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root/OpenMD/trunk/src/math/ConvexHull.cpp
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Comparing trunk/src/math/ConvexHull.cpp (file contents):
Revision 1141 by chuckv, Wed May 30 18:47:04 2007 UTC vs.
Revision 1384 by gezelter, Thu Oct 22 19:43:10 2009 UTC

# Line 1 | Line 1
1 < /* Copyright (c) 2006 The University of Notre Dame. All Rights Reserved.
1 > /* Copyright (c) 2008, 2009 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 44 | Line 44
44   *
45   *  Created by Charles F. Vardeman II on 11 Dec 2006.
46   *  @author  Charles F. Vardeman II
47 < *  @version $Id: ConvexHull.cpp,v 1.3 2007-05-30 18:47:03 chuckv Exp $
47 > *  @version $Id: ConvexHull.cpp,v 1.20 2009-10-22 19:43:10 gezelter Exp $
48   *
49   */
50  
51 + /* Standard includes independent of library */
52 +
53   #include <iostream>
54   #include <fstream>
55 + #include <list>
56 + #include <algorithm>
57 + #include <iterator>
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;
66  
67 < ConvexHull::ConvexHull() : dim_(3), options_("qhull Qt FA") {
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 < bool ConvexHull::genHull(std::vector<Vector3d> pos) {
81 <  FILE *outfile = stdout;
82 <  FILE *errfile = stderr;
80 > ConvexHull::ConvexHull() : Hull(), dim_(3), options_("qhull Qt Pp") {
81 > }
82 >
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 <  int exitcode;
92 <  boolT ismalloc = False;
66 <  int curlong,totlong;
91 >  setT *vertices;
92 >  int curlong, totlong;
93    
94 <  int numpoints = pos.size();
95 <  
96 <  coordT points[numpoints][dim_];
97 <  
98 <  for (int i=0; i<numpoints; i++) {
99 <    points[i][0] = pos[i][0];
100 <    points[i][1] = pos[i][1];
101 <    points[i][2] = pos[i][2];          
94 >  std::vector<double> ptArray(numpoints*dim_);
95 >
96 >  // Copy the positon vector into a points vector for qhull.
97 >  std::vector<StuntDouble*>::iterator SD;
98 >  int i = 0;
99 >  for (SD =bodydoubles.begin(); SD != bodydoubles.end(); ++SD){
100 >    Vector3d pos = (*SD)->getPos();      
101 >    ptArray[dim_ * i] = pos.x();
102 >    ptArray[dim_ * i + 1] = pos.y();
103 >    ptArray[dim_ * i + 2] = pos.z();
104 >    i++;
105    }
106    
107 +  boolT ismalloc = False;
108 +  /* Clean up memory from previous convex hull calculations*/
109    
110 +  if (qh_new_qhull(dim_, numpoints, &ptArray[0], ismalloc,
111 +                   const_cast<char *>(options_.c_str()), NULL, stderr)) {
112 +
113 +    sprintf(painCave.errMsg, "ConvexHull: Qhull failed to compute convex hull");
114 +    painCave.isFatal = 1;
115 +    simError();
116 +    
117 +  } //qh_new_qhull
118 +
119 +
120 + #ifdef IS_MPI
121 +  //If we are doing the mpi version, set up some vectors for data communication
122    
123 <  qh_initflags (const_cast<char *>(options_.c_str()));
124 <  qh_init_B (points[0], numpoints, dim_, ismalloc);
125 <  qh_qhull();
126 <  qh_check_output();
123 >  int nproc = MPI::COMM_WORLD.Get_size();
124 >  int myrank = MPI::COMM_WORLD.Get_rank();
125 >  int localHullSites = 0;
126 >
127 >  std::vector<int> hullSitesOnProc(nproc, 0);
128 >  std::vector<int> coordsOnProc(nproc, 0);
129 >  std::vector<int> displacements(nproc, 0);
130 >  std::vector<int> vectorDisplacements(nproc, 0);
131 >
132 >  std::vector<double> coords;
133 >  std::vector<double> vels;
134 >  std::vector<int> indexMap;
135 >  std::vector<double> masses;
136 >
137 >  FORALLvertices{
138 >    localHullSites++;
139 >    
140 >    int idx = qh_pointid(vertex->point);
141 >
142 >    indexMap.push_back(idx);
143 >
144 >    coords.push_back(ptArray[dim_  * idx]);
145 >    coords.push_back(ptArray[dim_  * idx + 1]);
146 >    coords.push_back(ptArray[dim_  * idx + 2]);
147 >
148 >    StuntDouble* sd = bodydoubles[idx];
149 >
150 >    Vector3d vel = sd->getVel();
151 >    vels.push_back(vel.x());
152 >    vels.push_back(vel.y());
153 >    vels.push_back(vel.z());
154 >
155 >    masses.push_back(sd->getMass());
156 >  }
157 >
158 >  MPI::COMM_WORLD.Allgather(&localHullSites, 1, MPI::INT, &hullSitesOnProc[0],
159 >                            1, MPI::INT);
160 >
161 >  int globalHullSites = 0;
162 >  for (int iproc = 0; iproc < nproc; iproc++){
163 >    globalHullSites += hullSitesOnProc[iproc];
164 >    coordsOnProc[iproc] = dim_ * hullSitesOnProc[iproc];
165 >  }
166 >
167 >  displacements[0] = 0;
168 >  vectorDisplacements[0] = 0;
169    
170 +  for (int iproc = 1; iproc < nproc; iproc++){
171 +    displacements[iproc] = displacements[iproc-1] + hullSitesOnProc[iproc-1];
172 +    vectorDisplacements[iproc] = vectorDisplacements[iproc-1] + coordsOnProc[iproc-1];
173 +  }
174 +
175 +  std::vector<double> globalCoords(dim_ * globalHullSites);
176 +  std::vector<double> globalVels(dim_ * globalHullSites);
177 +  std::vector<double> globalMasses(globalHullSites);
178 +
179 +  int count = coordsOnProc[myrank];
180    
181 <  
182 <  qh_getarea(qh facet_list);
183 <  volume_ = qh totvol;                                                  
184 <  area_ = qh totarea;                                          
185 <  
186 <  
187 <  
181 >  MPI::COMM_WORLD.Allgatherv(&coords[0], count, MPI::DOUBLE, &globalCoords[0],
182 >                             &coordsOnProc[0], &vectorDisplacements[0],
183 >                             MPI::DOUBLE);
184 >
185 >  MPI::COMM_WORLD.Allgatherv(&vels[0], count, MPI::DOUBLE, &globalVels[0],
186 >                             &coordsOnProc[0], &vectorDisplacements[0],
187 >                             MPI::DOUBLE);
188 >
189 >  MPI::COMM_WORLD.Allgatherv(&masses[0], localHullSites, MPI::DOUBLE,
190 >                             &globalMasses[0], &hullSitesOnProc[0],
191 >                             &displacements[0], MPI::DOUBLE);
192 >
193 >  // Free previous hull
194    qh_freeqhull(!qh_ALL);
195 <  qh_memfreeshort (&curlong, &totlong);
195 >  qh_memfreeshort(&curlong, &totlong);
196    if (curlong || totlong)
197 <    fprintf (errfile, "qhull internal warning (main): did not free %d bytes of long memory (%d pieces)\n",
198 <             totlong, curlong);
197 >    std::cerr << "qhull internal warning (main): did not free %d bytes of long memory (%d pieces) "
198 >              << totlong << curlong << std::endl;
199    
200 <  
201 <  return true;
202 < }
200 >  if (qh_new_qhull(dim_, globalHullSites, &globalCoords[0], ismalloc,
201 >                   const_cast<char *>(options_.c_str()), NULL, stderr)){
202 >    
203 >    sprintf(painCave.errMsg, "ConvexHull: Qhull failed to compute global convex hull");
204 >    painCave.isFatal = 1;
205 >    simError();
206 >    
207 >  } //qh_new_qhull
208  
209 + #endif
210  
211 < RealType ConvexHull::getVolume() {
212 <  return volume_;
211 >  FORALLfacets {  
212 >    Triangle face;
213 >
214 >    Vector3d V3dNormal(facet->normal[0], facet->normal[1], facet->normal[2]);
215 >    face.setNormal(V3dNormal);
216 >    
217 >    RealType faceArea = qh_facetarea(facet);
218 >    face.setArea(faceArea);
219 >    
220 >    vertices = qh_facet3vertex(facet);
221 >      
222 >    coordT *center = qh_getcenter(vertices);
223 >    Vector3d V3dCentroid(center[0], center[1], center[2]);
224 >    face.setCentroid(V3dCentroid);
225 >
226 >    Vector3d faceVel = V3Zero;
227 >    Vector3d p[3];
228 >    RealType faceMass = 0.0;
229 >
230 >    int ver = 0;
231 >
232 >    FOREACHvertex_(vertices){
233 >      int id = qh_pointid(vertex->point);
234 >      p[ver][0] = vertex->point[0];
235 >      p[ver][1] = vertex->point[1];
236 >      p[ver][2] = vertex->point[2];
237 >      
238 >      Vector3d vel;
239 >      RealType mass;
240 >
241 > #ifdef IS_MPI
242 >      vel = Vector3d(globalVels[dim_ * id],
243 >                     globalVels[dim_ * id + 1],
244 >                     globalVels[dim_ * id + 2]);
245 >      mass = globalMasses[id];
246 >
247 >      // localID will be between 0 and hullSitesOnProc[myrank] if we
248 >      // own this guy.
249 >
250 >      int localID = id - displacements[myrank];
251 >
252 >      if (localID >= 0 && localID < hullSitesOnProc[myrank])
253 >        face.addVertexSD(bodydoubles[indexMap[localID]]);
254 >      
255 > #else
256 >      vel = bodydoubles[id]->getVel();
257 >      mass = bodydoubles[id]->getMass();
258 >      face.addVertexSD(bodydoubles[id]);      
259 > #endif
260 >        
261 >      faceVel = faceVel + vel;
262 >      faceMass = faceMass + mass;
263 >      ver++;      
264 >    } //Foreachvertex
265 >
266 >    face.addVertices(p[0], p[1], p[2]);
267 >    face.setFacetMass(faceMass);
268 >    face.setFacetVelocity(faceVel/3.0);
269 >    Triangles_.push_back(face);
270 >    qh_settempfree(&vertices);      
271 >
272 >  } //FORALLfacets
273 >  
274 >  qh_getarea(qh facet_list);
275 >  volume_ = qh totvol;
276 >  area_ = qh totarea;
277 >
278 >  qh_freeqhull(!qh_ALL);
279 >  qh_memfreeshort(&curlong, &totlong);
280 >  if (curlong || totlong)
281 >    std::cerr << "qhull internal warning (main): did not free %d bytes of long memory (%d pieces) "
282 >              << totlong << curlong << std::endl;    
283   }
284  
285 < void ConvexHull::geomviewHull(const std::string& geomFileName) {
285 > void ConvexHull::printHull(const std::string& geomFileName) {
286 >
287 > #ifdef IS_MPI
288 >  if (worldRank == 0)  {
289 > #endif
290 >  FILE *newGeomFile;
291    
110  std::ofstream newGeomFile;
111  
292    //create new .md file based on old .md file
293 <  newGeomFile.open(geomFileName.c_str());
293 >  newGeomFile = fopen(geomFileName.c_str(), "w");
294 >  qh_findgood_all(qh facet_list);
295 >  for (int i = 0; i < qh_PRINTEND; i++)
296 >    qh_printfacets(newGeomFile, qh PRINTout[i], qh facet_list, NULL, !qh_ALL);
297    
298 <  
299 <  newGeomFile.close();
298 >  fclose(newGeomFile);
299 > #ifdef IS_MPI
300 >  }
301 > #endif
302   }
303 + #endif //QHULL

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