| 35 |
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* |
| 36 |
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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). |
| 38 |
> |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). |
| 39 |
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* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
| 40 |
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* [4] , Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). * |
| 41 |
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* Created by J. Daniel Gezelter on 09/26/06. |
| 176 |
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std::vector<RealType> q2; |
| 177 |
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std::vector<ComplexType> w; |
| 178 |
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std::vector<ComplexType> w_hat; |
| 179 |
– |
std::map<std::pair<int,int>,ComplexType> QBar; |
| 179 |
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std::vector<RealType> Q2; |
| 180 |
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std::vector<RealType> Q; |
| 181 |
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std::vector<ComplexType> W; |
| 182 |
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std::vector<ComplexType> W_hat; |
| 183 |
< |
int nBonds, Nbonds; |
| 183 |
> |
int nBonds; |
| 184 |
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SphericalHarmonic sphericalHarmonic; |
| 185 |
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int i; |
| 186 |
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|
| 199 |
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Q.resize(lMax_+1); |
| 200 |
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W.resize(lMax_+1); |
| 201 |
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W_hat.resize(lMax_+1); |
| 203 |
– |
Nbonds = 0; |
| 202 |
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| 203 |
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for (int istep = 0; istep < nFrames; istep += step_) { |
| 204 |
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reader.readFrame(istep); |
| 320 |
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|
| 321 |
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if ( distCOM < len_){ |
| 322 |
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// Figure out where this distance goes... |
| 323 |
< |
int whichBin = distCOM / deltaR_; |
| 323 |
> |
int whichBin = int(distCOM / deltaR_); |
| 324 |
|
RCount_[whichBin]++; |
| 325 |
|
|
| 326 |
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if(real(what[6]) < -0.15){ |
