[ViewVC] Diff of: group/trunk/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 483 by gezelter, Wed Apr 9 04:06:43 2003 UTC

+  COM[1] /= mtot;
+  COM[2] /= mtot;
-–
+  return COM;
-+
-+
+double Molecule::getCOMvel( double COMvel[3] ) {
-+
-+
+  double mass, mtot;
-+
+  int i;
-+
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+  COMvel[0] = 0.0;
-+
+  COMvel[1] = 0.0;
-+
+  COMvel[2] = 0.0;
-+
+  mtot   = 0.0;
-+
-+
+  for (i=0; i < nAtoms; i++) {
-+
+    if (myAtoms[i] != NULL) {
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+      mass = myAtoms[i]->getMass();
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+      mtot   += mass;
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+      COMvel[0] += myAtoms[i]->get_vx() * mass;
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+      COMvel[1] += myAtoms[i]->get_vy() * mass;
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+      COMvel[2] += myAtoms[i]->get_vz() * mass;
-+
-+
+    }
-+
+  }
-+
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+  COMvel[0] /= mtot;
-+
+  COMvel[1] /= mtot;
-+
+  COMvel[2] /= mtot;
-+
-+
+  return mtot;
-+
-+
+}
-+
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+void Molecule::atomicRollCall(int* molMembership) {
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+  int i, which;
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-+
+  for (i=0; i < nAtoms; i++) {
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+    if (myAtoms[i] != NULL) {
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+      which = myAtoms[i]->getIndex();
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+      molMembership[which] = myIndex;
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+    }
-+
+  }
-+
+}

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