Changeset 71910a for molecuilder/src/molecule_fragmentation.cpp

Timestamp:

Apr 7, 2010, 3:45:38 PM (16 years ago)

Author:

Tillmann Crueger <crueger@…>

Children:

0f55b2

Parents:

770138

Message:

Made data internal data-structure of vector class private

• Replaced occurences of access to internals with operator
• moved Vector-class into LinAlg-Module
• Reworked Vector to allow clean modularization
• Added Plane class to describe arbitrary planes in 3d space

File:

• molecuilder/src/molecule_fragmentation.cpp (modified) (3 diffs)

molecuilder/src/molecule_fragmentation.cpp

@@ -1669 +1669 @@
     // remove bonds that are beyond bonddistance
     for(int i=NDIM;i--;)
-      Translationvector.x[i] = 0.;
+      Translationvector[i] = 0.;
     // scan all bonds
     Binder = first;
@@ -1676 +1676 @@
       Binder = Binder->next;
       for (int i=NDIM;i--;) {
-        tmp = fabs(Binder->leftatom->x.x[i] - Binder->rightatom->x.x[i]);
+        tmp = fabs(Binder->leftatom->x[i] - Binder->rightatom->x[i]);
         //Log() << Verbose(3) << "Checking " << i << "th distance of " << *Binder->leftatom << " to " << *Binder->rightatom << ": " << tmp << "." << endl;
         if (tmp > BondDistance) {
@@ -1690 +1690 @@
       // create translation vector from their periodically modified distance
       for (int i=NDIM;i--;) {
-        tmp = Binder->leftatom->x.x[i] - Binder->rightatom->x.x[i];
+        tmp = Binder->leftatom->x[i] - Binder->rightatom->x[i];
         if (fabs(tmp) > BondDistance)
-          Translationvector.x[i] = (tmp < 0) ? +1. : -1.;
+          Translationvector[i] = (tmp < 0) ? +1. : -1.;
       }
       Translationvector.MatrixMultiplication(matrix);
       //Log() << Verbose(3) << "Translation vector is ";
-      Translationvector.Output();
-      Log() << Verbose(0) << endl;
+      Log() << Verbose(0) << Translationvector <<  endl;
       // apply to all atoms of first component via BFS
       for (int i=AtomCount;i--;)