--- branches/development/src/brains/Thermo.cpp 2013/04/29 17:53:48 1867 +++ branches/development/src/brains/Thermo.cpp 2013/05/15 15:09:35 1874 @@ -233,7 +233,7 @@ namespace OpenMD { kinetic *= 0.5; eTemp = (2.0 * kinetic) / - (info_->getNFluctuatingCharges() * PhysicalConstants::kb ); + (info_->getNFluctuatingCharges() * PhysicalConstants::kb ); snap->setElectronicTemperature(eTemp); } @@ -920,12 +920,11 @@ namespace OpenMD { } RealType Thermo::getHullVolume(){ +#ifdef HAVE_QHULL Snapshot* snap = info_->getSnapshotManager()->getCurrentSnapshot(); - -#ifdef HAVE_QHULL if (!snap->hasHullVolume) { Hull* surfaceMesh_; - + Globals* simParams = info_->getSimParams(); const std::string ht = simParams->getHULL_Method(); @@ -957,10 +956,10 @@ namespace OpenMD { // Compute surface Mesh surfaceMesh_->computeHull(localSites_); snap->setHullVolume(surfaceMesh_->getVolume()); - + delete surfaceMesh_; } - + return snap->getHullVolume(); #else return 0.0;