| 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 |
|
|
| 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 |
|
} |
| 204 |
|
} //qh_new_qhull |
| 205 |
|
|
| 206 |
|
#endif |
| 207 |
+ |
|
| 208 |
|
intPoint = qh interior_point; |
| 209 |
|
RealType calcvol = 0.0; |
| 210 |
|
FORALLfacets { |
| 265 |
|
|
| 266 |
|
face.addVertices(p[0], p[1], p[2]); |
| 267 |
|
face.setFacetMass(faceMass); |
| 268 |
< |
face.setFacetVelocity(faceVel/3.0); |
| 268 |
> |
face.setFacetVelocity(faceVel / RealType(3.0)); |
| 269 |
|
/* |
| 270 |
|
RealType comparea = face.computeArea(); |
| 271 |
|
realT calcarea = qh_facetarea (facet); |
