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root/OpenMD/trunk/src/math/ConvexHull.cpp
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Comparing trunk/src/math/ConvexHull.cpp (file contents):
Revision 1302 by chuckv, Tue Oct 7 17:12:48 2008 UTC vs.
Revision 1308 by chuckv, Tue Oct 21 16:44:00 2008 UTC

# 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 1.9 2008-10-07 17:12:48 chuckv Exp $
47 > *  @version $Id: ConvexHull.cpp,v 1.12 2008-10-21 16:44:00 chuckv Exp $
48   *
49   */
50  
# Line 369 | Line 369 | void ConvexHull::printHull(const std::string& geomFile
369   #else
370   #ifdef HAVE_QHULL
371   /* Old options Qt Qu Qg QG0 FA */
372 < ConvexHull::ConvexHull() : Hull(), dim_(3), options_("qhull Qt  Qci Tcv Pp"), Ns_(200) {
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  
# Line 437 | Line 438 | void ConvexHull::computeHull(std::vector<StuntDouble*>
438    
439    boolT ismalloc = False;
440    /* Clean up memory from previous convex hull calculations*/
441 +  
442    Triangles_.clear();
443    surfaceSDs_.clear();
444    surfaceSDs_.reserve(Ns_);
# Line 445 | Line 447 | void ConvexHull::computeHull(std::vector<StuntDouble*>
447                      const_cast<char *>(options_.c_str()), NULL, stderr)) {
448  
449        sprintf(painCave.errMsg, "ConvexHull: Qhull failed to compute convex hull");
450 <      painCave.isFatal = 0;
450 >      painCave.isFatal = 1;
451        simError();
452        
453    } //qh_new_qhull
# Line 453 | Line 455 | void ConvexHull::computeHull(std::vector<StuntDouble*>
455  
456   #ifdef IS_MPI
457    std::vector<double> localPts;
458 +  std::vector<double> localVel;
459    int localPtArraySize;
460    
461  
# Line 464 | Line 467 | void ConvexHull::computeHull(std::vector<StuntDouble*>
467      if (!facet->simplicial){
468        // should never happen with Qt
469        sprintf(painCave.errMsg, "ConvexHull: non-simplicaial facet detected");
470 <      painCave.isFatal = 0;
470 >      painCave.isFatal = 1;
471        simError();
472      }
473      
# Line 516 | Line 519 | void ConvexHull::computeHull(std::vector<StuntDouble*>
519      localPts.push_back(ptArray[dim_ * idx]);    
520      localPts.push_back(ptArray[dim_ * idx + 1]);
521      localPts.push_back(ptArray[dim_ * idx + 2]);
522 +
523 +    Vector3d vel = bodydoubles[idx]->getVel();
524 +    localVel.push_back(vel.x());
525 +    localVel.push_back(vel.y());
526 +    localVel.push_back(vel.z());
527 +
528      localPtsMap.push_back(idx);
529    }
530  
# Line 534 | Line 543 | void ConvexHull::computeHull(std::vector<StuntDouble*>
543    int nglobalPts = int(Nsglobal_/3);
544  
545  
546 <  std::vector<double> globalPts;
547 <  globalPts.resize(Nsglobal_);
546 >  std::vector<double> globalPts(Nsglobal_);
547 >  std::vector<double> globalVel(Nsglobal_);
548  
549    isSurfaceID.resize(nglobalPts);
550  
# Line 553 | Line 562 | void ConvexHull::computeHull(std::vector<StuntDouble*>
562    /* gather the potential hull */
563    
564    MPI::COMM_WORLD.Allgatherv(&localPts[0],localPtArraySize,MPI::DOUBLE,&globalPts[0],&NstoProc_[0],&displs_[0],MPI::DOUBLE);
565 +  MPI::COMM_WORLD.Allgatherv(&localVel[0],localPtArraySize,MPI::DOUBLE,&globalVel[0],&NstoProc_[0],&displs_[0],MPI::DOUBLE);
566  
567    /*
568    if (myrank_ == 0){
# Line 599 | Line 609 | void ConvexHull::computeHull(std::vector<StuntDouble*>
609          simError();
610        } //simplicical
611        
612 <      Triangle* face = new Triangle();
613 <      Vector3d  V3dNormal(facet->normal[0],facet->normal[1],facet->normal[2]);
614 <      face->setNormal(V3dNormal);
615 <      //face->setCentroid(V3dCentroid);
612 >      Triangle face;
613 >      Vector3d  V3dNormal(facet->normal[0],facet->normal[1],facet->normal[2]);
614 >      face.setNormal(V3dNormal);
615 >
616 >      
617 >
618        RealType faceArea = 0.5*V3dNormal.length();
619 <      //face->setArea(faceArea);
619 >      face.setArea(faceArea);
620  
621  
622        vertices = qh_facet3vertex(facet);
623 +      
624 +      coordT *center = qh_getcenter(vertices);
625 +      Vector3d V3dCentroid(center[0], center[1], center[2]);
626 +      face.setCentroid(V3dCentroid);
627 +      Vector3d faceVel = V3Zero;
628        FOREACHvertex_(vertices){
629          id = qh_pointid(vertex->point);
630          int localindex = id;
631   #ifdef IS_MPI
632 <        
632 >        Vector3d velVector(globalVel[dim_ * id],globalVel[dim_ * id + 1], globalVel[dim_ * id + 1]);
633 >        faceVel = faceVel + velVector;
634          if (id >= noffset/3 && id < (noffset + localPtArraySize)/3 ){
635            localindex = localPtsMap[id-noffset/3];
636 + #else
637 +          faceVel = faceVel + bodydoubles[localindex]->getVel();
638   #endif
639 <          face->addVertex(bodydoubles[localindex]);
639 >          face.addVertex(bodydoubles[localindex]);
640            if( !isSurfaceID[id] ){
641              isSurfaceID[id] = true;
642   #ifdef IS_MPI      
# Line 630 | Line 650 | void ConvexHull::computeHull(std::vector<StuntDouble*>
650   #ifdef IS_MPI
651          
652          }else{
653 <          face->addVertex(NULL);
653 >          face.addVertex(NULL);
654            }
655   #endif
656        } //Foreachvertex
657 <
657 >      /*
658 >      if (!SETempty_(facet->coplanarset)){
659 >        FOREACHpoint_(facet->coplanarset){
660 >          id = qh_pointid(point);
661 >          surfaceSDs_.push_back(bodydoubles[id]);
662 >        }
663 >      }
664 >      */
665 >      face.setFacetVelocity(faceVel/3.0);
666        Triangles_.push_back(face);
667        qh_settempfree(&vertices);      
668 <      
668 >
669      } //FORALLfacets
670  
671 <                        
671 >    /*
672 >    std::cout << surfaceSDs_.size() << std::endl;
673 >    for (SD = surfaceSDs_.begin(); SD != surfaceSDs_.end(); ++SD){
674 >      Vector3d thisatom = (*SD)->getPos();
675 >      std::cout << "Au " << thisatom.x() << "  " << thisatom.y() << " " << thisatom.z() << std::endl;
676 >    }
677 >    */
678  
645 –  Ns_ = surfaceSDs_.size();
679  
680  
681 <  qh_getarea(qh facet_list);
682 <  volume_ = qh totvol;
683 <  area_ = qh totarea;
684 <
685 <  
686 <
687 <  qh_freeqhull(!qh_ALL);
688 <  qh_memfreeshort(&curlong, &totlong);
689 <  if (curlong || totlong)
690 <    std::cerr << "qhull internal warning (main): did not free %d bytes of long memory (%d pieces) "
691 <              << totlong << curlong << std::endl;
692 <  
693 <
694 <  
681 >    Ns_ = surfaceSDs_.size();
682 >    nTriangles_ = Triangles_.size();
683 >    
684 >    qh_getarea(qh facet_list);
685 >    volume_ = qh totvol;
686 >    area_ = qh totarea;
687 >    
688 >    
689 >    
690 >    qh_freeqhull(!qh_ALL);
691 >    qh_memfreeshort(&curlong, &totlong);
692 >    if (curlong || totlong)
693 >      std::cerr << "qhull internal warning (main): did not free %d bytes of long memory (%d pieces) "
694 >                << totlong << curlong << std::endl;
695 >    
696 >    
697 >    
698   }
699  
700  

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