| 36 |
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* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
| 37 |
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* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
| 38 |
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* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
| 39 |
< |
* [4] Vardeman & Gezelter, in progress (2009). |
| 40 |
< |
* |
| 39 |
> |
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
| 40 |
> |
* [4] , Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). * |
| 41 |
|
* Created by J. Daniel Gezelter on 09/26/06. |
| 42 |
|
* @author J. Daniel Gezelter |
| 43 |
|
* @version $Id$ |
| 50 |
|
#include "primitives/Molecule.hpp" |
| 51 |
|
#include "utils/NumericConstant.hpp" |
| 52 |
|
#include "math/Wigner3jm.hpp" |
| 53 |
+ |
#include "brains/Thermo.hpp" |
| 54 |
|
|
| 55 |
|
using namespace MATPACK; |
| 56 |
|
namespace OpenMD { |
| 190 |
|
int nFrames = reader.getNFrames(); |
| 191 |
|
frameCounter_ = 0; |
| 192 |
|
|
| 193 |
+ |
Thermo thermo(info_); |
| 194 |
+ |
|
| 195 |
|
q_l.resize(lMax_+1); |
| 196 |
|
q2.resize(lMax_+1); |
| 197 |
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w.resize(lMax_+1); |
| 207 |
|
reader.readFrame(istep); |
| 208 |
|
frameCounter_++; |
| 209 |
|
currentSnapshot_ = info_->getSnapshotManager()->getCurrentSnapshot(); |
| 210 |
< |
CenterOfMass = info_->getCom(); |
| 210 |
> |
CenterOfMass = thermo.getCom(); |
| 211 |
|
if (evaluator_.isDynamic()) { |
| 212 |
|
seleMan_.setSelectionSet(evaluator_.evaluate()); |
| 213 |
|
} |
| 305 |
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} |
| 306 |
|
} |
| 307 |
|
|
| 308 |
< |
w_hat[l] = w[l] / pow(q2[l], 1.5); |
| 308 |
> |
w_hat[l] = w[l] / pow(q2[l], RealType(1.5)); |
| 309 |
|
} |
| 310 |
|
|
| 311 |
|
collectHistogram(q_l, w_hat, distCOM); |
