[ViewVC] Diff of: OpenMD/trunk/src/applications/staticProps/RNEMDStats.cpp

Comparing trunk/src/applications/staticProps/RNEMDStats.cpp (file contents):
Revision 1945 by gezelter, Thu Nov 7 16:42:46 2013 UTC vs.
Revision 1953 by gezelter, Thu Dec 5 18:19:26 2013 UTC

-<
+    for (unsigned int i = 0; i < nBins_; i++) {
->
+    for (int i = 0; i < nBins_; i++) {
+      if (binDof[i] > 0) {
+        RealType temp = 2.0 * binKE[i] / (binDof[i] * PhysicalConstants::kb *
+    angularVelocity = new OutputData;
+    angularVelocity->units = "angstroms^2/fs";
-<
+    angularVelocity->title =  "Velocity";
->
+    angularVelocity->title =  "Angular Velocity";
+    angularVelocity->dataType = odtVector3;
+    angularVelocity->dataHandling = odhAverage;
+    angularVelocity->accumulator.reserve(nBins_);
-<
+    for (unsigned int i = 0; i < nBins_; i++) {
->
+    for (int i = 0; i < nBins_; i++) {
+      RealType rinner = (RealType)i * binWidth_;
+      RealType router = (RealType)(i+1) * binWidth_;
+      if (binDof[i] > 0) {
+  void RNEMDR::processStuntDouble(StuntDouble* sd, int bin) {
-+
+  }
-+
-+
+  RNEMDRTheta::RNEMDRTheta(SimInfo* info, const std::string& filename,
-+
+                           const std::string& sele, int nrbins, int nangleBins)
-+
+    : ShellStatistics(info, filename, sele, nrbins), nAngleBins_(nangleBins) {
-+
-+
+    Globals* simParams = info->getSimParams();
-+
+    RNEMDParameters* rnemdParams = simParams->getRNEMDParameters();
-+
+    bool hasAngularMomentumFluxVector = rnemdParams->haveAngularMomentumFluxVector();
-+
-+
+    if (hasAngularMomentumFluxVector) {
-+
+      fluxVector_ = rnemdParams->getAngularMomentumFluxVector();
-+
+    } else {
-+
-+
+      std::string fluxStr = rnemdParams->getFluxType();
-+
+      if (fluxStr.find("Lx") != std::string::npos) {
-+
+        fluxVector_ = V3X;
-+
+      } else if (fluxStr.find("Ly") != std::string::npos) {
-+
+        fluxVector_ = V3Y;
-+
+      } else {
-+
+        fluxVector_ = V3Z;
-+
+      }
-+
+    }
-+
-+
+    fluxVector_.normalize();
-+
-+
+    setOutputName(getPrefix(filename) + ".rnemdRTheta");
-+
-+
+    angularVelocity = new OutputData;
-+
+    angularVelocity->units = "angstroms^2/fs";
-+
+    angularVelocity->title =  "Angular Velocity";
-+
+    angularVelocity->dataType = odtArray2d;
-+
+    angularVelocity->dataHandling = odhAverage;
-+
+    angularVelocity->accumulatorArray2d.reserve(nBins_);
-+
+    for (int i = 0; i < nBins_; i++) {
-+
+      angularVelocity->accumulatorArray2d[i].reserve(nAngleBins_);
-+
+      for (int j = 0 ; j < nAngleBins_; j++) {
-+
+        angularVelocity->accumulatorArray2d[i][j] = new Accumulator();
-+
+      }
-+
+    }
-+
+    data_.push_back(angularVelocity);
-+
-+
-+
-+
+  std::pair<int,int> RNEMDRTheta::getBins(Vector3d pos) {
-+
+    std::pair<int,int> result;
-+
-+
+    Vector3d rPos = pos - coordinateOrigin_;
-+
+    RealType cosAngle= dot(rPos, fluxVector_) / rPos.length();
-+
-+
+    result.first = int(rPos.length() / binWidth_);
-+
+    result.second = int( (nAngleBins_ - 1) * 0.5 * (cosAngle + 1.0) );
-+
+    return result;
-+
+  }
-+
-+
+  void RNEMDRTheta::processStuntDouble(StuntDouble* sd, int bin) {
-+
+  }
-+
-+
+  void RNEMDRTheta::processFrame(int istep) {
-+
-+
+    Molecule* mol;
-+
+    RigidBody* rb;
-+
+    StuntDouble* sd;
-+
+    SimInfo::MoleculeIterator mi;
-+
+    Molecule::RigidBodyIterator rbIter;
-+
+    int i;
-+
-+
+    vector<vector<Mat3x3d> >  binI;
-+
+    vector<vector<Vector3d> > binL;
-+
+    vector<vector<int> > binCount;
-+
-+
+    for (mol = info_->beginMolecule(mi); mol != NULL;
-+
+         mol = info_->nextMolecule(mi)) {
-+
-+
+      // change the positions of atoms which belong to the rigidbodies
-+
-+
+      for (rb = mol->beginRigidBody(rbIter); rb != NULL;
-+
+           rb = mol->nextRigidBody(rbIter)) {
-+
+        rb->updateAtomVel();
-+
+      }
-+
+    }
-+
-+
+    if (evaluator_.isDynamic()) {
-+
+      seleMan_.setSelectionSet(evaluator_.evaluate());
-+
+    }
-+
-+
+    // loop over the selected atoms:
-+
-+
+    for (sd = seleMan_.beginSelected(i); sd != NULL;
-+
+         sd = seleMan_.nextSelected(i)) {
-+
-+
+      // figure out where that object is:
-+
+      std::pair<int,int> bins = getBins( sd->getPos() );
-+
-+
+      if (bins.first >= 0 && bins.first < nBins_)  {
-+
+        if (bins.second >= 0 && bins.second < nAngleBins_) {
-+
-+
+          Vector3d rPos = sd->getPos() - coordinateOrigin_;
-+
+          Vector3d vel = sd->getVel();
-+
+          RealType m = sd->getMass();
-+
+          Vector3d L = m * cross(rPos, vel);
-+
+          Mat3x3d I(0.0);
-+
+          I = outProduct(rPos, rPos) * m;
-+
+          RealType r2 = rPos.lengthSquare();
-+
+          I(0, 0) += m * r2;
-+
+          I(1, 1) += m * r2;
-+
+          I(2, 2) += m * r2;
-+
-+
+          binI[bins.first][bins.second] += I;
-+
+          binL[bins.first][bins.second] += L;
-+
+          binCount[bins.first][bins.second]++;
-+
+        }
-+
+      }
-+
+    }
-+
-+
-+
+    for (int i = 0; i < nBins_; i++) {
-+
+      for (int j = 0; j < nAngleBins_; j++) {
-+
-+
+        if (binCount[i][j] > 0) {
-+
+          Vector3d omega = binI[i][j].inverse() * binL[i][j];
-+
+          RealType omegaProj = dot(omega, fluxVector_);
-+
-+
+          dynamic_cast<Accumulator *>(angularVelocity->accumulatorArray2d[i][j])->add(omegaProj);
-+
+        }
-+
+      }
-+
+    }
-+
+  }
-+
-+
+  void RNEMDRTheta::writeOutput() {
-+
-+
+    vector<OutputData*>::iterator i;
-+
+    OutputData* outputData;
-+
-+
+    ofstream outStream(outputFilename_.c_str());
-+
+    if (outStream.is_open()) {
-+
-+
+      //write title
-+
+      outStream << "# SPATIAL STATISTICS\n";
-+
+      outStream << "#";
-+
-+
+      for(outputData = beginOutputData(i); outputData;
-+
+          outputData = nextOutputData(i)) {
-+
+        outStream << "\t" << outputData->title <<
-+
+          "(" << outputData->units << ")";
-+
+        // add some extra tabs for column alignment
-+
+        if (outputData->dataType == odtVector3) outStream << "\t\t";
-+
+      }
-+
-+
+      outStream << std::endl;
-+
-+
+      outStream.precision(8);
-+
-+
+      for (int j = 0; j < nBins_; j++) {
-+
-+
+        int counts = counts_->accumulator[j]->count();
-+
-+
+        if (counts > 0) {
-+
+          for(outputData = beginOutputData(i); outputData;
-+
+              outputData = nextOutputData(i)) {
-+
-+
+            int n = outputData->accumulator[j]->count();
-+
+            if (n != 0) {
-+
+              writeData( outStream, outputData, j );
-+
+            }
-+
+          }
-+
+          outStream << std::endl;
-+
+        }
-+
+      }
-+
+    }
-+
+  }

Diff Legend

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+Removed lines
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+Added lines
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+Changed lines
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Comparing trunk/src/applications/staticProps/RNEMDStats.cpp (file contents): Revision 1945 by gezelter, Thu Nov 7 16:42:46 2013 UTC vs. Revision 1953 by gezelter, Thu Dec 5 18:19:26 2013 UTC

Diff Legend

Comparing trunk/src/applications/staticProps/RNEMDStats.cpp (file contents):
Revision 1945 by gezelter, Thu Nov 7 16:42:46 2013 UTC vs.
Revision 1953 by gezelter, Thu Dec 5 18:19:26 2013 UTC