| 277 |
|
// do some sanity checking |
| 278 |
|
|
| 279 |
|
int selectionCount = seleMan_.getSelectionCount(); |
| 280 |
+ |
|
| 281 |
|
int nIntegrable = info->getNGlobalIntegrableObjects(); |
| 282 |
|
|
| 283 |
|
if (selectionCount > nIntegrable) { |
| 914 |
|
|
| 915 |
|
if ((c > 0.81) && (c < 1.21)) {//restrict scaling coefficients |
| 916 |
|
c = sqrt(c); |
| 917 |
< |
//std::cerr << "cold slab scaling coefficient: " << c << endl; |
| 917 |
< |
//now convert to hotBin coefficient |
| 917 |
> |
|
| 918 |
|
RealType w = 0.0; |
| 919 |
|
if (rnemdFluxType_ == rnemdFullKE) { |
| 920 |
|
x = 1.0 + px * (1.0 - c); |
| 952 |
|
} |
| 953 |
|
} |
| 954 |
|
w = sqrt(w); |
| 955 |
– |
// std::cerr << "xh= " << x << "\tyh= " << y << "\tzh= " << z |
| 956 |
– |
// << "\twh= " << w << endl; |
| 955 |
|
for (sdi = hotBin.begin(); sdi != hotBin.end(); sdi++) { |
| 956 |
|
if (rnemdFluxType_ == rnemdFullKE) { |
| 957 |
|
vel = (*sdi)->getVel(); |
| 1260 |
|
|
| 1261 |
|
if (inA) { |
| 1262 |
|
hotBin.push_back(sd); |
| 1265 |
– |
//std::cerr << "before, velocity = " << vel << endl; |
| 1263 |
|
Ph += mass * vel; |
| 1267 |
– |
//std::cerr << "after, velocity = " << vel << endl; |
| 1264 |
|
Mh += mass; |
| 1265 |
|
Kh += mass * vel.lengthSquare(); |
| 1266 |
|
if (rnemdFluxType_ == rnemdFullKE) { |
| 1308 |
|
|
| 1309 |
|
Kh *= 0.5; |
| 1310 |
|
Kc *= 0.5; |
| 1315 |
– |
|
| 1316 |
– |
// std::cerr << "Mh= " << Mh << "\tKh= " << Kh << "\tMc= " << Mc |
| 1317 |
– |
// << "\tKc= " << Kc << endl; |
| 1318 |
– |
// std::cerr << "Ph= " << Ph << "\tPc= " << Pc << endl; |
| 1311 |
|
|
| 1312 |
|
#ifdef IS_MPI |
| 1313 |
|
MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &Ph[0], 3, MPI::REALTYPE, MPI::SUM); |
| 1339 |
|
if (hDenominator > 0.0) { |
| 1340 |
|
RealType h = sqrt(hNumerator / hDenominator); |
| 1341 |
|
if ((h > 0.9) && (h < 1.1)) { |
| 1342 |
< |
// std::cerr << "cold slab scaling coefficient: " << c << "\n"; |
| 1351 |
< |
// std::cerr << "hot slab scaling coefficient: " << h << "\n"; |
| 1342 |
> |
|
| 1343 |
|
vector<StuntDouble*>::iterator sdi; |
| 1344 |
|
Vector3d vel; |
| 1345 |
|
for (sdi = coldBin.begin(); sdi != coldBin.end(); sdi++) { |
| 1414 |
|
|
| 1415 |
|
seleMan_.setSelectionSet(evaluator_.evaluate()); |
| 1416 |
|
|
| 1417 |
< |
int selei; |
| 1417 |
> |
int selei(0); |
| 1418 |
|
StuntDouble* sd; |
| 1419 |
|
int idx; |
| 1420 |
|
|
| 1440 |
|
sd != NULL; |
| 1441 |
|
sd = mol->nextIntegrableObject(iiter)) |
| 1442 |
|
*/ |
| 1443 |
+ |
|
| 1444 |
|
for (sd = seleMan_.beginSelected(selei); sd != NULL; |
| 1445 |
|
sd = seleMan_.nextSelected(selei)) { |
| 1446 |
< |
|
| 1446 |
> |
|
| 1447 |
|
idx = sd->getLocalIndex(); |
| 1448 |
|
|
| 1449 |
|
Vector3d pos = sd->getPos(); |
| 1460 |
|
// The modulo operator is used to wrap the case when we are |
| 1461 |
|
// beyond the end of the bins back to the beginning. |
| 1462 |
|
int binNo = int(nBins_ * (pos.z() / hmat(2,2) + 0.5)) % nBins_; |
| 1463 |
< |
|
| 1463 |
> |
|
| 1464 |
|
RealType mass = sd->getMass(); |
| 1465 |
|
Vector3d vel = sd->getVel(); |
| 1466 |
|
|
| 1491 |
|
} |
| 1492 |
|
} |
| 1493 |
|
|
| 1502 |
– |
|
| 1494 |
|
#ifdef IS_MPI |
| 1495 |
|
MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &binCount[0], |
| 1496 |
|
nBins_, MPI::INT, MPI::SUM); |
| 1523 |
|
|
| 1524 |
|
temp = 2.0 * binKE[i] / (binDOF[i] * PhysicalConstants::kb * |
| 1525 |
|
PhysicalConstants::energyConvert); |
| 1526 |
< |
|
| 1526 |
> |
|
| 1527 |
|
for (unsigned int j = 0; j < outputMask_.size(); ++j) { |
| 1528 |
|
if(outputMask_[j]) { |
| 1529 |
|
switch(j) { |
