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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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* @version $Id: BondOrderParameter.cpp,v 1.21 2006-11-21 20:44:54 gezelter Exp $ |
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* |
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*/ |
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Q.resize(lMax_+1); |
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W.resize(lMax_+1); |
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W_hat.resize(lMax_+1); |
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Nbonds = 0; |
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for (int istep = 0; istep < nFrames; istep += step_) { |
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reader.readFrame(istep); |
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} |
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for (int l = 0; l <= lMax_; l++) { |
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q_l[l] = 0.0; |
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for(int m = -l; m <= l; m++) { |
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q_l[l] += norm(q[std::make_pair(l,m)]); |
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} |
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q_l[l] *= 4.0*NumericConstant::PI/(RealType)(2*l + 1); |
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q_l[l] = sqrt(q_l[l])/(RealType)nBonds; |
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} |
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// Find second order invariant Q_l |
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for (int l = 0; l <= lMax_; l++) { |
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q2[l] = 0.0; |
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for (int m = -l; m <= l; m++){ |
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q[std::make_pair(l,m)] /= (RealType)nBonds; |
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q2[l] += norm(q[std::make_pair(l,m)]); |
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} |
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q_l[l] = sqrt(q2[l] * 4.0 * NumericConstant::PI / |
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(RealType)(2*l + 1))/(RealType)nBonds; |
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q_l[l] = sqrt(q2[l] * 4.0 * NumericConstant::PI / (RealType)(2*l + 1)); |
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} |
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// Find Third Order Invariant W_l |
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for (int l = 0; l <= lMax_; l++) { |
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Nbonds += nBonds; |
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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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QBar[std::make_pair(l,m)] += q[std::make_pair(l,m)]; |
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QBar[std::make_pair(l,m)] += (RealType)nBonds*q[std::make_pair(l,m)]; |
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} |
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} |
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} |
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Wcount_[l]++; |
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} else { |
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sprintf( painCave.errMsg, |
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"Re[w_hat] value outside reasonable range\n"); |
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"Re[w_hat] value (%lf) outside reasonable range\n", real(what[l])); |
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painCave.severity = OOPSE_ERROR; |
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painCave.isFatal = 1; |
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simError(); |
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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)]*deltaQ_/ |
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(RealType)Qcount_[l]; |
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osq << "\t" << (RealType)Q_histogram_[std::make_pair(i,l)]/(RealType)Qcount_[l]/deltaQ_; |
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} |
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osq << "\n"; |
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} |
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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)]*deltaW_/ |
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(RealType)Wcount_[l]; |
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|
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osw << "\t" << (RealType)W_histogram_[std::make_pair(i,l)]/(RealType)Wcount_[l]/deltaW_; |
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} |
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osw << "\n"; |
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} |