Changeset 8c01ce for molecuilder/src/molecule_dynamics.cpp

Timestamp:

May 8, 2010, 10:05:35 AM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

abde75

Parents:

1775d3 (diff), 25e17e9 (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the (diff) links above to see all the changes relative to each parent.

Message:

Merge commit 'jupiter/StructureRefactoring' into StructureRefactoring

File:

• molecuilder/src/molecule_dynamics.cpp (modified) (4 diffs)

molecuilder/src/molecule_dynamics.cpp

@@ -48 +48 @@
     // check whether either is zero()
     if ((Norm1 < MYEPSILON) && (Norm2 < MYEPSILON)) {
-      tmp = Walker->Trajectory.R.at(Params.startstep).Distance(Runner->Trajectory.R.at(Params.startstep));
+      tmp = Walker->Trajectory.R.at(Params.startstep).distance(Runner->Trajectory.R.at(Params.startstep));
     } else if (Norm1 < MYEPSILON) {
       Sprinter = Params.PermutationMap[Walker->nr];   // find first target point
@@ -66 +66 @@
   //        Log() << Verbose(0) << " and ";
   //        Log() << Verbose(0) << trajectory2;
-      tmp = Walker->Trajectory.R.at(Params.startstep).Distance(Runner->Trajectory.R.at(Params.startstep));
+      tmp = Walker->Trajectory.R.at(Params.startstep).distance(Runner->Trajectory.R.at(Params.startstep));
   //        Log() << Verbose(0) << " with distance " << tmp << "." << endl;
     } else { // determine distance by finding minimum distance
@@ -166 +166 @@
     // first term: distance to target
     Runner = Params.PermutationMap[Walker->nr];   // find target point
-    tmp = (Walker->Trajectory.R.at(Params.startstep).Distance(Runner->Trajectory.R.at(Params.endstep)));
+    tmp = (Walker->Trajectory.R.at(Params.startstep).distance(Runner->Trajectory.R.at(Params.endstep)));
     tmp *= Params.IsAngstroem ? 1. : 1./AtomicLengthToAngstroem;
     result += Params.PenaltyConstants[0] * tmp;
@@ -225 +225 @@
     while(Runner->next != mol->end) {
       Runner = Runner->next;
-      Params.DistanceList[Walker->nr]->insert( DistancePair(Walker->Trajectory.R.at(Params.startstep).Distance(Runner->Trajectory.R.at(Params.endstep)), Runner) );
+      Params.DistanceList[Walker->nr]->insert( DistancePair(Walker->Trajectory.R.at(Params.startstep).distance(Runner->Trajectory.R.at(Params.endstep)), Runner) );
     }
   }