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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 $Id$ |
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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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using namespace MATPACK; |
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namespace OpenMD { |
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BondOrderParameter::BondOrderParameter(SimInfo* info, |
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deltaW_ = (MaxW_ - MinW_) / nbins; |
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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; |
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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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|
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m2Min[lm] = (int)floor(m2m); |
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m2Max[lm] = (int)floor(m2M); |
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m2Max.clear(); |
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} |
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|
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< |
void BondOrderParameter::initalizeHistogram() { |
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> |
void BondOrderParameter::initializeHistogram() { |
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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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Q_histogram_[std::make_pair(bin,l)] = 0; |
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RealType costheta; |
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RealType phi; |
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RealType r; |
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RealType dist; |
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std::map<std::pair<int,int>,ComplexType> q; |
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std::vector<RealType> q_l; |
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std::vector<RealType> q2; |
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std::vector<ComplexType> W_hat; |
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int nBonds, Nbonds; |
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SphericalHarmonic sphericalHarmonic; |
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< |
int i, j; |
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> |
int i; |
| 173 |
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|
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DumpReader reader(info_, dumpFilename_); |
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int nFrames = reader.getNFrames(); |
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for (int l = 0; l <= lMax_; l++) { |
| 265 |
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q2[l] = 0.0; |
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for (int m = -l; m <= l; m++){ |
| 267 |
< |
q[std::make_pair(l,m)] /= (RealType)nBonds; |
| 267 |
> |
q[std::make_pair(l,m)] /= (RealType)nBonds; |
| 268 |
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|
| 269 |
|
q2[l] += norm(q[std::make_pair(l,m)]); |
| 270 |
|
} |
| 285 |
|
} |
| 286 |
|
} |
| 287 |
|
|
| 288 |
< |
w_hat[l] = w[l] / pow(q2[l], 1.5); |
| 288 |
> |
w_hat[l] = w[l] / pow(q2[l], RealType(1.5)); |
| 289 |
|
} |
| 290 |
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|
| 291 |
|
collectHistogram(q_l, w_hat); |
| 330 |
|
} |
| 331 |
|
} |
| 332 |
|
|
| 333 |
< |
W_hat[l] = W[l] / pow(Q2[l], 1.5); |
| 333 |
> |
W_hat[l] = W[l] / pow(Q2[l], RealType(1.5)); |
| 334 |
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} |
| 335 |
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|
| 336 |
|
writeOrderParameter(Q, W_hat); |
