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

Comparing trunk/OOPSE/libmdtools/Molecule.cpp (file contents):
Revision 449 by mmeineke, Thu Apr 3 20:57:56 2003 UTC vs.
Revision 607 by gezelter, Tue Jul 15 14:28:54 2003 UTC

+  COM[1] /= mtot;
+  COM[2] /= mtot;
-–
+  return COM;
-+
-+
+double Molecule::getCOMvel( double COMvel[3] ) {
-+
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+  double mass, mtot;
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+  double aVel[3];
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+  int i, j;
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-+
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+  for (j=0; j<3; j++)
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+    COMvel[j] = 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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+      myAtoms[i]->getVel(aVel);
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+      for (j=0; j<3; j++)
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+        COMvel[j] += aVel[j]*mass;
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+    }
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+  }
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+  for (j=0; j<3; j++)
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+    COMvel[j] /= mtot;
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+  return mtot;
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-+
+}

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