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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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< |
* |
| 39 |
> |
* [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 07/27/07. |
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* @author J. Daniel Gezelter |
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< |
* @version $Id: BondAngleDistribution.cpp,v 1.2 2009-11-25 20:01:59 gezelter Exp $ |
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> |
* @version $Id$ |
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* |
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*/ |
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|
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histogram_.clear(); |
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} |
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|
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< |
void BondAngleDistribution::initalizeHistogram() { |
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> |
void BondAngleDistribution::initializeHistogram() { |
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for (int bin = 0; bin < nBins_; bin++) { |
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histogram_[bin] = 0; |
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} |
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Vector3d vec; |
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std::vector<Vector3d> bondvec; |
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std::vector<RealType> bonddist; |
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< |
RealType costheta; |
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< |
RealType r; |
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< |
RealType dist; |
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> |
RealType r; |
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> |
int nBonds; |
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> |
int i; |
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|
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– |
int nBonds; |
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– |
|
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– |
int i, j; |
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|
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DumpReader reader(info_, dumpFilename_); |
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int nFrames = reader.getNFrames(); |
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frameCounter_ = 0; |
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if (theta > 180.0){ |
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theta = 360.0 - theta; |
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} |
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< |
int whichBin = theta/deltaTheta_; |
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> |
int whichBin = int(theta/deltaTheta_); |
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histogram_[whichBin] += 2; |
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} |
