Changeset e7ea64 for molecuilder/src/molecule.cpp

Timestamp:

Apr 15, 2010, 10:54:26 AM (16 years ago)

Author:

Tillmann Crueger <crueger@…>

Children:

32842d8

Parents:

1f591b

Message:

Changed implementation of Vector to forward operations to contained objects

File:

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

molecuilder/src/molecule.cpp

@@ -239 +239 @@
     matrix = ReturnFullMatrixforSymmetric(cell_size);
     Orthovector1.MatrixMultiplication(matrix);
-    InBondvector.SubtractVector(Orthovector1); // subtract just the additional translation
+    InBondvector -= Orthovector1; // subtract just the additional translation
     Free(&matrix);
     bondlength = InBondvector.Norm();
@@ -272 +272 @@
         FirstOtherAtom->father = NULL;  // if we replace hydrogen, we mark it as our father, otherwise we are just an added hydrogen with no father
       }
-      InBondvector.Scale(&BondRescale);   // rescale the distance vector to Hydrogen bond length
+      InBondvector *= BondRescale;   // rescale the distance vector to Hydrogen bond length
       FirstOtherAtom->x = TopOrigin->x; // set coordination to origin ...
       FirstOtherAtom->x = InBondvector;  // ... and add distance vector to replacement atom
@@ -356 +356 @@
         SecondOtherAtom->x[i] = InBondvector[i] * cos(bondangle) + Orthovector1[i] * (-sin(bondangle));
       }
-      FirstOtherAtom->x.Scale(&BondRescale);  // rescale by correct BondDistance
-      SecondOtherAtom->x.Scale(&BondRescale);
+      FirstOtherAtom->x *= BondRescale;  // rescale by correct BondDistance
+      SecondOtherAtom->x *= BondRescale;
       //Log() << Verbose(3) << "ReScaleCheck: " << FirstOtherAtom->x.Norm() << " and " << SecondOtherAtom->x.Norm() << "." << endl;
       for(int i=NDIM;i--;) { // and make relative to origin atom