| 200 |
|
const double e_convert = 4.184e-4; |
| 201 |
|
|
| 202 |
|
double molmass, volume; |
| 203 |
< |
double vcom[3], pcom[3], fcom[3], scaled[3]; |
| 203 |
> |
double vcom[3]; |
| 204 |
|
double p_local[9], p_global[9]; |
| 205 |
< |
int i, j, k, nMols; |
| 206 |
< |
Molecule* molecules; |
| 205 |
> |
int i, j, k; |
| 206 |
|
|
| 208 |
– |
nMols = info->n_mol; |
| 209 |
– |
molecules = info->molecules; |
| 210 |
– |
//tau = info->tau; |
| 211 |
– |
|
| 212 |
– |
// use velocities of molecular centers of mass and molecular masses: |
| 207 |
|
for (i=0; i < 9; i++) { |
| 208 |
|
p_local[i] = 0.0; |
| 209 |
|
p_global[i] = 0.0; |
| 210 |
|
} |
| 211 |
|
|
| 212 |
+ |
// use velocities of integrableObjects and their masses: |
| 213 |
+ |
|
| 214 |
|
for (i=0; i < info->integrableObjects.size(); i++) { |
| 215 |
|
|
| 216 |
|
molmass = info->integrableObjects[i]->getMass(); |
| 217 |
|
|
| 218 |
|
info->integrableObjects[i]->getVel(vcom); |
| 223 |
– |
info->integrableObjects[i]->getPos(pcom); |
| 224 |
– |
info->integrableObjects[i]->getFrc(fcom); |
| 225 |
– |
|
| 226 |
– |
matVecMul3(info->HmatInv, pcom, scaled); |
| 227 |
– |
|
| 228 |
– |
for(j=0; j<3; j++) |
| 229 |
– |
scaled[j] -= roundMe(scaled[j]); |
| 230 |
– |
|
| 231 |
– |
// calc the wrapped real coordinates from the wrapped scaled coordinates |
| 232 |
– |
|
| 233 |
– |
matVecMul3(info->Hmat, scaled, pcom); |
| 219 |
|
|
| 220 |
|
p_local[0] += molmass * (vcom[0] * vcom[0]); |
| 221 |
|
p_local[1] += molmass * (vcom[0] * vcom[1]); |
| 226 |
|
p_local[6] += molmass * (vcom[2] * vcom[0]); |
| 227 |
|
p_local[7] += molmass * (vcom[2] * vcom[1]); |
| 228 |
|
p_local[8] += molmass * (vcom[2] * vcom[2]); |
| 229 |
< |
|
| 229 |
> |
|
| 230 |
|
} |
| 231 |
|
|
| 232 |
|
// Get total for entire system from MPI. |
| 233 |
< |
|
| 233 |
> |
|
| 234 |
|
#ifdef IS_MPI |
| 235 |
|
MPI_Allreduce(p_local,p_global,9,MPI_DOUBLE, MPI_SUM, MPI_COMM_WORLD); |
| 236 |
|
#else |
| 241 |
|
|
| 242 |
|
volume = this->getVolume(); |
| 243 |
|
|
| 244 |
+ |
|
| 245 |
+ |
|
| 246 |
|
for(i = 0; i < 3; i++) { |
| 247 |
|
for (j = 0; j < 3; j++) { |
| 248 |
|
k = 3*i + j; |
