| 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 { |
| 167 |
|
RealType costheta; |
| 168 |
|
RealType phi; |
| 169 |
|
RealType r; |
| 169 |
– |
RealType dist; |
| 170 |
|
Vector3d rCOM; |
| 171 |
|
RealType distCOM; |
| 172 |
|
Vector3d pos; |
| 183 |
|
std::vector<ComplexType> W_hat; |
| 184 |
|
int nBonds, Nbonds; |
| 185 |
|
SphericalHarmonic sphericalHarmonic; |
| 186 |
< |
int i, j; |
| 187 |
< |
|
| 186 |
> |
int i; |
| 187 |
> |
|
| 188 |
|
DumpReader reader(info_, dumpFilename_); |
| 189 |
|
int nFrames = reader.getNFrames(); |
| 190 |
|
frameCounter_ = 0; |
| 191 |
|
|
| 192 |
+ |
Thermo thermo(info_); |
| 193 |
+ |
|
| 194 |
|
q_l.resize(lMax_+1); |
| 195 |
|
q2.resize(lMax_+1); |
| 196 |
|
w.resize(lMax_+1); |
| 206 |
|
reader.readFrame(istep); |
| 207 |
|
frameCounter_++; |
| 208 |
|
currentSnapshot_ = info_->getSnapshotManager()->getCurrentSnapshot(); |
| 209 |
< |
CenterOfMass = info_->getCom(); |
| 209 |
> |
CenterOfMass = thermo.getCom(); |
| 210 |
|
if (evaluator_.isDynamic()) { |
| 211 |
|
seleMan_.setSelectionSet(evaluator_.evaluate()); |
| 212 |
|
} |
| 304 |
|
} |
| 305 |
|
} |
| 306 |
|
|
| 307 |
< |
w_hat[l] = w[l] / pow(q2[l], 1.5); |
| 307 |
> |
w_hat[l] = w[l] / pow(q2[l], RealType(1.5)); |
| 308 |
|
} |
| 309 |
|
|
| 310 |
|
collectHistogram(q_l, w_hat, distCOM); |
