--- trunk/src/applications/staticProps/BondOrderParameter.cpp 2006/09/26 16:08:44 1054 +++ trunk/src/applications/staticProps/BondOrderParameter.cpp 2012/08/22 18:43:27 1785 @@ -6,19 +6,10 @@ * redistribute this software in source and binary code form, provided * that the following conditions are met: * - * 1. Acknowledgement of the program authors must be made in any - * publication of scientific results based in part on use of the - * program. An acceptable form of acknowledgement is citation of - * the article in which the program was described (Matthew - * A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher - * J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented - * Parallel Simulation Engine for Molecular Dynamics," - * J. Comput. Chem. 26, pp. 252-271 (2005)) - * - * 2. Redistributions of source code must retain the above copyright + * 1. Redistributions of source code must retain the above copyright * notice, this list of conditions and the following disclaimer. * - * 3. Redistributions in binary form must reproduce the above copyright + * 2. Redistributions in binary form must reproduce the above copyright * notice, this list of conditions and the following disclaimer in the * documentation and/or other materials provided with the * distribution. @@ -38,12 +29,18 @@ * University of Notre Dame has been advised of the possibility of * such damages. * - * BondOrderParameter.cpp - * OOPSE-4 - * + * SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your + * research, please cite the appropriate papers when you publish your + * work. Good starting points are: + * + * [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). + * [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). + * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). + * [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). + * [4] , Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). * * Created by J. Daniel Gezelter on 09/26/06. * @author J. Daniel Gezelter - * @version $Id: BondOrderParameter.cpp,v 1.18 2006-09-26 16:08:44 gezelter Exp $ + * @version $Id$ * */ @@ -52,8 +49,10 @@ #include "io/DumpReader.hpp" #include "primitives/Molecule.hpp" #include "utils/NumericConstant.hpp" +#include "math/Wigner3jm.hpp" -namespace oopse { +using namespace MATPACK; +namespace OpenMD { BondOrderParameter::BondOrderParameter(SimInfo* info, const std::string& filename, @@ -83,21 +82,21 @@ namespace oopse { // W_6 for icosahedral clusters is 11 / sqrt(4199) = 0.169754, so we'll // use values for MinW_ and MaxW_ that are slightly larger than this: - MinW_ = -0.25; - MaxW_ = 0.25; + MinW_ = -1.1; + MaxW_ = 1.1; deltaW_ = (MaxW_ - MinW_) / nbins; // Make arrays for Wigner3jm - double* THRCOF = new double[2*lMax_+1]; + RealType* THRCOF = new RealType[2*lMax_+1]; // Variables for Wigner routine - double lPass, m1Pass, m2m, m2M; + RealType lPass, m1Pass, m2m, m2M; int error, mSize; mSize = 2*lMax_+1; for (int l = 0; l <= lMax_; l++) { - lPass = (double)l; + lPass = (RealType)l; for (int m1 = -l; m1 <= l; m1++) { - m1Pass = (double)m1; + m1Pass = (RealType)m1; std::pair lm = std::make_pair(l, m1); @@ -105,16 +104,16 @@ namespace oopse { for (int ii = 0; ii < 2*l + 1; ii++){ THRCOF[ii] = 0.0; } - + // Get Wigner coefficients - Wigner3jm(&lPass, &lPass, &lPass, - &m1Pass, &m2m, &m2M, - THRCOF, &mSize, &error); - + Wigner3jm(lPass, lPass, lPass, + m1Pass, m2m, m2M, + THRCOF, mSize, error); + m2Min[lm] = (int)floor(m2m); m2Max[lm] = (int)floor(m2M); - for (int mmm = 0; mmm < (int)(m2M - m2m); mmm++) { + for (int mmm = 0; mmm <= (int)(m2M - m2m); mmm++) { w3j[lm].push_back(THRCOF[mmm]); } } @@ -136,7 +135,7 @@ namespace oopse { m2Max.clear(); } - void BondOrderParameter::initalizeHistogram() { + void BondOrderParameter::initializeHistogram() { for (int bin = 0; bin < nBins_; bin++) { for (int l = 0; l <= lMax_; l++) { Q_histogram_[std::make_pair(bin,l)] = 0; @@ -158,7 +157,6 @@ namespace oopse { RealType costheta; RealType phi; RealType r; - RealType dist; std::map,ComplexType> q; std::vector q_l; std::vector q2; @@ -171,7 +169,7 @@ namespace oopse { std::vector W_hat; int nBonds, Nbonds; SphericalHarmonic sphericalHarmonic; - int i, j; + int i; DumpReader reader(info_, dumpFilename_); int nFrames = reader.getNFrames(); @@ -186,6 +184,7 @@ namespace oopse { Q.resize(lMax_+1); W.resize(lMax_+1); W_hat.resize(lMax_+1); + Nbonds = 0; for (int istep = 0; istep < nFrames; istep += step_) { reader.readFrame(istep); @@ -230,7 +229,9 @@ namespace oopse { if (atom->getGlobalIndex() != myIndex) { vec = sd->getPos() - atom->getPos(); - currentSnapshot_->wrapVector(vec); + + if (usePeriodicBoundaryConditions_) + currentSnapshot_->wrapVector(vec); // Calculate "bonds" and build Q_lm(r) where // Q_lm = Y_lm(theta(r),phi(r)) @@ -250,6 +251,7 @@ namespace oopse { for(int m = -l; m <= l; m++){ sphericalHarmonic.setM(m); q[std::make_pair(l,m)] += sphericalHarmonic.getValueAt(costheta, phi); + } } nBonds++; @@ -259,33 +261,23 @@ namespace oopse { } - for (int l = 0; l <= lMax_; l++) { - q_l[l] = 0.0; - for(int m = -l; m <= l; m++) { - q_l[l] += norm(q[std::make_pair(l,m)]); - } - q_l[l] *= 4.0*NumericConstant::PI/(RealType)(2*l + 1); - q_l[l] = sqrt(q_l[l])/(RealType)nBonds; - } - - // Find second order invariant Q_l - for (int l = 0; l <= lMax_; l++) { q2[l] = 0.0; for (int m = -l; m <= l; m++){ + q[std::make_pair(l,m)] /= (RealType)nBonds; + q2[l] += norm(q[std::make_pair(l,m)]); } - q_l[l] = sqrt(q2[l] * 4.0 * NumericConstant::PI / - (RealType)(2*l + 1))/(RealType)nBonds; + q_l[l] = sqrt(q2[l] * 4.0 * NumericConstant::PI / (RealType)(2*l + 1)); } - + // Find Third Order Invariant W_l for (int l = 0; l <= lMax_; l++) { w[l] = 0.0; for (int m1 = -l; m1 <= l; m1++) { std::pair lm = std::make_pair(l, m1); - for (int mmm = 0; mmm < (m2Max[lm] - m2Min[lm]); mmm++) { + for (int mmm = 0; mmm <= (m2Max[lm] - m2Min[lm]); mmm++) { int m2 = m2Min[lm] + mmm; int m3 = -m1-m2; w[l] += w3j[lm][mmm] * q[lm] * @@ -293,7 +285,7 @@ namespace oopse { } } - w_hat[l] = w[l] / pow(q2[l], 1.5); + w_hat[l] = w[l] / pow(q2[l], RealType(1.5)); } collectHistogram(q_l, w_hat); @@ -301,7 +293,7 @@ namespace oopse { Nbonds += nBonds; for (int l = 0; l <= lMax_; l++) { for (int m = -l; m <= l; m++) { - QBar[std::make_pair(l,m)] += q[std::make_pair(l,m)]; + QBar[std::make_pair(l,m)] += (RealType)nBonds*q[std::make_pair(l,m)]; } } } @@ -330,7 +322,7 @@ namespace oopse { W[l] = 0.0; for (int m1 = -l; m1 <= l; m1++) { std::pair lm = std::make_pair(l, m1); - for (int mmm = 0; mmm < (m2Max[lm] - m2Min[lm]); mmm++) { + for (int mmm = 0; mmm <= (m2Max[lm] - m2Min[lm]); mmm++) { int m2 = m2Min[lm] + mmm; int m3 = -m1-m2; W[l] += w3j[lm][mmm] * QBar[lm] * @@ -338,7 +330,7 @@ namespace oopse { } } - W_hat[l] = W[l] / pow(Q2[l], 1.5); + W_hat[l] = W[l] / pow(Q2[l], RealType(1.5)); } writeOrderParameter(Q, W_hat); @@ -355,7 +347,7 @@ namespace oopse { } else { sprintf( painCave.errMsg, "q_l value outside reasonable range\n"); - painCave.severity = OOPSE_ERROR; + painCave.severity = OPENMD_ERROR; painCave.isFatal = 1; simError(); } @@ -368,8 +360,8 @@ namespace oopse { Wcount_[l]++; } else { sprintf( painCave.errMsg, - "Re[w_hat] value outside reasonable range\n"); - painCave.severity = OOPSE_ERROR; + "Re[w_hat] value (%lf) outside reasonable range\n", real(what[l])); + painCave.severity = OPENMD_ERROR; painCave.isFatal = 1; simError(); } @@ -396,8 +388,8 @@ namespace oopse { RealType Qval = MinQ_ + (i + 0.5) * deltaQ_; osq << Qval; for (int l = 0; l <= lMax_; l++) { - osq << "\t" << (RealType)Q_histogram_[std::make_pair(i,l)] / - (RealType)Qcount_[l]; + + osq << "\t" << (RealType)Q_histogram_[std::make_pair(i,l)]/(RealType)Qcount_[l]/deltaQ_; } osq << "\n"; } @@ -418,15 +410,15 @@ namespace oopse { osw << "# selection: (" << selectionScript_ << ")\n"; osw << "# \n"; for (int l = 0; l <= lMax_; l++) { - osw << "# : " << real(What[l]) << "\n"; + osw << "# : " << real(What[l]) << "\t" << imag(What[l]) << "\n"; } // Normalize by number of frames and write it out: for (int i = 0; i < nBins_; ++i) { RealType Wval = MinW_ + (i + 0.5) * deltaW_; osw << Wval; for (int l = 0; l <= lMax_; l++) { - osw << "\t" << (RealType)W_histogram_[std::make_pair(i,l)] / - (RealType)Wcount_[l]; + + osw << "\t" << (RealType)W_histogram_[std::make_pair(i,l)]/(RealType)Wcount_[l]/deltaW_; } osw << "\n"; }