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Comparing trunk/src/math/ConvexHull.cpp (file contents):
Revision 1316 by chuckv, Fri Nov 14 15:44:34 2008 UTC vs.
Revision 1404 by chuckv, Fri Jan 15 20:46:49 2010 UTC

# Line 1 | Line 1
1 < /* Copyright (c) 2008 The University of Notre Dame. All Rights Reserved.
1 > /* Copyright (c) 2008, 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
5   * redistribute this software in source and binary code form, provided
6   * that the following conditions are met:
7   *
8 < * 1. Acknowledgement of the program authors must be made in any
9 < *    publication of scientific results based in part on use of the
10 < *    program.  An acceptable form of acknowledgement is citation of
11 < *    the article in which the program was described (Matthew
12 < *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
13 < *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
14 < *    Parallel Simulation Engine for Molecular Dynamics,"
15 < *    J. Comput. Chem. 26, pp. 252-271 (2005))
16 < *
17 < * 2. Redistributions of source code must retain the above copyright
8 > * 1. Redistributions of source code must retain the above copyright
9   *    notice, this list of conditions and the following disclaimer.
10   *
11 < * 3. Redistributions in binary form must reproduce the above copyright
11 > * 2. Redistributions in binary form must reproduce the above copyright
12   *    notice, this list of conditions and the following disclaimer in the
13   *    documentation and/or other materials provided with the
14   *    distribution.
# Line 37 | Line 28
28   * University of Notre Dame has been advised of the possibility of
29   * such damages.
30   *
31 + * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
32 + * research, please cite the appropriate papers when you publish your
33 + * work.  Good starting points are:
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).                        
39   *
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 1.13 2008-11-14 15:44:34 chuckv Exp $
47 > *  @version $Id: ConvexHull.cpp,v 1.21 2009-11-25 20:02:01 gezelter Exp $
48   *
49   */
50  
51   /* Standard includes independent of library */
52 +
53   #include <iostream>
54   #include <fstream>
55   #include <list>
# Line 57 | Line 58
58   #include "math/ConvexHull.hpp"
59   #include "utils/simError.h"
60  
61 + #ifdef IS_MPI
62 + #include <mpi.h>
63 + #endif
64  
65 < using namespace oopse;
65 > using namespace OpenMD;
66  
67 < /* CGAL version of convex hull first then QHULL */
68 < #ifdef HAVE_CGAL
69 < //#include <CGAL/Homogeneous.h>
70 < #include <CGAL/basic.h>
71 < //#include <CGAL/Simple_cartesian.h>
72 < #include <CGAL/Cartesian.h>
73 < #include <CGAL/Origin.h>
74 < #include <CGAL/Exact_predicates_exact_constructions_kernel.h>
75 < #include <CGAL/Convex_hull_traits_3.h>
76 < #include <CGAL/convex_hull_3.h>
77 < #include <CGAL/Polyhedron_traits_with_normals_3.h>
78 < #include <CGAL/Polyhedron_3.h>
75 < #include <CGAL/double.h>
76 < #include <CGAL/number_utils.h>
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 > }
79  
80 + ConvexHull::ConvexHull() : Hull(), dim_(3), options_("qhull Qt Pp") {
81 + }
82  
83 < //#include <CGAL/Quotient.h>
84 < #include <CGAL/MP_Float.h>
85 < //#include <CGAL/Lazy_exact_nt.h>
83 > void ConvexHull::computeHull(std::vector<StuntDouble*> bodydoubles) {
84 >
85 >  int numpoints = bodydoubles.size();
86  
87 +  Triangles_.clear();
88 +  
89 +  vertexT *vertex, **vertexp;
90 +  facetT *facet;
91 +  setT *vertices;
92 +  int curlong, totlong;
93 +  pointT *intPoint;
94 +  
95 +  std::vector<double> ptArray(numpoints*dim_);
96  
97 +  // Copy the positon vector into a points vector for qhull.
98 +  std::vector<StuntDouble*>::iterator SD;
99 +  int i = 0;
100 +  for (SD =bodydoubles.begin(); SD != bodydoubles.end(); ++SD){
101 +    Vector3d pos = (*SD)->getPos();      
102 +    ptArray[dim_ * i] = pos.x();
103 +    ptArray[dim_ * i + 1] = pos.y();
104 +    ptArray[dim_ * i + 2] = pos.z();
105 +    i++;
106 +  }
107 +  
108 +  boolT ismalloc = False;
109 +  /* Clean up memory from previous convex hull calculations*/
110 +  
111 +  if (qh_new_qhull(dim_, numpoints, &ptArray[0], ismalloc,
112 +                   const_cast<char *>(options_.c_str()), NULL, stderr)) {
113  
114 < typedef CGAL::MP_Float RT;
115 < //typedef double RT;
116 < //typedef CGAL::Homogeneous<RT>                     K;
117 < typedef CGAL::Exact_predicates_exact_constructions_kernel K;
118 < typedef K::Vector_3                               Vector_3;
90 < //typedef CGAL::Convex_hull_traits_3<K>             Traits;
91 < typedef CGAL::Polyhedron_traits_with_normals_3<K> Traits;
92 < //typedef Traits::Polyhedron_3                      Polyhedron_3;
93 < typedef CGAL::Polyhedron_3<Traits>                     Polyhedron_3;
94 < typedef K::Point_3                                Point_3;
114 >    sprintf(painCave.errMsg, "ConvexHull: Qhull failed to compute convex hull");
115 >    painCave.isFatal = 1;
116 >    simError();
117 >    
118 >  } //qh_new_qhull
119  
120  
121 < typedef Polyhedron_3::HalfedgeDS             HalfedgeDS;
122 < typedef Polyhedron_3::Facet_iterator                   Facet_iterator;
123 < typedef Polyhedron_3::Halfedge_around_facet_circulator Halfedge_facet_circulator;
124 < typedef Polyhedron_3::Halfedge_handle Halfedge_handle;
125 < typedef Polyhedron_3::Facet_iterator Facet_iterator;
126 < typedef Polyhedron_3::Plane_iterator Plane_iterator;
103 < typedef Polyhedron_3::Vertex_iterator Vertex_iterator;
104 < typedef Polyhedron_3::Vertex_handle Vertex_handle;
105 < typedef Polyhedron_3::Point_iterator Point_iterator;
106 <
121 > #ifdef IS_MPI
122 >  //If we are doing the mpi version, set up some vectors for data communication
123 >  
124 >  int nproc = MPI::COMM_WORLD.Get_size();
125 >  int myrank = MPI::COMM_WORLD.Get_rank();
126 >  int localHullSites = 0;
127  
128 +  std::vector<int> hullSitesOnProc(nproc, 0);
129 +  std::vector<int> coordsOnProc(nproc, 0);
130 +  std::vector<int> displacements(nproc, 0);
131 +  std::vector<int> vectorDisplacements(nproc, 0);
132  
133 < class Enriched_Point_3 : public K::Point_3{
134 < public:
135 <  Enriched_Point_3(double x,double y,double z) : K::Point_3(x,y,z), yupMyPoint(false), mySD(NULL) {}
133 >  std::vector<double> coords;
134 >  std::vector<double> vels;
135 >  std::vector<int> indexMap;
136 >  std::vector<double> masses;
137  
138 <  bool isMyPoint() const{ return yupMyPoint; }
139 <  void myPoint(){ yupMyPoint = true; }
140 <  void setSD(StuntDouble* SD){mySD = SD;}
141 <  StuntDouble* getStuntDouble(){return mySD;}
117 < private:
118 <  bool yupMyPoint;
119 <  StuntDouble* mySD;
138 >  FORALLvertices{
139 >    localHullSites++;
140 >    
141 >    int idx = qh_pointid(vertex->point);
142  
143 < };
143 >    indexMap.push_back(idx);
144  
145 +    coords.push_back(ptArray[dim_  * idx]);
146 +    coords.push_back(ptArray[dim_  * idx + 1]);
147 +    coords.push_back(ptArray[dim_  * idx + 2]);
148  
149 +    StuntDouble* sd = bodydoubles[idx];
150  
151 +    Vector3d vel = sd->getVel();
152 +    vels.push_back(vel.x());
153 +    vels.push_back(vel.y());
154 +    vels.push_back(vel.z());
155  
156 <
127 <    // compare Point_3's... used in setting up the STL map from points to indices
128 < template <typename Pt3>
129 < struct Point_3_comp {
130 <  bool operator() (const Pt3 & p, const Pt3 & q) const {
131 <    return CGAL::lexicographically_xyz_smaller(p,q); // this is defined inline & hence we had to create fn object & not ptrfun
156 >    masses.push_back(sd->getMass());
157    }
133 – };
158  
159 < // coordinate-based hashing inefficient but can we do better if pts are copied?
160 < typedef std::map<Point_3, StuntDouble* ,Point_3_comp<Point_3> > ptMapType;
159 >  MPI::COMM_WORLD.Allgather(&localHullSites, 1, MPI::INT, &hullSitesOnProc[0],
160 >                            1, MPI::INT);
161  
162 < #ifdef IS_MPI
163 < struct {
164 <  double x,y,z;
165 < } surfacePt;
166 < #endif
162 >  int globalHullSites = 0;
163 >  for (int iproc = 0; iproc < nproc; iproc++){
164 >    globalHullSites += hullSitesOnProc[iproc];
165 >    coordsOnProc[iproc] = dim_ * hullSitesOnProc[iproc];
166 >  }
167  
168 < ConvexHull::ConvexHull() : Hull(){
169 <  //If we are doing the mpi version, set up some vectors for data communication
170 < #ifdef IS_MPI
168 >  displacements[0] = 0;
169 >  vectorDisplacements[0] = 0;
170 >  
171 >  for (int iproc = 1; iproc < nproc; iproc++){
172 >    displacements[iproc] = displacements[iproc-1] + hullSitesOnProc[iproc-1];
173 >    vectorDisplacements[iproc] = vectorDisplacements[iproc-1] + coordsOnProc[iproc-1];
174 >  }
175  
176 +  std::vector<double> globalCoords(dim_ * globalHullSites);
177 +  std::vector<double> globalVels(dim_ * globalHullSites);
178 +  std::vector<double> globalMasses(globalHullSites);
179  
180 < nproc_ = MPI::COMM_WORLD.Get_size();
150 < myrank_ = MPI::COMM_WORLD.Get_rank();
151 < NstoProc_ = new int[nproc_];
152 < vecdispls_   = new int[nproc_];
153 < displs_ = new int[nproc_];
154 < // Create a surface point type in MPI to send
155 < surfacePtType = MPI::DOUBLE.Create_contiguous(3);
156 < surfacePtType.Commit();
157 <
158 <
159 < #endif
160 < }
161 <
162 < void ConvexHull::computeHull(std::vector<StuntDouble*> bodydoubles)
163 < {
164 <
165 <  std::vector<Enriched_Point_3> points;
166 <  ptMapType myMap;
167 <  Point_iterator   hc;
168 <  
169 <  // Copy the positon vector into a points vector for cgal.
170 <  std::vector<StuntDouble*>::iterator SD;
171 <
172 <    for (SD =bodydoubles.begin(); SD != bodydoubles.end(); ++SD)
173 <    {
174 <      Vector3d pos = (*SD)->getPos();
175 <      Enriched_Point_3* pt = new Enriched_Point_3(pos.x(),pos.y(),pos.z());
176 <      pt->setSD(*SD);    
177 <      points.push_back(*pt);
178 <      // myMap[pt]=(*SD);
179 <    }
180 >  int count = coordsOnProc[myrank];
181    
182 <  // define object to hold convex hull
183 <  CGAL::Object ch_object_;
184 <  Polyhedron_3 polyhedron;
182 >  MPI::COMM_WORLD.Allgatherv(&coords[0], count, MPI::DOUBLE, &globalCoords[0],
183 >                             &coordsOnProc[0], &vectorDisplacements[0],
184 >                             MPI::DOUBLE);
185  
186 <  // compute convex hull
187 <  
188 <  std::vector<Enriched_Point_3>::iterator testpt;
188 <  
189 <  
190 <
191 <  CGAL::convex_hull_3(points.begin(), points.end(), polyhedron);
192 <
193 <
194 <
195 <  Ns_ = polyhedron.size_of_vertices();
196 <
197 < #ifdef IS_MPI
198 <  /* Gather an array of the number of verticies on each processor */
199 <  
200 <
201 <  surfacePtsGlobal_.clear();
202 <  surfacePtsLocal_.clear();
203 <
204 <  MPI::COMM_WORLD.Allgather(&Ns_,1,MPI::INT,&NstoProc_[0],1,MPI::INT);
205 <
206 <  for (int i = 0; i < nproc_; i++){
207 <    Nsglobal_ += NstoProc_[i];
208 <  }
209 <  /*Reminder ideally, we would like to reserve size for the vectors here*/
210 <  surfacePtsLocal_.reserve(Ns_);
211 <  surfacePtsGlobal_.resize(Nsglobal_);
212 <  //  std::fill(surfacePtsGlobal_.begin(),surfacePtsGlobal_.end(),0);
213 <
214 <  /* Build a displacements array */
215 <  for (int i = 1; i < nproc_; i++){
216 <    vecdispls_[i] = vecdispls_[i-1] + NstoProc_[i-1];
217 <  }
218 <  
219 <  int noffset = vecdispls_[myrank_];
220 <  /* gather the potential hull */
221 <  
222 <  
223 <  for (hc =polyhedron.points_begin();hc != polyhedron.points_end(); ++hc){
224 <    Point_3 mypoint = *hc;
225 <    surfacePt_ mpiSurfacePt;
226 <    mpiSurfacePt.x = CGAL::to_double(mypoint.x());
227 <    mpiSurfacePt.y = CGAL::to_double(mypoint.y());
228 <    mpiSurfacePt.z = CGAL::to_double(mypoint.z());
229 <    surfacePtsLocal_.push_back(mpiSurfacePt);
230 <  }
231 <
232 <  MPI::COMM_WORLD.Allgatherv(&surfacePtsLocal_[0],Ns_,surfacePtType,&surfacePtsGlobal_[0],NstoProc_,vecdispls_,surfacePtType);
233 <  std::vector<surfacePt_>::iterator spt;
234 <  std::vector<Enriched_Point_3> gblpoints;
235 <
236 <  int mine = 0;
237 <  int pointidx = 0;
238 <  for (spt = surfacePtsGlobal_.begin(); spt != surfacePtsGlobal_.end(); ++spt)
239 <    {    
240 <      surfacePt_ thispos = *spt;
241 <      Enriched_Point_3 ept(thispos.x,thispos.y,thispos.z);
242 <      if (mine >= noffset && mine < noffset + Ns_){
243 <        ept.myPoint();
244 <        ept.setSD(points[pointidx].getStuntDouble());
245 <        pointidx++;
246 <      }
247 <      gblpoints.push_back(ept);
248 <
249 <      mine++;
250 <    }
251 <
252 <  /* Compute the global hull */
253 <  polyhedron.clear();
254 <  CGAL::convex_hull_3(gblpoints.begin(), gblpoints.end(), polyhedron);
255 <
256 <
257 < #endif
258 <
259 <
260 <  
261 <  /* Loop over all of the surface triangles and build data structures for atoms and normals*/
262 <  Facet_iterator j;
263 <  area_ = 0;
264 <  for ( j = polyhedron.facets_begin(); j !=polyhedron.facets_end(); ++j) {
265 <    Halfedge_handle h = j->halfedge();
266 <
267 <    Point_3 r0=h->vertex()->point();
268 <    Point_3 r1=h->next()->vertex()->point();
269 <    Point_3 r2=h->next()->next()->vertex()->point();
270 <
271 <    Point_3* pr0 = &r0;
272 <    Point_3* pr1 = &r1;
273 <    Point_3* pr2 = &r2;
274 <
275 <    Enriched_Point_3* er0 = static_cast<Enriched_Point_3*>(pr0);
276 <    Enriched_Point_3* er1 = static_cast<Enriched_Point_3*>(pr1);
277 <    Enriched_Point_3* er2 = static_cast<Enriched_Point_3*>(pr2);
278 <
279 <    // StuntDouble* sd = er0->getStuntDouble();
280 <    std::cerr << "sd globalIndex = " << to_double(er0->x()) << "\n";
281 <  
282 <    Point_3 thisCentroid = CGAL::centroid(r0,r1,r2);
283 <
284 <    Vector_3 normal = CGAL::cross_product(r1-r0,r2-r0);
285 <
286 <    Triangle* face = new Triangle();
287 <    Vector3d V3dNormal(CGAL::to_double(normal.x()),CGAL::to_double(normal.y()),CGAL::to_double(normal.z()));
288 <    Vector3d V3dCentroid(CGAL::to_double(thisCentroid.x()),CGAL::to_double(thisCentroid.y()),CGAL::to_double(thisCentroid.z()));
289 <    face->setNormal(V3dNormal);
290 <    face->setCentroid(V3dCentroid);
291 <    RealType faceArea = 0.5*V3dNormal.length();
292 <    face->setArea(faceArea);
293 <    area_ += faceArea;
294 <    Triangles_.push_back(face);
295 <    //    ptMapType::const_iterator locn=myMap.find(mypoint);
296 <    //    int myIndex = locn->second;
297 <
298 <  }
299 <  
300 <  std::cout << "Number of surface atoms is: " << Ns_ << std::endl;
301 <  
302 <
303 <
304 < }
305 < void ConvexHull::printHull(const std::string& geomFileName)
306 < {
307 <  /*
308 <  std::ofstream newGeomFile;
309 <  
310 <  //create new .md file based on old .md file
311 <  newGeomFile.open("testhull.off");
312 <  
313 <  // Write polyhedron in Object File Format (OFF).
314 <  CGAL::set_ascii_mode( std::cout);
315 <  newGeomFile << "OFF" << std::endl << polyhedron.size_of_vertices() << ' '
316 <              << polyhedron.size_of_facets() << " 0" << std::endl;
317 <  std::copy( polyhedron.points_begin(), polyhedron.points_end(),
318 <             std::ostream_iterator<Point_3>( newGeomFile, "\n"));
319 <  for (  Facet_iterator i = polyhedron.facets_begin(); i != polyhedron.facets_end(); ++i) {
320 <    Halfedge_facet_circulator j = i->facet_begin();
321 <    // Facets in polyhedral surfaces are at least triangles.
322 <    CGAL_assertion( CGAL::circulator_size(j) >= 3);
323 <    newGeomFile << CGAL::circulator_size(j) << ' ';
324 <    do {
325 <      newGeomFile << ' ' << std::distance(polyhedron.vertices_begin(), j->vertex());
326 <    } while ( ++j != i->facet_begin());
327 <    newGeomFile << std::endl;
328 <  }
329 <  
330 <  newGeomFile.close();
331 <  */
332 < /*
333 <  std::ofstream newGeomFile;
334 <
335 <  //create new .md file based on old .md file
336 <  newGeomFile.open(geomFileName.c_str());
337 <
338 <  // Write polyhedron in Object File Format (OFF).
339 <  CGAL::set_ascii_mode( std::cout);
340 <  newGeomFile << "OFF" << std::endl << ch_polyhedron.size_of_vertices() << ' '
341 <  << ch_polyhedron.size_of_facets() << " 0" << std::endl;
342 <  std::copy( ch_polyhedron.points_begin(), ch_polyhedron.points_end(),
343 <             std::ostream_iterator<Point_3>( newGeomFile, "\n"));
344 <  for (  Facet_iterator i = ch_polyhedron.facets_begin(); i != ch_polyhedron.facets_end(); ++i)
345 <    {
346 <      Halfedge_facet_circulator j = i->facet_begin();
347 <      // Facets in polyhedral surfaces are at least triangles.
348 <      CGAL_assertion( CGAL::circulator_size(j) >= 3);
349 <      newGeomFile << CGAL::circulator_size(j) << ' ';
350 <      do
351 <        {
352 <          newGeomFile << ' ' << std::distance(ch_polyhedron.vertices_begin(), j->vertex());
353 <        }
354 <      while ( ++j != i->facet_begin());
355 <      newGeomFile << std::endl;
356 <    }
357 <
358 <  newGeomFile.close();
359 < */
360 <
361 < }
362 <
363 <
364 <
365 <
366 <
367 <
368 <
369 < #else
370 < #ifdef HAVE_QHULL
371 < /* Old options Qt Qu Qg QG0 FA */
372 < /* More old opts Qc Qi Pp*/
373 < ConvexHull::ConvexHull() : Hull(), dim_(3), options_("qhull Qt Pp"), Ns_(200), nTriangles_(0) {
374 <  //If we are doing the mpi version, set up some vectors for data communication
375 < #ifdef IS_MPI
376 <
186 >  MPI::COMM_WORLD.Allgatherv(&vels[0], count, MPI::DOUBLE, &globalVels[0],
187 >                             &coordsOnProc[0], &vectorDisplacements[0],
188 >                             MPI::DOUBLE);
189  
190 < nproc_ = MPI::COMM_WORLD.Get_size();
191 < myrank_ = MPI::COMM_WORLD.Get_rank();
192 < NstoProc_ = new int[nproc_];
381 < vecdispls_   = new int[nproc_];
382 < vecNstoProc_ = new int[nproc_];
383 < displs_ = new int[nproc_];
190 >  MPI::COMM_WORLD.Allgatherv(&masses[0], localHullSites, MPI::DOUBLE,
191 >                             &globalMasses[0], &hullSitesOnProc[0],
192 >                             &displacements[0], MPI::DOUBLE);
193  
385 – // Create a surface point type in MPI to send
386 – //surfacePtType = MPI::DOUBLE.Create_contiguous(3);
387 – // surfacePtType.Commit();
388 –
389 –
390 – #endif
391 – }
392 –
393 –
394 –
395 – void ConvexHull::computeHull(std::vector<StuntDouble*> bodydoubles)
396 – {
397 –  
398 –  std::vector<int> surfaceIDs;
399 –  std::vector<int> surfaceIDsGlobal;
400 –  std::vector<int> localPtsMap;
401 –  int numpoints = bodydoubles.size();
402 –
403 –  //coordT* pt_array;
404 –  coordT* surfpt_array;
405 –  vertexT *vertex, **vertexp;
406 –  facetT *facet;
407 –  setT *vertices;
408 –  int curlong,totlong;
409 –  int id;
410 –  
411 –  coordT *point,**pointp;
412 –
413 –
414 –  FILE *outdummy = NULL;
415 –  FILE *errdummy = NULL;
416 –  
417 –  //pt_array = (coordT*) malloc(sizeof(coordT) * (numpoints * dim_));
418 –
419 – //  double* ptArray = new double[numpoints * 3];
420 –  std::vector<double> ptArray(numpoints*3);
421 –  std::vector<bool> isSurfaceID(numpoints);
422 –
423 –  // Copy the positon vector into a points vector for qhull.
424 –  std::vector<StuntDouble*>::iterator SD;
425 –  int i = 0;
426 –  for (SD =bodydoubles.begin(); SD != bodydoubles.end(); ++SD)
427 –    {
428 –      Vector3d pos = (*SD)->getPos();
429 –      
430 –      ptArray[dim_ * i] = pos.x();
431 –      ptArray[dim_ * i + 1] = pos.y();
432 –      ptArray[dim_ * i + 2] = pos.z();
433 –      i++;
434 –    }
435 –  
436 –
437 –  
438 –  
439 –  
440 –  
441 –  boolT ismalloc = False;
442 –  /* Clean up memory from previous convex hull calculations*/
443 –  
444 –  Triangles_.clear();
445 –  surfaceSDs_.clear();
446 –  surfaceSDs_.reserve(Ns_);
447 –
448 –  if (qh_new_qhull(dim_, numpoints, &ptArray[0], ismalloc,
449 –                    const_cast<char *>(options_.c_str()), NULL, stderr)) {
450 –
451 –      sprintf(painCave.errMsg, "ConvexHull: Qhull failed to compute convex hull");
452 –      painCave.isFatal = 1;
453 –      simError();
454 –      
455 –  } //qh_new_qhull
456 –
457 –
458 – #ifdef IS_MPI
459 –  std::vector<double> localPts;
460 –  std::vector<double> localVel;
461 –  std::vector<double> localMass;
462 –  int localPtArraySize;
463 –  
464 –
465 –  std::fill(isSurfaceID.begin(),isSurfaceID.end(),false);
466 –
467 –
468 –  FORALLfacets {
469 –    
470 –    if (!facet->simplicial){
471 –      // should never happen with Qt
472 –      sprintf(painCave.errMsg, "ConvexHull: non-simplicaial facet detected");
473 –      painCave.isFatal = 1;
474 –      simError();
475 –    }
476 –    
477 –    
478 –    vertices = qh_facet3vertex(facet);
479 –    FOREACHvertex_(vertices){
480 –      id = qh_pointid(vertex->point);
481 –
482 –      if( !isSurfaceID[id] ){
483 –        isSurfaceID[id] = true;
484 –      }
485 –    }      
486 –    qh_settempfree(&vertices);      
487 –      
488 –  } //FORALLfacets
489 –
490 –
491 –
492 –
493 –  int idx = 0;
494 –  int nIsIts = 0;
495 –  FORALLvertices {
496 –    idx = qh_pointid(vertex->point);
497 –    localPts.push_back(ptArray[dim_ * idx]);    
498 –    localPts.push_back(ptArray[dim_ * idx + 1]);
499 –    localPts.push_back(ptArray[dim_ * idx + 2]);
500 –
501 –    Vector3d vel = bodydoubles[idx]->getVel();
502 –    localVel.push_back(vel.x());
503 –    localVel.push_back(vel.y());
504 –    localVel.push_back(vel.z());
505 –
506 –    RealType bdmass = bodydoubles[idx]->getMass();
507 –    localMass.push_back(bdmass);
508 –
509 –    localPtsMap.push_back(idx);
510 –
511 –
512 –  }
513 –
514 –
515 –
516 –  localPtArraySize = int(localPts.size()/3.0);
517 –
518 –
519 –  MPI::COMM_WORLD.Allgather(&localPtArraySize,1,MPI::INT,&NstoProc_[0],1,MPI::INT);
520 –  
521 –  Nsglobal_=0;
522 –  for (int i = 0; i < nproc_; i++){
523 –    Nsglobal_ += NstoProc_[i];
524 –    vecNstoProc_[i] = NstoProc_[i]*3;
525 –  }
526 –  
527 –
528 –  int nglobalPts = Nsglobal_*3;
529 –
530 –
531 –  std::vector<double> globalPts(nglobalPts);
532 –  std::vector<double> globalVel(nglobalPts);
533 –  std::vector<double> globalMass(Nsglobal_);
534 –
535 –  isSurfaceID.resize(nglobalPts);
536 –
537 –
538 –  std::fill(globalPts.begin(),globalPts.end(),0.0);
539 –
540 –  vecdispls_[0] = 0;
541 –  /* Build a displacements array */
542 –  for (int i = 1; i < nproc_; i++){
543 –    vecdispls_[i] = vecdispls_[i-1] + vecNstoProc_[i-1];
544 –  }
545 –  
546 –  displs_[0] = 0;
547 –  for (int i = 1; i < nproc_; i++){
548 –    displs_[i] = displs_[i-1] + NstoProc_[i-1];
549 –  }
550 –  
551 –  int noffset = vecdispls_[myrank_];
552 –  /* gather the potential hull */
553 –  
554 –  MPI::COMM_WORLD.Allgatherv(&localPts[0],localPtArraySize,MPI::DOUBLE,&globalPts[0],&vecNstoProc_[0],&vecdispls_[0],MPI::DOUBLE);
555 –  MPI::COMM_WORLD.Allgatherv(&localVel[0],localPtArraySize,MPI::DOUBLE,&globalVel[0],&vecNstoProc_[0],&vecdispls_[0],MPI::DOUBLE);
556 –  MPI::COMM_WORLD.Allgatherv(&localMass[0],localPtArraySize,MPI::DOUBLE,&globalMass[0],&NstoProc_[0],&displs_[0],MPI::DOUBLE);
557 –  /*
558 –  if (myrank_ == 0){
559 –    for (i = 0; i < globalPts.size(); i++){
560 –      std::cout << globalPts[i] << std::endl;
561 –    }
562 –  }
563 –  */
194    // Free previous hull
195    qh_freeqhull(!qh_ALL);
196    qh_memfreeshort(&curlong, &totlong);
197    if (curlong || totlong)
198      std::cerr << "qhull internal warning (main): did not free %d bytes of long memory (%d pieces) "
199                << totlong << curlong << std::endl;
200 <
201 <  if (qh_new_qhull(dim_, nglobalPts, &globalPts[0], ismalloc,
202 <                    const_cast<char *>(options_.c_str()), NULL, stderr)){
203 <
204 <      sprintf(painCave.errMsg, "ConvexHull: Qhull failed to compute global convex hull");
205 <      painCave.isFatal = 1;
206 <      simError();
207 <      
200 >  
201 >  if (qh_new_qhull(dim_, globalHullSites, &globalCoords[0], ismalloc,
202 >                   const_cast<char *>(options_.c_str()), NULL, stderr)){
203 >    
204 >    sprintf(painCave.errMsg, "ConvexHull: Qhull failed to compute global convex hull");
205 >    painCave.isFatal = 1;
206 >    simError();
207 >    
208    } //qh_new_qhull
209  
210   #endif
211 +  intPoint = qh interior_point;
212 +  RealType calcvol = 0.0;
213 +  FORALLfacets {  
214 +    Triangle face;
215 +    //Qhull sets the unit normal in facet->normal
216 +    Vector3d V3dNormal(facet->normal[0], facet->normal[1], facet->normal[2]);
217 +    face.setUnitNormal(V3dNormal);
218 +    
219 +    RealType faceArea = qh_facetarea(facet);
220 +    face.setArea(faceArea);
221 +    
222 +    vertices = qh_facet3vertex(facet);
223 +      
224 +    coordT *center = qh_getcenter(vertices);
225 +    Vector3d V3dCentroid(center[0], center[1], center[2]);
226 +    face.setCentroid(V3dCentroid);
227  
228 +    Vector3d faceVel = V3Zero;
229 +    Vector3d p[3];
230 +    RealType faceMass = 0.0;
231  
232 +    int ver = 0;
233  
234 +    FOREACHvertex_(vertices){
235 +      int id = qh_pointid(vertex->point);
236 +      p[ver][0] = vertex->point[0];
237 +      p[ver][1] = vertex->point[1];
238 +      p[ver][2] = vertex->point[2];
239 +      
240 +      Vector3d vel;
241 +      RealType mass;
242  
243 + #ifdef IS_MPI
244 +      vel = Vector3d(globalVels[dim_ * id],
245 +                     globalVels[dim_ * id + 1],
246 +                     globalVels[dim_ * id + 2]);
247 +      mass = globalMasses[id];
248  
249 +      // localID will be between 0 and hullSitesOnProc[myrank] if we
250 +      // own this guy.
251  
252 <    unsigned int nf = qh num_facets;
588 <    
589 <    /* Build Surface SD list first */
252 >      int localID = id - displacements[myrank];
253  
254 <    std::fill(isSurfaceID.begin(),isSurfaceID.end(),false);
255 <
593 <    FORALLfacets {
254 >      if (localID >= 0 && localID < hullSitesOnProc[myrank])
255 >        face.addVertexSD(bodydoubles[indexMap[localID]]);
256        
595 –      if (!facet->simplicial){
596 –      // should never happen with Qt
597 –        sprintf(painCave.errMsg, "ConvexHull: non-simplicaial facet detected");
598 –        painCave.isFatal = 1;
599 –        simError();
600 –      } //simplicical
601 –      
602 –      Triangle face;
603 –      Vector3d  V3dNormal(facet->normal[0],facet->normal[1],facet->normal[2]);
604 –      face.setNormal(V3dNormal);
605 –
606 –      
607 –
608 –      //RealType faceArea = 0.5*V3dNormal.length();
609 –      RealType faceArea = qh_facetarea(facet);
610 –      face.setArea(faceArea);
611 –
612 –
613 –      vertices = qh_facet3vertex(facet);
614 –      
615 –      coordT *center = qh_getcenter(vertices);
616 –      Vector3d V3dCentroid(center[0], center[1], center[2]);
617 –      face.setCentroid(V3dCentroid);
618 –      Vector3d faceVel = V3Zero;
619 –      Vector3d p[3];
620 –      RealType faceMass = 0.0;
621 –      int ver = 0;
622 –      FOREACHvertex_(vertices){
623 –        id = qh_pointid(vertex->point);
624 –        p[ver][0] = vertex->point[0];
625 –        p[ver][1] = vertex->point[1];
626 –        p[ver][2] = vertex->point[2];
627 –        int localindex = id;
628 – #ifdef IS_MPI
629 –        Vector3d velVector(globalVel[dim_ * id],globalVel[dim_ * id + 1], globalVel[dim_ * id + 1]);
630 –        
631 –        faceVel = faceVel + velVector;
632 –        faceMass = faceMass + globalMass[id];
633 –        if (id >= noffset/3 && id < (noffset + localPtArraySize)/3 ){
634 –          localindex = localPtsMap[id-noffset/3];
257   #else
258 <          faceVel = faceVel + bodydoubles[localindex]->getVel();
259 <          faceMass = faceMass + bodydoubles[localindex]->getMass();
258 >      vel = bodydoubles[id]->getVel();
259 >      mass = bodydoubles[id]->getMass();
260 >      face.addVertexSD(bodydoubles[id]);      
261   #endif
262 <          face.addVertexSD(bodydoubles[localindex]);
263 <          if( !isSurfaceID[id] ){
264 <            isSurfaceID[id] = true;
265 < #ifdef IS_MPI      
266 <            
644 < #endif
645 <            
646 <            surfaceSDs_.push_back(bodydoubles[localindex]);
647 <            
648 <          } //IF isSurfaceID
262 >        
263 >      faceVel = faceVel + vel;
264 >      faceMass = faceMass + mass;
265 >      ver++;      
266 >    } //Foreachvertex
267  
268 < #ifdef IS_MPI
269 <        
270 <        }else{
653 <          face.addVertexSD(NULL);
654 <          }
655 < #endif
656 <        ver++;
657 <      } //Foreachvertex
658 <      /*
659 <      if (!SETempty_(facet->coplanarset)){
660 <        FOREACHpoint_(facet->coplanarset){
661 <          id = qh_pointid(point);
662 <          surfaceSDs_.push_back(bodydoubles[id]);
663 <        }
664 <      }
665 <      */
666 <      face.addVertices(p[0],p[1],p[2]);
667 <      face.setFacetMass(faceMass);
668 <      face.setFacetVelocity(faceVel/3.0);
669 <      Triangles_.push_back(face);
670 <      qh_settempfree(&vertices);      
671 <
672 <    } //FORALLfacets
673 <
268 >    face.addVertices(p[0], p[1], p[2]);
269 >    face.setFacetMass(faceMass);
270 >    face.setFacetVelocity(faceVel/3.0);
271      /*
272 <    std::cout << surfaceSDs_.size() << std::endl;
273 <    for (SD = surfaceSDs_.begin(); SD != surfaceSDs_.end(); ++SD){
274 <      Vector3d thisatom = (*SD)->getPos();
275 <      std::cout << "Au " << thisatom.x() << "  " << thisatom.y() << " " << thisatom.z() << std::endl;
276 <    }
272 >    RealType comparea = face.computeArea();
273 >    realT calcarea = qh_facetarea (facet);
274 >    Vector3d V3dCompNorm = -face.computeUnitNormal();
275 >    RealType thisOffset = ((0.0-p[0][0])*V3dCompNorm[0] + (0.0-p[0][1])*V3dCompNorm[1] + (0.0-p[0][2])*V3dCompNorm[2]);
276 >    RealType dist = facet->offset + intPoint[0]*V3dNormal[0] + intPoint[1]*V3dNormal[1] + intPoint[2]*V3dNormal[2];
277 >    std::cout << "facet offset and computed offset: " << facet->offset << "  " << thisOffset <<  std::endl;
278 >    calcvol +=  -dist*comparea/qh hull_dim;
279      */
280 +    Triangles_.push_back(face);
281 +    qh_settempfree(&vertices);      
282  
283 <
284 <
285 <    Ns_ = surfaceSDs_.size();
286 <    nTriangles_ = Triangles_.size();
287 <    
288 <    qh_getarea(qh facet_list);
289 <    volume_ = qh totvol;
290 <    area_ = qh totarea;
291 <    
292 <    
293 <    
693 <    qh_freeqhull(!qh_ALL);
694 <    qh_memfreeshort(&curlong, &totlong);
695 <    if (curlong || totlong)
696 <      std::cerr << "qhull internal warning (main): did not free %d bytes of long memory (%d pieces) "
697 <                << totlong << curlong << std::endl;
698 <    
699 <    
700 <    
283 >  } //FORALLfacets
284 >  
285 >  qh_getarea(qh facet_list);
286 >  volume_ = qh totvol;
287 >  area_ = qh totarea;
288 >  //  std::cout << "My volume is: " << calcvol << " qhull volume is:" << volume_ << std::endl;
289 >  qh_freeqhull(!qh_ALL);
290 >  qh_memfreeshort(&curlong, &totlong);
291 >  if (curlong || totlong)
292 >    std::cerr << "qhull internal warning (main): did not free %d bytes of long memory (%d pieces) "
293 >              << totlong << curlong << std::endl;    
294   }
295  
296 + void ConvexHull::printHull(const std::string& geomFileName) {
297  
298 <
299 < void ConvexHull::printHull(const std::string& geomFileName)
300 < {
707 <
298 > #ifdef IS_MPI
299 >  if (worldRank == 0)  {
300 > #endif
301    FILE *newGeomFile;
302    
303    //create new .md file based on old .md file
# Line 714 | Line 307 | void ConvexHull::printHull(const std::string& geomFile
307      qh_printfacets(newGeomFile, qh PRINTout[i], qh facet_list, NULL, !qh_ALL);
308    
309    fclose(newGeomFile);
310 + #ifdef IS_MPI
311 +  }
312 + #endif
313   }
314   #endif //QHULL
719 – #endif //CGAL
720 –
721 –
722 –

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