Changeset 12f16c for src/Actions

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:

efd020

Parents:

2bb3be

git-author:

Frederik Heber <frederik.heber@…> (08/02/17 21:22:15)

git-committer:

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

Message:

ForceAnnealing first parses forces, then copies step and finally optimizes.

File:

• src/Actions/MoleculeAction/ForceAnnealingAction.cpp (modified) (3 diffs)

src/Actions/MoleculeAction/ForceAnnealingAction.cpp

@@ -85 +85 @@
   }
 
-  size_t CurrentStep = WorldTime::getInstance().getTime();
-  {
-    // 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));
-      if (!params.forcesfile.get().string().empty()) {
-        // don't use forces or velocities from old step
-        Walker->setAtomicVelocityAtStep(CurrentStep+1, zeroVec);
-        Walker->setAtomicForceAtStep(CurrentStep+1, zeroVec);
-      } else {
-        // 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);
-  }
+  // instantiate optimizer
   ForceAnnealing<std::vector<atom *> > optimizer(
       set,
@@ -117 +93 @@
       params.MaxDistance.get(),
       params.DampingFactor.get());
-  // parse forces into next step
+  size_t CurrentStep = WorldTime::getInstance().getTime();
+
+  // parse forces into current step
   if (!params.forcesfile.get().string().empty()) {
     LOG(1, "Parsing forces file.");
@@ -126 +104 @@
   }
 
+  // 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());
   STATUS("Successfully optimized structure by one step.");
-
-//  // increment to next time step
-//  World::getInstance().setTime(CurrentStep+1);
 
   std::vector<AtomicInfo> RedoInfo;