[ViewVC] Diff of: OpenMD/trunk/src/brains/SimInfo.cpp

Comparing trunk/src/brains/SimInfo.cpp (file contents):
Revision 523 by chrisfen, Thu May 5 14:47:35 2005 UTC vs.
Revision 557 by chuckv, Tue May 31 22:31:54 2005 UTC

+    return o;
-+
-+
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+   /*
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+   Returns center of mass and center of mass velocity in one function call.
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+   */
-+
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+   void SimInfo::getComAll(Vector3d &com, Vector3d &comVel){
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+      SimInfo::MoleculeIterator i;
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+      Molecule* mol;
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-+
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+      double totalMass = 0.0;
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-+
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+      for (mol = beginMolecule(i); mol != NULL; mol = nextMolecule(i)) {
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+         double mass = mol->getMass();
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+         totalMass += mass;
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+         com += mass * mol->getCom();
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+         comVel += mass * mol->getComVel();
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+      }
-+
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+#ifdef IS_MPI
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+      double tmpMass = totalMass;
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+      Vector3d tmpCom(com);
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+      Vector3d tmpComVel(comVel);
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+      MPI_Allreduce(&tmpMass,&totalMass,1,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
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+      MPI_Allreduce(tmpCom.getArrayPointer(), com.getArrayPointer(),3,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
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+      MPI_Allreduce(tmpComVel.getArrayPointer(), comVel.getArrayPointer(),3,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
-+
+#endif
-+
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+      com /= totalMass;
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+      comVel /= totalMass;
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+   }
-+
-+
+   /*
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+   Return intertia tensor for entire system and angular momentum Vector.
-+
-+
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+       [  Ixx -Ixy  -Ixz ]
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+  J =| -Iyx  Iyy  -Iyz |
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+       [ -Izx -Iyz   Izz ]
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+    */
-+
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+   void SimInfo::getInertiaTensor(Mat3x3d &inertiaTensor, Vector3d &angularMomentum){
-+
-+
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+      double xx = 0.0;
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+      double yy = 0.0;
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+      double zz = 0.0;
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+      double xy = 0.0;
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+      double xz = 0.0;
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+      double yz = 0.0;
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+      Vector3d com(0.0);
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+      Vector3d comVel(0.0);
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+      getComAll(com, comVel);
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+      SimInfo::MoleculeIterator i;
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+      Molecule* mol;
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+      Vector3d thisq(0.0);
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+      Vector3d thisv(0.0);
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+      double thisMass = 0.0;
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-+
-+
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+      for (mol = beginMolecule(i); mol != NULL; mol = nextMolecule(i)) {
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+         thisq = mol->getCom()-com;
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+         thisv = mol->getComVel()-comVel;
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+         thisMass = mol->getMass();
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+         // Compute moment of intertia coefficients.
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+         xx += thisq[0]*thisq[0]*thisMass;
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+         yy += thisq[1]*thisq[1]*thisMass;
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+         zz += thisq[2]*thisq[2]*thisMass;
-+
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+         // compute products of intertia
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+         xy += thisq[0]*thisq[1]*thisMass;
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+         xz += thisq[0]*thisq[2]*thisMass;
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+         yz += thisq[1]*thisq[2]*thisMass;
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+         angularMomentum += cross( thisq, thisv ) * thisMass;
-+
-+
+      }
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-+
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+      inertiaTensor(0,0) = yy + zz;
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+      inertiaTensor(0,1) = -xy;
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+      inertiaTensor(0,2) = -xz;
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+      inertiaTensor(1,0) = -xy;
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+      inertiaTensor(1,1) = xx + zz;
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+      inertiaTensor(1,2) = -yz;
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+      inertiaTensor(2,0) = -xz;
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+      inertiaTensor(2,1) = -yz;
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+      inertiaTensor(2,2) = xx + yy;
-+
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+#ifdef IS_MPI
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+      Mat3x3d tmpI(inertiaTensor);
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+      Vector3d tmpAngMom;
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+      MPI_Allreduce(tmpI.getArrayPointer(), inertiaTensor.getArrayPointer(),9,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
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+      MPI_Allreduce(tmpAngMom.getArrayPointer(), angularMomentum.getArrayPointer(),3,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
-+
+#endif
-+
-+
+      return;
-+
+   }
-+
+   //Returns the angular momentum of the system
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+   Vector3d SimInfo::getAngularMomentum(){
-+
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+      Vector3d com(0.0);
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+      Vector3d comVel(0.0);
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+      Vector3d angularMomentum(0.0);
-+
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+      getComAll(com,comVel);
-+
-+
+      SimInfo::MoleculeIterator i;
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+      Molecule* mol;
-+
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+      Vector3d thisr(0.0);
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+      Vector3d thisp(0.0);
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+      double thisMass;
-+
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+      for (mol = beginMolecule(i); mol != NULL; mol = nextMolecule(i)) {
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+        thisMass = mol->getMass();
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+        thisr = mol->getCom()-com;
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+        thisp = (mol->getComVel()-comVel)*thisMass;
-+
-+
+        angularMomentum += cross( thisr, thisp );
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-+
+      }
-+
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+#ifdef IS_MPI
-+
+      Vector3d tmpAngMom;
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+      MPI_Allreduce(tmpAngMom.getArrayPointer(), angularMomentum.getArrayPointer(),3,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
-+
+#endif
-+
-+
+      return angularMomentum;
-+
+   }
-+
-+
+}//end namespace oopse

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Comparing trunk/src/brains/SimInfo.cpp (file contents): Revision 523 by chrisfen, Thu May 5 14:47:35 2005 UTC vs. Revision 557 by chuckv, Tue May 31 22:31:54 2005 UTC

Diff Legend

Comparing trunk/src/brains/SimInfo.cpp (file contents):
Revision 523 by chrisfen, Thu May 5 14:47:35 2005 UTC vs.
Revision 557 by chuckv, Tue May 31 22:31:54 2005 UTC