--- trunk/src/math/AlphaHull.cpp 2010/01/15 20:46:49 1404 +++ branches/development/src/math/AlphaHull.cpp 2012/01/06 19:03:05 1668 @@ -35,16 +35,16 @@ * [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). * [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). - * [4] Vardeman & Gezelter, in progress (2009). + * [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). + * [4] , Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). * * - * * AlphaHull.cpp * * Purpose: To calculate Alpha hull, hull volume libqhull. * * Created by Charles F. Vardeman II on 11 Dec 2006. * @author Charles F. Vardeman II - * @version $Id: ConvexHull.cpp,v 1.21 2009-11-25 20:02:01 gezelter Exp $ + * @version $Id$ * */ @@ -68,7 +68,7 @@ extern "C" #ifdef HAVE_QHULL extern "C" { -#include +#include #include #include #include @@ -358,7 +358,7 @@ void AlphaHull::computeHull(std::vector facetlist.push_back(virtexlist); face.addVertices(p[0],p[1],p[2]); face.setFacetMass(faceMass); - face.setFacetVelocity(faceVel/3.0); + face.setFacetVelocity(faceVel / RealType(3.0)); RealType area = face.getArea(); area_ += area;