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root/OpenMD/trunk/src/applications/staticProps/NanoVolume.cpp

Comparing trunk/src/applications/staticProps/NanoVolume.cpp (file contents):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 1879 by gezelter, Sun Jun 16 15:15:42 2013 UTC

#	Line 1 | Line 1
1	<	/* Copyright (c) 2006 The University of Notre Dame. All Rights Reserved.
1	>	/* Copyright (c) 2006, 2009, 2010 The University of Notre Dame. All Rights Reserved.
2		*
3		* The University of Notre Dame grants you ("Licensee") a
4		* non-exclusive, royalty free, license to use, modify and
#	Line 34 | Line 34
34		*
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).
37	>	* [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
38	>	* [4] Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
39	>	* [4] , Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). *
40		*
40	–	*
41		*  NanoVolume.cpp
42		*
43		*  Created by Charles F. Vardeman II on 14 Dec 2006.
44		*  @author  Charles F. Vardeman II
45	<	*  @version $Id: NanoVolume.cpp,v 1.10 2009-11-25 20:01:59 gezelter Exp $
45	>	*  @version $Id$
46		*
47		*/
48
49		#include "applications/staticProps/NanoVolume.hpp"
50	+	#if defined(HAVE_QHULL)
51		#include "math/ConvexHull.hpp"
52	+	#include "math/AlphaHull.hpp"
53	+	#endif
54		#include "utils/simError.h"
55		#include "io/DumpReader.hpp"
56		#include "primitives/Molecule.hpp"
#	Line 82 | Line 85 | void NanoVolume::process() {
85		Vector3d vec;
86		int i,j;
87
88	<	#ifdef HAVE_QHULL
89	<	ConvexHull* thishull = new ConvexHull();
87	<	#endif
88	>	//ConvexHull* thishull = new ConvexHull();
89	>	AlphaHull* thishull = new AlphaHull(2.0);
90
91		DumpReader reader(info_, dumpFilename_);
92		int nFrames = reader.getNFrames();
#	Line 153 | Line 155 | void NanoVolume::process() {
155		sprintf(painCave.errMsg, "NanoVolume: qhull support was not compiled in!\n");
156		painCave.isFatal = 1;
157		simError();
156	–
158		#endif
159
160		}

Comparing trunk/src/applications/staticProps/NanoVolume.cpp (property svn:keywords):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 1879 by gezelter, Sun Jun 16 15:15:42 2013 UTC

#	Line 0 | Line 1
1	+	Author Id Revision Date

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