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* arising out of the use of or inability to use software, even if the |
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* University of Notre Dame has been advised of the possibility of |
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* such damages. |
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* |
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* BondOrderParameter.cpp |
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* OOPSE-4 |
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* |
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* Created by J. Daniel Gezelter on 09/26/06. |
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* @author J. Daniel Gezelter |
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* @version $Id: BondOrderParameter.cpp,v 1.20 2006-11-03 22:02:55 gezelter Exp $ |
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* |
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*/ |
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|
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|
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/* Creates orientational bond order parameters as outlined by |
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* Bond-orientaional order in liquids and glasses, Steinhart,Nelson,Ronchetti |
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* Phys Rev B, 28,784,1983 |
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* |
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*/ |
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|
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#include "applications/staticProps/BondOrderParameter.hpp" |
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#include "utils/simError.h" |
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} |
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} |
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} |
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delete [] THRCOF; |
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THRCOF = NULL; |
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} |
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BondOrderParameter::~BondOrderParameter() { |
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Q_histogram_.clear(); |
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W_histogram_.clear(); |
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for (int l = 0; l <= lMax_; l++) { |
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for (int m = -l; m <= l; m++) { |
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w3j[std::make_pair(l,m)].clear(); |
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} |
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} |
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w3j.clear(); |
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m2Min.clear(); |
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m2Max.clear(); |
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} |
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< |
|
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> |
|
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void BondOrderParameter::initalizeHistogram() { |
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for (int bin = 0; bin < nBins_; bin++) { |
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for (int l = 0; l <= lMax_; l++) { |
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if (atom->getGlobalIndex() != myIndex) { |
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|
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vec = sd->getPos() - atom->getPos(); |
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currentSnapshot_->wrapVector(vec); |
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> |
|
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if (usePeriodicBoundaryConditions_) |
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currentSnapshot_->wrapVector(vec); |
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|
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// Calculate "bonds" and build Q_lm(r) where |
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// Q_lm = Y_lm(theta(r),phi(r)) |
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RealType Qval = MinQ_ + (i + 0.5) * deltaQ_; |
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osq << Qval; |
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for (int l = 0; l <= lMax_; l++) { |
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osq << "\t" << (RealType)Q_histogram_[std::make_pair(i,l)] / (RealType)Qcount_[l]; |
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osq << "\t" << (RealType)Q_histogram_[std::make_pair(i,l)]*deltaQ_/ |
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(RealType)Qcount_[l]; |
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} |
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osq << "\n"; |
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} |
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osw << "# selection: (" << selectionScript_ << ")\n"; |
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osw << "# \n"; |
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for (int l = 0; l <= lMax_; l++) { |
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< |
osw << "# <W_" << l << ">: " << real(What[l]) << "\n"; |
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osw << "# <W_" << l << ">: " << real(What[l]) << "\t" << imag(What[l]) << "\n"; |
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} |
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// Normalize by number of frames and write it out: |
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for (int i = 0; i < nBins_; ++i) { |
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RealType Wval = MinW_ + (i + 0.5) * deltaW_; |
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osw << Wval; |
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for (int l = 0; l <= lMax_; l++) { |
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< |
osw << "\t" << (RealType)W_histogram_[std::make_pair(i,l)] / (RealType)Wcount_[l]; |
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> |
osw << "\t" << (RealType)W_histogram_[std::make_pair(i,l)]*deltaW_/ |
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(RealType)Wcount_[l]; |
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} |
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osw << "\n"; |
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} |