[ViewVC] Diff of: group/branches/no-template-branch/OOPSE/libmdtools/Molecule.cpp

Comparing trunk/OOPSE/libmdtools/Molecule.cpp (file contents):
Revision 445 by chuckv, Mon Mar 31 21:50:59 2003 UTC vs.
Revision 446 by gezelter, Thu Apr 3 20:19:50 2003 UTC

+    myTorsions[i]->printMe();
-+
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+void Molecule::moveCOM(double* delta){
-+
+  double x, y, z;
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+  int i;
-+
-+
+  for(i=0; i<nAtoms; i++) {
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+    if(myAtoms[i] != NULL ) {
-+
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+      x = myAtoms[i]->getX() + delta[0];
-+
+      y = myAtoms[i]->getY() + delta[1];
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+      z = myAtoms[i]->getZ() + delta[2];
-+
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+      myAtoms[i]->setX(x);
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+      myAtoms[i]->setY(y);
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+      myAtoms[i]->setZ(z);
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+    }
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+  }
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+}
-+
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+double* Molecule::getCOM() {
-+
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+  double mass, mtot;
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+  int i;
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+  COM[0] = 0.0;
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+  COM[1] = 0.0;
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+  COM[2] = 0.0;
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+  mtot   = 0.0;
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+  for (i=0; i < nAtoms; i++) {
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+    if (myAtoms[i] != NULL) {
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+      mass = myAtoms[i]->getMass();
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+      mtot   += mass;
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+      COM[0] += myAtoms[i]->getX() * mass;
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+      COM[1] += myAtoms[i]->getY() * mass;
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+      COM[2] += myAtoms[i]->getZ() * mass;
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+    }
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+  }
-+
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+  COM[0] /= mtot;
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+  COM[1] /= mtot;
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+  COM[2] /= mtot;
-+
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+  return COM;
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+}

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