated, hence copy them
-      Walker->setAtomicVelocityAtStep(CurrentStep+1,
-          Walker->getAtomicVelocityAtStep(CurrentStep));
-      Walker->setAtomicForceAtStep(CurrentStep+1,
-          Walker->getAtomicForceAtStep(CurrentStep));
-    }
-    // increment to next time step: re-creates bond graph
-    ++CurrentStep;
-    World::getInstance().setTime(CurrentStep);
-  }
-
   // perform optimization step
   LOG(1, "Structural optimization.");
-  optimizer(CurrentStep, 1, params.UseBondGraph.get());
+  optimizer(CurrentStep-1, 1, params.UseBondGraph.get());
   STATUS("Successfully optimized structure by one step.");