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

Comparing trunk/src/brains/SimInfo.cpp (file contents):
Revision 507 by gezelter, Fri Apr 15 22:04:00 2005 UTC vs.
Revision 557 by chuckv, Tue May 31 22:31:54 2005 UTC

+    int useDipole = 0;
+    int useGayBerne = 0;
+    int useSticky = 0;
-+
+    int useStickyPower = 0;
+    int useShape = 0;
+    int useFLARB = 0; //it is not in AtomType yet
+    int useDirectionalAtom = 0;
+      useDipole |= (*i)->isDipole();
+      useGayBerne |= (*i)->isGayBerne();
+      useSticky |= (*i)->isSticky();
-+
+      useStickyPower |= (*i)->isStickyPower();
+      useShape |= (*i)->isShape();
-<
+    if (useSticky || useDipole || useGayBerne || useShape) {
->
+    if (useSticky || useStickyPower || useDipole || useGayBerne || useShape) {
+      useDirectionalAtom = 1;
+    temp = useSticky;
+    MPI_Allreduce(&temp, &useSticky, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
-+
+    temp = useStickyPower;
-+
+    MPI_Allreduce(&temp, &useStickyPower, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
-+
+    temp = useGayBerne;
+    MPI_Allreduce(&temp, &useGayBerne, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
+    fInfo_.SIM_uses_Charges = useCharge;
+    fInfo_.SIM_uses_Dipoles = useDipole;
+    fInfo_.SIM_uses_Sticky = useSticky;
-+
+    fInfo_.SIM_uses_StickyPower = useStickyPower;
+    fInfo_.SIM_uses_GayBerne = useGayBerne;
+    fInfo_.SIM_uses_EAM = useEAM;
+    fInfo_.SIM_uses_Shapes = useShape;
+    return o;
-+
-+
-+
+   /*
-+
+   Returns center of mass and center of mass velocity in one function call.
-+
+   */
-+
-+
+   void SimInfo::getComAll(Vector3d &com, Vector3d &comVel){
-+
+      SimInfo::MoleculeIterator i;
-+
+      Molecule* mol;
-+
-+
-+
+      double totalMass = 0.0;
-+
-+
-+
+      for (mol = beginMolecule(i); mol != NULL; mol = nextMolecule(i)) {
-+
+         double mass = mol->getMass();
-+
+         totalMass += mass;
-+
+         com += mass * mol->getCom();
-+
+         comVel += mass * mol->getComVel();
-+
+      }
-+
-+
+#ifdef IS_MPI
-+
+      double tmpMass = totalMass;
-+
+      Vector3d tmpCom(com);
-+
+      Vector3d tmpComVel(comVel);
-+
+      MPI_Allreduce(&tmpMass,&totalMass,1,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
-+
+      MPI_Allreduce(tmpCom.getArrayPointer(), com.getArrayPointer(),3,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
-+
+      MPI_Allreduce(tmpComVel.getArrayPointer(), comVel.getArrayPointer(),3,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
-+
+#endif
-+
-+
+      com /= totalMass;
-+
+      comVel /= totalMass;
-+
+   }
-+
-+
+   /*
-+
+   Return intertia tensor for entire system and angular momentum Vector.
-+
-+
-+
+       [  Ixx -Ixy  -Ixz ]
-+
+  J =| -Iyx  Iyy  -Iyz |
-+
+       [ -Izx -Iyz   Izz ]
-+
+    */
-+
-+
+   void SimInfo::getInertiaTensor(Mat3x3d &inertiaTensor, Vector3d &angularMomentum){
-+
-+
-+
+      double xx = 0.0;
-+
+      double yy = 0.0;
-+
+      double zz = 0.0;
-+
+      double xy = 0.0;
-+
+      double xz = 0.0;
-+
+      double yz = 0.0;
-+
+      Vector3d com(0.0);
-+
+      Vector3d comVel(0.0);
-+
-+
+      getComAll(com, comVel);
-+
-+
+      SimInfo::MoleculeIterator i;
-+
+      Molecule* mol;
-+
-+
+      Vector3d thisq(0.0);
-+
+      Vector3d thisv(0.0);
-+
-+
+      double thisMass = 0.0;
-+
-+
-+
-+
-+
+      for (mol = beginMolecule(i); mol != NULL; mol = nextMolecule(i)) {
-+
-+
+         thisq = mol->getCom()-com;
-+
+         thisv = mol->getComVel()-comVel;
-+
+         thisMass = mol->getMass();
-+
+         // Compute moment of intertia coefficients.
-+
+         xx += thisq[0]*thisq[0]*thisMass;
-+
+         yy += thisq[1]*thisq[1]*thisMass;
-+
+         zz += thisq[2]*thisq[2]*thisMass;
-+
-+
+         // compute products of intertia
-+
+         xy += thisq[0]*thisq[1]*thisMass;
-+
+         xz += thisq[0]*thisq[2]*thisMass;
-+
+         yz += thisq[1]*thisq[2]*thisMass;
-+
-+
+         angularMomentum += cross( thisq, thisv ) * thisMass;
-+
-+
+      }
-+
-+
-+
+      inertiaTensor(0,0) = yy + zz;
-+
+      inertiaTensor(0,1) = -xy;
-+
+      inertiaTensor(0,2) = -xz;
-+
+      inertiaTensor(1,0) = -xy;
-+
+      inertiaTensor(1,1) = xx + zz;
-+
+      inertiaTensor(1,2) = -yz;
-+
+      inertiaTensor(2,0) = -xz;
-+
+      inertiaTensor(2,1) = -yz;
-+
+      inertiaTensor(2,2) = xx + yy;
-+
-+
+#ifdef IS_MPI
-+
+      Mat3x3d tmpI(inertiaTensor);
-+
+      Vector3d tmpAngMom;
-+
+      MPI_Allreduce(tmpI.getArrayPointer(), inertiaTensor.getArrayPointer(),9,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
-+
+      MPI_Allreduce(tmpAngMom.getArrayPointer(), angularMomentum.getArrayPointer(),3,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
-+
+#endif
-+
-+
+      return;
-+
+   }
-+
+   //Returns the angular momentum of the system
-+
+   Vector3d SimInfo::getAngularMomentum(){
-+
-+
+      Vector3d com(0.0);
-+
+      Vector3d comVel(0.0);
-+
+      Vector3d angularMomentum(0.0);
-+
-+
+      getComAll(com,comVel);
-+
-+
+      SimInfo::MoleculeIterator i;
-+
+      Molecule* mol;
-+
-+
+      Vector3d thisr(0.0);
-+
+      Vector3d thisp(0.0);
-+
-+
+      double thisMass;
-+
-+
+      for (mol = beginMolecule(i); mol != NULL; mol = nextMolecule(i)) {
-+
+        thisMass = mol->getMass();
-+
+        thisr = mol->getCom()-com;
-+
+        thisp = (mol->getComVel()-comVel)*thisMass;
-+
-+
+        angularMomentum += cross( thisr, thisp );
-+
-+
+      }
-+
-+
+#ifdef IS_MPI
-+
+      Vector3d tmpAngMom;
-+
+      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 507 by gezelter, Fri Apr 15 22:04:00 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 507 by gezelter, Fri Apr 15 22:04:00 2005 UTC vs.
Revision 557 by chuckv, Tue May 31 22:31:54 2005 UTC