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

Comparing trunk/OOPSE/libmdtools/Molecule.cpp (file contents):
Revision 428 by mmeineke, Thu Mar 27 21:07:14 2003 UTC vs.
Revision 829 by gezelter, Tue Oct 28 16:03:37 2003 UTC

-<
+#include <cstdlib>
->
+#include <stdlib.h>
+#include "Molecule.hpp"
-+
+#include "simError.h"
+  return myPot;
-+
-+
+void Molecule::printMe( void ){
-+
-+
+  int i;
-+
-+
+  for(i=0; i<nBonds; i++){
-+
+    myBonds[i]->printMe();
-+
+  }
-+
-+
+  for(i=0; i<nBends; i++){
-+
+    myBends[i]->printMe();
-+
+  }
-+
-+
+  for(i=0; i<nTorsions; i++){
-+
+    myTorsions[i]->printMe();
-+
+  }
-+
+}
-+
-+
+void Molecule::moveCOM(double delta[3]){
-+
+  double aPos[3];
-+
+  int i, j;
-+
-+
+  for(i=0; i<nAtoms; i++) {
-+
+    if(myAtoms[i] != NULL ) {
-+
-+
+      myAtoms[i]->getPos( aPos );
-+
-+
+      for (j=0; j< 3; j++)
-+
+        aPos[j] += delta[j];
-+
-+
+      myAtoms[i]->setPos( aPos );
-+
+    }
-+
+  }
-+
+}
-+
-+
+void Molecule::getCOM( double COM[3] ) {
-+
-+
+  double mass, mtot;
-+
+  double aPos[3];
-+
+  int i, j;
-+
-+
+  for (j=0; j<3; j++)
-+
+    COM[j] = 0.0;
-+
-+
+  mtot   = 0.0;
-+
-+
+  for (i=0; i < nAtoms; i++) {
-+
+    if (myAtoms[i] != NULL) {
-+
-+
+      mass = myAtoms[i]->getMass();
-+
+      mtot   += mass;
-+
-+
+      myAtoms[i]->getPos( aPos );
-+
-+
+      for( j = 0; j < 3; j++)
-+
+        COM[j] += aPos[j] * mass;
-+
-+
+    }
-+
+  }
-+
-+
+  for (j = 0; j < 3; j++)
-+
+    COM[j] /= mtot;
-+
+}
-+
-+
+double Molecule::getCOMvel( double COMvel[3] ) {
-+
-+
+  double mass, mtot;
-+
+  double aVel[3];
-+
+  int i, j;
-+
-+
-+
+  for (j=0; j<3; j++)
-+
+    COMvel[j] = 0.0;
-+
-+
+  mtot   = 0.0;
-+
-+
+  for (i=0; i < nAtoms; i++) {
-+
+    if (myAtoms[i] != NULL) {
-+
-+
+      mass = myAtoms[i]->getMass();
-+
+      mtot   += mass;
-+
-+
+      myAtoms[i]->getVel(aVel);
-+
-+
+      for (j=0; j<3; j++)
-+
+        COMvel[j] += aVel[j]*mass;
-+
-+
+    }
-+
+  }
-+
-+
+  for (j=0; j<3; j++)
-+
+    COMvel[j] /= mtot;
-+
-+
+  return mtot;
-+
-+
+}
-+
-+
+double Molecule::getTotalMass()
-+
+{
-+
+  int natoms;
-+
+  Atom** atoms;
-+
+  double totalMass;
-+
-+
+  natoms = getNAtoms();
-+
+  atoms = getMyAtoms();
-+
+  totalMass = 0;
-+
+  for(int i =0; i < natoms; i++){
-+
+    totalMass += atoms[i]->getMass();
-+
+  }
-+
-+
+  return totalMass;
-+
+}

Diff Legend

-–
+Removed lines
-+
+Added lines
-<
+Changed lines
->
+Changed lines

Comparing trunk/OOPSE/libmdtools/Molecule.cpp (file contents): Revision 428 by mmeineke, Thu Mar 27 21:07:14 2003 UTC vs. Revision 829 by gezelter, Tue Oct 28 16:03:37 2003 UTC

Diff Legend

Comparing trunk/OOPSE/libmdtools/Molecule.cpp (file contents):
Revision 428 by mmeineke, Thu Mar 27 21:07:14 2003 UTC vs.
Revision 829 by gezelter, Tue Oct 28 16:03:37 2003 UTC