--- trunk/src/applications/staticProps/NanoVolume.cpp 2009/11/25 20:02:06 1390 +++ trunk/src/applications/staticProps/NanoVolume.cpp 2012/08/22 02:28:28 1782 @@ -1,4 +1,4 @@ -/* Copyright (c) 2006 The University of Notre Dame. All Rights Reserved. +/* Copyright (c) 2006, 2009, 2010 The University of Notre Dame. All Rights Reserved. * * The University of Notre Dame grants you ("Licensee") a * non-exclusive, royalty free, license to use, modify and @@ -35,19 +35,20 @@ * [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). * * - * * NanoVolume.cpp * * Created by Charles F. Vardeman II on 14 Dec 2006. * @author Charles F. Vardeman II - * @version $Id: NanoVolume.cpp,v 1.10 2009-11-25 20:01:59 gezelter Exp $ + * @version $Id$ * */ #include "applications/staticProps/NanoVolume.hpp" #include "math/ConvexHull.hpp" +#include "math/AlphaHull.hpp" #include "utils/simError.h" #include "io/DumpReader.hpp" #include "primitives/Molecule.hpp" @@ -83,7 +84,8 @@ void NanoVolume::process() { int i,j; #ifdef HAVE_QHULL - ConvexHull* thishull = new ConvexHull(); + //ConvexHull* thishull = new ConvexHull(); + AlphaHull* thishull = new AlphaHull(2.0); #endif DumpReader reader(info_, dumpFilename_);