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

Comparing branches/development/src/brains/Thermo.cpp (file contents):
Revision 1710 by gezelter, Fri May 18 21:44:02 2012 UTC vs.
Revision 1715 by gezelter, Tue May 22 21:55:31 2012 UTC

+    RealType temperature = ( 2.0 * this->getKinetic() ) / (info_->getNdf()* PhysicalConstants::kb );
+    return temperature;
-+
+  }
-+
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+  RealType Thermo::getElectronicTemperature() {
-+
+    SimInfo::MoleculeIterator miter;
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+    std::vector<Atom*>::iterator iiter;
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+    Molecule* mol;
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+    Atom* atom;
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+    RealType cvel;
-+
+    RealType cmass;
-+
+    RealType kinetic = 0.0;
-+
+    RealType kinetic_global = 0.0;
-+
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+    for (mol = info_->beginMolecule(miter); mol != NULL; mol = info_->nextMolecule(miter)) {
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+      for (atom = mol->beginFluctuatingCharge(iiter); atom != NULL;
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+           atom = mol->nextFluctuatingCharge(iiter)) {
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+        cmass = atom->getChargeMass();
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+        cvel = atom->getFlucQVel();
-+
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+        kinetic += cmass * cvel * cvel;
-+
-+
+      }
-+
+    }
-+
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+#ifdef IS_MPI
-+
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+    MPI_Allreduce(&kinetic, &kinetic_global, 1, MPI_REALTYPE, MPI_SUM,
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+                  MPI_COMM_WORLD);
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+    kinetic = kinetic_global;
-+
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+#endif //is_mpi
-+
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+    kinetic = kinetic * 0.5 / PhysicalConstants::energyConvert;
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+    return ( 2.0 * kinetic) / (info_->getNFluctuatingCharges()* PhysicalConstants::kb );
-+
-+
-+
+  RealType Thermo::getVolume() {
+    Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
+    return curSnapshot->getVolume();

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