| 35 |
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* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
| 36 |
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* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
| 37 |
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* [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 |
|
* AlphaHull.cpp |
| 42 |
|
* |
| 43 |
|
* Purpose: To calculate Alpha hull, hull volume libqhull. |
| 44 |
|
* |
| 45 |
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* Created by Charles F. Vardeman II on 11 Dec 2006. |
| 46 |
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* @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 |
|
|
| 58 |
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#include <utility> |
| 59 |
|
#include "math/AlphaHull.hpp" |
| 60 |
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#include "utils/simError.h" |
| 61 |
– |
|
| 61 |
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#ifdef IS_MPI |
| 62 |
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#include <mpi.h> |
| 63 |
|
#endif |
| 64 |
+ |
#include "math/qhull.hpp" |
| 65 |
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|
| 66 |
|
using namespace OpenMD; |
| 67 |
|
|
| 68 |
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#ifdef HAVE_QHULL |
| 69 |
– |
extern "C" |
| 70 |
– |
{ |
| 71 |
– |
#include <qhull/qhull.h> |
| 72 |
– |
#include <qhull/mem.h> |
| 73 |
– |
#include <qhull/qset.h> |
| 74 |
– |
#include <qhull/geom.h> |
| 75 |
– |
#include <qhull/merge.h> |
| 76 |
– |
#include <qhull/poly.h> |
| 77 |
– |
#include <qhull/io.h> |
| 78 |
– |
#include <qhull/stat.h> |
| 79 |
– |
} |
| 69 |
|
double calculate_circumradius(pointT* p0,pointT* p1,pointT* p2, int dim); |
| 70 |
|
|
| 71 |
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AlphaHull::AlphaHull(double alpha) : Hull(), dim_(3), alpha_(alpha), options_("qhull d QJ Tcv Pp") { |
| 347 |
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facetlist.push_back(virtexlist); |
| 348 |
|
face.addVertices(p[0],p[1],p[2]); |
| 349 |
|
face.setFacetMass(faceMass); |
| 350 |
< |
face.setFacetVelocity(faceVel/3.0); |
| 350 |
> |
face.setFacetVelocity(faceVel / RealType(3.0)); |
| 351 |
|
|
| 352 |
|
RealType area = face.getArea(); |
| 353 |
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area_ += area; |
