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

Comparing trunk/OOPSE/libmdtools/Molecule.cpp (file contents):
Revision 435 by mmeineke, Fri Mar 28 19:33:37 2003 UTC vs.
Revision 450 by mmeineke, Thu Apr 3 21:12:51 2003 UTC

+#include "Molecule.hpp"
-+
+#include "simError.h"
+    myTorsions[i]->printMe();
-+
-+
+void Molecule::moveCOM(double delta[3]){
-+
+  double x, y, z;
-+
+  int i;
-+
-+
+  for(i=0; i<nAtoms; i++) {
-+
+    if(myAtoms[i] != NULL ) {
-+
-+
+      x = myAtoms[i]->getX() + delta[0];
-+
+      y = myAtoms[i]->getY() + delta[1];
-+
+      z = myAtoms[i]->getZ() + delta[2];
-+
-+
+      myAtoms[i]->setX(x);
-+
+      myAtoms[i]->setY(y);
-+
+      myAtoms[i]->setZ(z);
-+
+    }
-+
+  }
-+
+}
-+
-+
+void Molecule::getCOM( double COM[3] ) {
-+
-+
+  double mass, mtot;
-+
+  int i;
-+
-+
+  COM[0] = 0.0;
-+
+  COM[1] = 0.0;
-+
+  COM[2] = 0.0;
-+
+  mtot   = 0.0;
-+
-+
+  for (i=0; i < nAtoms; i++) {
-+
+    if (myAtoms[i] != NULL) {
-+
-+
+      mass = myAtoms[i]->getMass();
-+
+      mtot   += mass;
-+
+      COM[0] += myAtoms[i]->getX() * mass;
-+
+      COM[1] += myAtoms[i]->getY() * mass;
-+
+      COM[2] += myAtoms[i]->getZ() * mass;
-+
-+
+    }
-+
+  }
-+
-+
+  COM[0] /= mtot;
-+
+  COM[1] /= mtot;
-+
+  COM[2] /= mtot;
-+
-+
+}

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