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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 1.18 2006-09-26 16:08:44 gezelter Exp $ |
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* @version $Id: BondOrderParameter.cpp,v 1.22 2006-12-20 21:03:11 gezelter Exp $ |
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* |
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*/ |
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// W_6 for icosahedral clusters is 11 / sqrt(4199) = 0.169754, so we'll |
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// use values for MinW_ and MaxW_ that are slightly larger than this: |
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MinW_ = -0.25; |
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MaxW_ = 0.25; |
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MinW_ = -1.1; |
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MaxW_ = 1.1; |
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deltaW_ = (MaxW_ - MinW_) / nbins; |
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// Make arrays for Wigner3jm |
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for (int ii = 0; ii < 2*l + 1; ii++){ |
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THRCOF[ii] = 0.0; |
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} |
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// Get Wigner coefficients |
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Wigner3jm(&lPass, &lPass, &lPass, |
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&m1Pass, &m2m, &m2M, |
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m2Min[lm] = (int)floor(m2m); |
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m2Max[lm] = (int)floor(m2M); |
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for (int mmm = 0; mmm < (int)(m2M - m2m); mmm++) { |
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for (int mmm = 0; mmm <= (int)(m2M - m2m); mmm++) { |
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w3j[lm].push_back(THRCOF[mmm]); |
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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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if (atom->getGlobalIndex() != myIndex) { |
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vec = sd->getPos() - atom->getPos(); |
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currentSnapshot_->wrapVector(vec); |
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if (usePeriodicBoundaryConditions_) |
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currentSnapshot_->wrapVector(vec); |
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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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} |
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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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w[l] = 0.0; |
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for (int m1 = -l; m1 <= l; m1++) { |
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std::pair<int,int> lm = std::make_pair(l, m1); |
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for (int mmm = 0; mmm < (m2Max[lm] - m2Min[lm]); mmm++) { |
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for (int mmm = 0; mmm <= (m2Max[lm] - m2Min[lm]); mmm++) { |
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int m2 = m2Min[lm] + mmm; |
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int m3 = -m1-m2; |
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w[l] += w3j[lm][mmm] * q[lm] * |
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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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W[l] = 0.0; |
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for (int m1 = -l; m1 <= l; m1++) { |
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std::pair<int,int> lm = std::make_pair(l, m1); |
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for (int mmm = 0; mmm < (m2Max[lm] - m2Min[lm]); mmm++) { |
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for (int mmm = 0; mmm <= (m2Max[lm] - m2Min[lm]); mmm++) { |
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int m2 = m2Min[lm] + mmm; |
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int m3 = -m1-m2; |
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W[l] += w3j[lm][mmm] * QBar[lm] * |
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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)] / |
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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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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)] / |
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(RealType)Wcount_[l]; |
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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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} |