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* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
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* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
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* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
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* [4] Vardeman & Gezelter, in progress (2009). |
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* |
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* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
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* [4] , Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). * |
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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: BOPofR.cpp,v 1.4 2009-11-25 20:01:58 gezelter Exp $ |
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* @version $Id$ |
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* |
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*/ |
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#include "io/DumpReader.hpp" |
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#include "primitives/Molecule.hpp" |
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#include "utils/NumericConstant.hpp" |
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#include "math/Wigner3jm.hpp" |
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#include "brains/Thermo.hpp" |
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using namespace MATPACK; |
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namespace OpenMD { |
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BOPofR::BOPofR(SimInfo* info, const std::string& filename, const std::string& sele, double rCut, |
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} |
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// Make arrays for Wigner3jm |
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double* THRCOF = new double[2*lMax_+1]; |
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> |
RealType* THRCOF = new RealType[2*lMax_+1]; |
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// Variables for Wigner routine |
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double lPass, m1Pass, m2m, m2M; |
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RealType lPass, m1Pass, m2m, m2M; |
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int error, mSize; |
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mSize = 2*lMax_+1; |
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for (int l = 0; l <= lMax_; l++) { |
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lPass = (double)l; |
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lPass = (RealType)l; |
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for (int m1 = -l; m1 <= l; m1++) { |
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m1Pass = (double)m1; |
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m1Pass = (RealType)m1; |
| 96 |
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std::pair<int,int> lm = std::make_pair(l, m1); |
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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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THRCOF, &mSize, &error); |
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> |
Wigner3jm(lPass, lPass, lPass, |
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m1Pass, m2m, m2M, |
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THRCOF, mSize, error); |
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m2Min[lm] = (int)floor(m2m); |
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m2Max[lm] = (int)floor(m2M); |
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int nFrames = reader.getNFrames(); |
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frameCounter_ = 0; |
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Thermo thermo(info_); |
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q_l.resize(lMax_+1); |
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q2.resize(lMax_+1); |
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w.resize(lMax_+1); |
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reader.readFrame(istep); |
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frameCounter_++; |
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currentSnapshot_ = info_->getSnapshotManager()->getCurrentSnapshot(); |
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CenterOfMass = info_->getCom(); |
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> |
CenterOfMass = thermo.getCom(); |
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if (evaluator_.isDynamic()) { |
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seleMan_.setSelectionSet(evaluator_.evaluate()); |
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} |
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} |
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} |
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< |
w_hat[l] = w[l] / pow(q2[l], 1.5); |
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> |
w_hat[l] = w[l] / pow(q2[l], RealType(1.5)); |
| 309 |
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} |
| 310 |
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| 311 |
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collectHistogram(q_l, w_hat, distCOM); |
