# | Line 34 | Line 34 | |
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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). |
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 | * | |
# | Line 80 | Line 80 | void ConvexHull::computeHull(std::vector<StuntDouble*> | |
80 | facetT *facet; | |
81 | setT *vertices; | |
82 | int curlong, totlong; | |
83 | < | pointT *intPoint; |
83 | > | // pointT *intPoint; |
84 | ||
85 | std::vector<double> ptArray(numpoints*dim_); | |
86 | ||
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 204 | Line 205 | void ConvexHull::computeHull(std::vector<StuntDouble*> | |
205 | } //qh_new_qhull | |
206 | ||
207 | #endif | |
208 | < | intPoint = qh interior_point; |
209 | < | RealType calcvol = 0.0; |
208 | > | // commented out below, so comment out here also. |
209 | > | // intPoint = qh interior_point; |
210 | > | // RealType calcvol = 0.0; |
211 | FORALLfacets { | |
212 | Triangle face; | |
213 | //Qhull sets the unit normal in facet->normal | |
# | Line 282 | Line 284 | void ConvexHull::computeHull(std::vector<StuntDouble*> | |
284 | qh_getarea(qh facet_list); | |
285 | volume_ = qh totvol; | |
286 | area_ = qh totarea; | |
287 | < | // std::cout << "My volume is: " << calcvol << " qhull volume is:" << volume_ << std::endl; |
287 | > | // std::cout << " qhull volume is:" << volume_ << std::endl; |
288 | qh_freeqhull(!qh_ALL); | |
289 | qh_memfreeshort(&curlong, &totlong); | |
290 | if (curlong || totlong) { |
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+ | Added lines |
< | Changed lines |
> | Changed lines |