| 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 |
|
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 |
|
} |
| 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); |
