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root/OpenMD/branches/development/src/math/ConvexHull.cpp

Comparing:
trunk/src/math/ConvexHull.cpp (file contents), Revision 1411 by gezelter, Wed Feb 24 16:09:21 2010 UTC vs.
branches/development/src/math/ConvexHull.cpp (file contents), Revision 1812 by gezelter, Fri Nov 16 21:18:42 2012 UTC

#	Line 35 | Line 35
35		* [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
36		* [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
37		* [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).
38	<	* [4]  Vardeman & Gezelter, in progress (2009).
38	>	* [4] Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
39	>	* [4] , Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). *
40		*
40	–	*
41		*  ConvexHull.cpp
42		*
43		*  Purpose: To calculate convexhull, hull volume libqhull.
44		*
45		*  Created by Charles F. Vardeman II on 11 Dec 2006.
46		*  @author  Charles F. Vardeman II
47	<	*  @version $Id: ConvexHull.cpp,v 1.21 2009-11-25 20:02:01 gezelter Exp $
47	>	*  @version $Id$
48		*
49		*/
50
#	Line 62 | Line 62
62		#include <mpi.h>
63		#endif
64
65	<	using namespace OpenMD;
65	>	#include "math/qhull.hpp"
66
67		#ifdef HAVE_QHULL
68	<	extern "C"
69	<	{
70	<	#include <qhull/qhull.h>
71	<	#include <qhull/mem.h>
72	<	#include <qhull/qset.h>
73	<	#include <qhull/geom.h>
74	<	#include <qhull/merge.h>
75	<	#include <qhull/poly.h>
76	<	#include <qhull/io.h>
77	<	#include <qhull/stat.h>
78	<	}
68	>	using namespace OpenMD;
69
70		ConvexHull::ConvexHull() : Hull(), dim_(3), options_("qhull Qt Pp") {
71		}
#	Line 97 | Line 87 | void ConvexHull::computeHull(std::vector<StuntDouble*>
87		// Copy the positon vector into a points vector for qhull.
88		std::vector<StuntDouble*>::iterator SD;
89		int i = 0;
90	+
91		for (SD =bodydoubles.begin(); SD != bodydoubles.end(); ++SD){
92		Vector3d pos = (*SD)->getPos();
93		ptArray[dim_ * i] = pos.x();
#	Line 214 | Line 205 | void ConvexHull::computeHull(std::vector<StuntDouble*>
205		} //qh_new_qhull
206
207		#endif
208	+
209		intPoint = qh interior_point;
210		RealType calcvol = 0.0;
211		FORALLfacets {
#	Line 274 | Line 266 | void ConvexHull::computeHull(std::vector<StuntDouble*>
266
267		face.addVertices(p[0], p[1], p[2]);
268		face.setFacetMass(faceMass);
269	<	face.setFacetVelocity(faceVel/3.0);
269	>	face.setFacetVelocity(faceVel / RealType(3.0));
270		/*
271		RealType comparea = face.computeArea();
272		realT calcarea = qh_facetarea (facet);

Comparing:
trunk/src/math/ConvexHull.cpp (property svn:keywords), Revision 1411 by gezelter, Wed Feb 24 16:09:21 2010 UTC vs.
branches/development/src/math/ConvexHull.cpp (property svn:keywords), Revision 1812 by gezelter, Fri Nov 16 21:18:42 2012 UTC

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