--- trunk/src/math/ConvexHull.cpp 2010/02/24 16:09:21 1411 +++ branches/development/src/math/ConvexHull.cpp 2012/04/24 20:40:04 1704 @@ -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). * * - * * ConvexHull.cpp * * Purpose: To calculate convexhull, 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 $Id$ * */ @@ -62,20 +62,10 @@ #include #endif -using namespace OpenMD; +#include "math/qhull.hpp" #ifdef HAVE_QHULL -extern "C" -{ -#include -#include -#include -#include -#include -#include -#include -#include -} +using namespace OpenMD; ConvexHull::ConvexHull() : Hull(), dim_(3), options_("qhull Qt Pp") { } @@ -274,7 +264,7 @@ void ConvexHull::computeHull(std::vector face.addVertices(p[0], p[1], p[2]); face.setFacetMass(faceMass); - face.setFacetVelocity(faceVel/3.0); + face.setFacetVelocity(faceVel / RealType(3.0)); /* RealType comparea = face.computeArea(); realT calcarea = qh_facetarea (facet);