| 291 |
|
kineticFlux_ = 0.0; |
| 292 |
|
} |
| 293 |
|
if (hasMomentumFluxVector) { |
| 294 |
< |
momentumFluxVector_ = rnemdParams->getMomentumFluxVector(); |
| 294 |
> |
std::vector<RealType> mf = rnemdParams->getMomentumFluxVector(); |
| 295 |
> |
if (mf.size() != 3) { |
| 296 |
> |
sprintf(painCave.errMsg, |
| 297 |
> |
"RNEMD: Incorrect number of parameters specified for momentumFluxVector.\n" |
| 298 |
> |
"\tthere should be 3 parameters, but %lu were specified.\n", |
| 299 |
> |
mf.size()); |
| 300 |
> |
painCave.isFatal = 1; |
| 301 |
> |
simError(); |
| 302 |
> |
} |
| 303 |
> |
momentumFluxVector_.x() = mf[0]; |
| 304 |
> |
momentumFluxVector_.y() = mf[1]; |
| 305 |
> |
momentumFluxVector_.z() = mf[2]; |
| 306 |
|
} else { |
| 307 |
|
momentumFluxVector_ = V3Zero; |
| 308 |
|
if (hasMomentumFlux) { |
| 328 |
|
} |
| 329 |
|
} |
| 330 |
|
if (hasAngularMomentumFluxVector) { |
| 331 |
< |
angularMomentumFluxVector_ = rnemdParams->getAngularMomentumFluxVector(); |
| 331 |
> |
std::vector<RealType> amf = rnemdParams->getAngularMomentumFluxVector(); |
| 332 |
> |
if (amf.size() != 3) { |
| 333 |
> |
sprintf(painCave.errMsg, |
| 334 |
> |
"RNEMD: Incorrect number of parameters specified for angularMomentumFluxVector.\n" |
| 335 |
> |
"\tthere should be 3 parameters, but %lu were specified.\n", |
| 336 |
> |
amf.size()); |
| 337 |
> |
painCave.isFatal = 1; |
| 338 |
> |
simError(); |
| 339 |
> |
} |
| 340 |
> |
angularMomentumFluxVector_.x() = amf[0]; |
| 341 |
> |
angularMomentumFluxVector_.y() = amf[1]; |
| 342 |
> |
angularMomentumFluxVector_.z() = amf[2]; |
| 343 |
|
} else { |
| 344 |
|
angularMomentumFluxVector_ = V3Zero; |
| 345 |
|
if (hasAngularMomentumFlux) { |
| 370 |
|
} |
| 371 |
|
|
| 372 |
|
if (hasCoordinateOrigin) { |
| 373 |
< |
coordinateOrigin_ = rnemdParams->getCoordinateOrigin(); |
| 373 |
> |
std::vector<RealType> co = rnemdParams->getCoordinateOrigin(); |
| 374 |
> |
if (co.size() != 3) { |
| 375 |
> |
sprintf(painCave.errMsg, |
| 376 |
> |
"RNEMD: Incorrect number of parameters specified for coordinateOrigin.\n" |
| 377 |
> |
"\tthere should be 3 parameters, but %lu were specified.\n", |
| 378 |
> |
co.size()); |
| 379 |
> |
painCave.isFatal = 1; |
| 380 |
> |
simError(); |
| 381 |
> |
} |
| 382 |
> |
coordinateOrigin_.x() = co[0]; |
| 383 |
> |
coordinateOrigin_.y() = co[1]; |
| 384 |
> |
coordinateOrigin_.z() = co[2]; |
| 385 |
|
} else { |
| 386 |
|
coordinateOrigin_ = V3Zero; |
| 387 |
|
} |
| 1788 |
|
#if defined(HAVE_QHULL) |
| 1789 |
|
ConvexHull* surfaceMeshA = new ConvexHull(); |
| 1790 |
|
surfaceMeshA->computeHull(aSites); |
| 1791 |
+ |
cerr << "flag1\n"; |
| 1792 |
|
areaA = surfaceMeshA->getArea(); |
| 1793 |
+ |
cerr << "Flag2 " << areaA << "\n"; |
| 1794 |
|
delete surfaceMeshA; |
| 1795 |
|
#else |
| 1796 |
|
sprintf( painCave.errMsg, |
