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* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
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* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
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* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
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* [4] Vardeman & Gezelter, in progress (2009). |
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* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
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* [4] , Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). * |
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* |
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– |
* |
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* ConvexHull.cpp |
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* |
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* Purpose: To calculate convexhull, hull volume libqhull. |
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* |
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* Created by Charles F. Vardeman II on 11 Dec 2006. |
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* @author Charles F. Vardeman II |
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* @version $Id: ConvexHull.cpp,v 1.21 2009-11-25 20:02:01 gezelter Exp $ |
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* @version $Id$ |
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* |
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*/ |
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|
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#ifdef HAVE_QHULL |
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extern "C" |
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{ |
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< |
#include <qhull/qhull.h> |
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> |
#include <qhull/libqhull.h> |
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#include <qhull/mem.h> |
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#include <qhull/qset.h> |
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#include <qhull/geom.h> |
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face.addVertices(p[0], p[1], p[2]); |
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face.setFacetMass(faceMass); |
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face.setFacetVelocity(faceVel/3.0); |
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face.setFacetVelocity(faceVel / RealType(3.0)); |
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/* |
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RealType comparea = face.computeArea(); |
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realT calcarea = qh_facetarea (facet); |