Changeset 4a434c for molecuilder/src/molecules.cpp

Timestamp:

Sep 11, 2008, 1:28:25 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

1bd619, bb28e0

Parents:

9070650

git-author:

Frederik Heber <heber@…> (09/11/08 13:04:01)

git-committer:

Frederik Heber <heber@…> (09/11/08 13:28:25)

Message:

molecule::MinimiseConstrainedPotential(): Extension of search and bugfix

We set the DistanceIterator to the begin() of DistanceList if we have reached the end, i.e. start anew for searching possible candidates.
Trajectories were not written correctly, due to wrong if condition (step> MDSteps) instead of (steps < MaxStep)

File:

• molecuilder/src/molecules.cpp (modified) (2 diffs)

molecuilder/src/molecules.cpp

@@ -1302 +1302 @@
         DistanceIterators[Walker->nr] = StepList[Walker->nr];  
         if (DistanceIterators[Walker->nr] == DistanceList[Walker->nr]->end()) {// stop, before we run through the list and still on
+          DistanceIterators[Walker->nr] == DistanceList[Walker->nr]->begin();
           break;
         }
@@ -1450 +1451 @@
         // add to Trajectories
         //*out << Verbose(3) << step << ">=" << MDSteps-1 << endl;
-        //if (step >= MDSteps-1) {
+        if (step < MaxSteps) {
           Trajectories[Walker].R.at(step).x[n] = Trajectories[Walker].R.at(startstep).x[n] + (Trajectories[PermutationMap[Walker->nr]].R.at(endstep).x[n] - Trajectories[Walker].R.at(startstep).x[n])*((double)step/(double)MaxSteps);
           Trajectories[Walker].U.at(step).x[n] = 0.;
           Trajectories[Walker].F.at(step).x[n] = 0.;
-        //}
+        }
       }
     }