--- trunk/src/selection/HullFinder.cpp 2013/12/05 18:19:26 1953 +++ trunk/src/selection/HullFinder.cpp 2015/02/20 15:12:07 2056 @@ -53,12 +53,14 @@ namespace OpenMD { nObjects_.push_back(info_->getNGlobalBends()); nObjects_.push_back(info_->getNGlobalTorsions()); nObjects_.push_back(info_->getNGlobalInversions()); + nObjects_.push_back(info_->getNGlobalMolecules()); stuntdoubles_.resize(nObjects_[STUNTDOUBLE]); bonds_.resize(nObjects_[BOND]); bends_.resize(nObjects_[BEND]); torsions_.resize(nObjects_[TORSION]); inversions_.resize(nObjects_[INVERSION]); + molecules_.resize(nObjects_[MOLECULE]); SimInfo::MoleculeIterator mi; Molecule::IntegrableObjectIterator ioi; @@ -80,7 +82,9 @@ namespace OpenMD { for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) { - + + molecules_[mol->getGlobalIndex()] = mol; + // Hull is constructed from all known integrable objects. for (sd = mol->beginIntegrableObject(ioi); sd != NULL; @@ -158,6 +162,7 @@ namespace OpenMD { } } } + surfaceArea_ = surfaceMesh_->getArea(); return ssResult; }