src/math/ConvexHull.cpp

/* Copyright (c) 2010 The University of Notre Dame. All Rights Reserved.
 *
 * The University of Notre Dame grants you ("Licensee") a
 * non-exclusive, royalty free, license to use, modify and
 * redistribute this software in source and binary code form, provided
 * that the following conditions are met:
 *
 * 1. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 2. Redistributions in binary form must reproduce the above copyright
 *    notice, this list of conditions and the following disclaimer in the
 *    documentation and/or other materials provided with the
 *    distribution.
 *
 * This software is provided "AS IS," without a warranty of any
 * kind. All express or implied conditions, representations and
 * warranties, including any implied warranty of merchantability,
 * fitness for a particular purpose or non-infringement, are hereby
 * excluded.  The University of Notre Dame and its licensors shall not
 * be liable for any damages suffered by licensee as a result of
 * using, modifying or distributing the software or its
 * derivatives. In no event will the University of Notre Dame or its
 * licensors be liable for any lost revenue, profit or data, or for
 * direct, indirect, special, consequential, incidental or punitive
 * damages, however caused and regardless of the theory of liability,
 * arising out of the use of or inability to use software, even if the
 * University of Notre Dame has been advised of the possibility of
 * such damages.
 *
 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the appropriate papers when you publish your
 * work.  Good starting points are:
 *                                                                      
 * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).             
 * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
 * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
 * [4] Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
 * [4] , Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). *
 *
 *  ConvexHull.cpp
 *
 *  Purpose: To calculate convexhull, hull volume libqhull.
 *
 *  Created by Charles F. Vardeman II on 11 Dec 2006.
 *  @author  Charles F. Vardeman II
 *  @version $Id$
 *
 */

/* Standard includes independent of library */

#include <iostream>
#include <fstream>
#include <list>
#include <algorithm>
#include <iterator>
#include "math/ConvexHull.hpp"
#include "utils/simError.h"

#ifdef IS_MPI
#include <mpi.h>
#endif

#include "math/qhull.hpp"

#ifdef HAVE_QHULL
using namespace OpenMD;

ConvexHull::ConvexHull() : Hull(), dim_(3), options_("qhull Qt Pp") {
}

void ConvexHull::computeHull(std::vector<StuntDouble*> bodydoubles) { 
 
  int numpoints = bodydoubles.size();

  Triangles_.clear();
  
  vertexT *vertex, **vertexp;
  facetT *facet;
  setT *vertices;
  int curlong, totlong;
  pointT *intPoint;
  
  std::vector<double> ptArray(numpoints*dim_);

  // Copy the positon vector into a points vector for qhull.
  std::vector<StuntDouble*>::iterator SD;
  int i = 0;

  for (SD =bodydoubles.begin(); SD != bodydoubles.end(); ++SD){
    Vector3d pos = (*SD)->getPos();      
    ptArray[dim_ * i] = pos.x();
    ptArray[dim_ * i + 1] = pos.y();
    ptArray[dim_ * i + 2] = pos.z();
    i++;
  }
  
  /* Clean up memory from previous convex hull calculations */
  boolT ismalloc = False;
  
  /* compute the hull for our local points (or all the points for single
     processor versions) */
  if (qh_new_qhull(dim_, numpoints, &ptArray[0], ismalloc,
                   const_cast<char *>(options_.c_str()), NULL, stderr)) {
    
    sprintf(painCave.errMsg, "ConvexHull: Qhull failed to compute convex hull");
    painCave.isFatal = 1;
    simError();
    
  } //qh_new_qhull


#ifdef IS_MPI
  //If we are doing the mpi version, set up some vectors for data communication
  
  int nproc = MPI::COMM_WORLD.Get_size();
  int myrank = MPI::COMM_WORLD.Get_rank();
  int localHullSites = 0;

  std::vector<int> hullSitesOnProc(nproc, 0);
  std::vector<int> coordsOnProc(nproc, 0);
  std::vector<int> displacements(nproc, 0);
  std::vector<int> vectorDisplacements(nproc, 0);

  std::vector<double> coords;
  std::vector<double> vels;
  std::vector<int> indexMap;
  std::vector<double> masses;

  FORALLvertices{
    localHullSites++;
    
    int idx = qh_pointid(vertex->point);

    indexMap.push_back(idx);

    coords.push_back(ptArray[dim_  * idx]);
    coords.push_back(ptArray[dim_  * idx + 1]);
    coords.push_back(ptArray[dim_  * idx + 2]);

    StuntDouble* sd = bodydoubles[idx];

    Vector3d vel = sd->getVel();
    vels.push_back(vel.x());
    vels.push_back(vel.y());
    vels.push_back(vel.z());

    masses.push_back(sd->getMass());
  }

  MPI::COMM_WORLD.Allgather(&localHullSites, 1, MPI::INT, &hullSitesOnProc[0],
                            1, MPI::INT);

  int globalHullSites = 0;
  for (int iproc = 0; iproc < nproc; iproc++){
    globalHullSites += hullSitesOnProc[iproc];
    coordsOnProc[iproc] = dim_ * hullSitesOnProc[iproc];
  }

  displacements[0] = 0;
  vectorDisplacements[0] = 0;
  
  for (int iproc = 1; iproc < nproc; iproc++){
    displacements[iproc] = displacements[iproc-1] + hullSitesOnProc[iproc-1];
    vectorDisplacements[iproc] = vectorDisplacements[iproc-1] + coordsOnProc[iproc-1]; 
  }

  std::vector<double> globalCoords(dim_ * globalHullSites);
  std::vector<double> globalVels(dim_ * globalHullSites);
  std::vector<double> globalMasses(globalHullSites);

  int count = coordsOnProc[myrank];
  
  MPI::COMM_WORLD.Allgatherv(&coords[0], count, MPI::DOUBLE, &globalCoords[0],
                             &coordsOnProc[0], &vectorDisplacements[0], 
                             MPI::DOUBLE);

  MPI::COMM_WORLD.Allgatherv(&vels[0], count, MPI::DOUBLE, &globalVels[0], 
                             &coordsOnProc[0], &vectorDisplacements[0],
                             MPI::DOUBLE);

  MPI::COMM_WORLD.Allgatherv(&masses[0], localHullSites, MPI::DOUBLE,
                             &globalMasses[0], &hullSitesOnProc[0], 
                             &displacements[0], MPI::DOUBLE);

  // Free previous hull
  qh_freeqhull(!qh_ALL);
  qh_memfreeshort(&curlong, &totlong);
  if (curlong || totlong) {
    sprintf(painCave.errMsg, "ConvexHull: qhull internal warning:\n"
            "\tdid not free %d bytes of long memory (%d pieces)", 
            totlong, curlong);
    painCave.isFatal = 1;
    simError();
  }
  
  if (qh_new_qhull(dim_, globalHullSites, &globalCoords[0], ismalloc,
                   const_cast<char *>(options_.c_str()), NULL, stderr)){
    
    sprintf(painCave.errMsg, "ConvexHull: Qhull failed to compute global convex hull");
    painCave.isFatal = 1;
    simError();
    
  } //qh_new_qhull

#endif

  intPoint = qh interior_point;
  RealType calcvol = 0.0;
  FORALLfacets {  
    Triangle face;
    //Qhull sets the unit normal in facet->normal
    Vector3d V3dNormal(facet->normal[0], facet->normal[1], facet->normal[2]);
    face.setUnitNormal(V3dNormal);
    
    RealType faceArea = qh_facetarea(facet);
    face.setArea(faceArea);
    
    vertices = qh_facet3vertex(facet);
      
    coordT *center = qh_getcenter(vertices);
    Vector3d V3dCentroid(center[0], center[1], center[2]);
    face.setCentroid(V3dCentroid);

    Vector3d faceVel = V3Zero;
    Vector3d p[3];
    RealType faceMass = 0.0;

    int ver = 0;

    FOREACHvertex_(vertices){
      int id = qh_pointid(vertex->point);
      p[ver][0] = vertex->point[0];
      p[ver][1] = vertex->point[1];
      p[ver][2] = vertex->point[2];
      Vector3d vel;
      RealType mass;

#ifdef IS_MPI
      vel = Vector3d(globalVels[dim_ * id],
                     globalVels[dim_ * id + 1], 
                     globalVels[dim_ * id + 2]);
      mass = globalMasses[id];

      // localID will be between 0 and hullSitesOnProc[myrank] if we
      // own this guy.

      int localID = id - displacements[myrank];


      if (localID >= 0 && localID < hullSitesOnProc[myrank]){
        face.addVertexSD(bodydoubles[indexMap[localID]]);
      }else{
        face.addVertexSD(NULL);
      }
#else
      vel = bodydoubles[id]->getVel();
      mass = bodydoubles[id]->getMass();
      face.addVertexSD(bodydoubles[id]);      
#endif  
      faceVel = faceVel + vel;
      faceMass = faceMass + mass;
      ver++;      
    } //Foreachvertex

    face.addVertices(p[0], p[1], p[2]);
    face.setFacetMass(faceMass);
    face.setFacetVelocity(faceVel / RealType(3.0));
    /*
    RealType comparea = face.computeArea();
    realT calcarea = qh_facetarea (facet);
    Vector3d V3dCompNorm = -face.computeUnitNormal();
    RealType thisOffset = ((0.0-p[0][0])*V3dCompNorm[0] + (0.0-p[0][1])*V3dCompNorm[1] + (0.0-p[0][2])*V3dCompNorm[2]);
    RealType dist = facet->offset + intPoint[0]*V3dNormal[0] + intPoint[1]*V3dNormal[1] + intPoint[2]*V3dNormal[2];
    std::cout << "facet offset and computed offset: " << facet->offset << "  " << thisOffset <<  std::endl;
    calcvol +=  -dist*comparea/qh hull_dim;
    */
    Triangles_.push_back(face);
    qh_settempfree(&vertices);      

  } //FORALLfacets
  
  qh_getarea(qh facet_list);
  volume_ = qh totvol;
  area_ = qh totarea;
  //  std::cout << "My volume is: " << calcvol << " qhull volume is:" << volume_ << std::endl; 
  qh_freeqhull(!qh_ALL);
  qh_memfreeshort(&curlong, &totlong);
  if (curlong || totlong) {
    sprintf(painCave.errMsg, "ConvexHull: qhull internal warning:\n"
            "\tdid not free %d bytes of long memory (%d pieces)", 
            totlong, curlong);
    painCave.isFatal = 1;
    simError();
  }
}

void ConvexHull::printHull(const std::string& geomFileName) {

#ifdef IS_MPI
  if (worldRank == 0)  {
#endif
  FILE *newGeomFile;
  
  //create new .md file based on old .md file
  newGeomFile = fopen(geomFileName.c_str(), "w");
  qh_findgood_all(qh facet_list);
  for (int i = 0; i < qh_PRINTEND; i++)
    qh_printfacets(newGeomFile, qh PRINTout[i], qh facet_list, NULL, !qh_ALL);
  
  fclose(newGeomFile);
#ifdef IS_MPI
  }
#endif
}
#endif //QHULL
Revision:	1812
Committed:	Fri Nov 16 21:18:42 2012 UTC (12 years, 11 months ago) by gezelter
File size:	10164 byte(s)
Log Message:	MERGE OpenMD trunk changes 1803:1811 into development branch
#	User	Rev	Content
1	gezelter	1411	/* Copyright (c) 2010 The University of Notre Dame. All Rights Reserved.
2	chuckv	1097	*
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	gezelter	1390	* 1. Redistributions of source code must retain the above copyright
9	chuckv	1097	* notice, this list of conditions and the following disclaimer.
10			*
11	gezelter	1390	* 2. Redistributions in binary form must reproduce the above copyright
12	chuckv	1097	* notice, this list of conditions and the following disclaimer in the
13			* documentation and/or other materials provided with the
14			* distribution.
15			*
16			* This software is provided "AS IS," without a warranty of any
17			* kind. All express or implied conditions, representations and
18			* warranties, including any implied warranty of merchantability,
19			* fitness for a particular purpose or non-infringement, are hereby
20			* excluded. The University of Notre Dame and its licensors shall not
21			* be liable for any damages suffered by licensee as a result of
22			* using, modifying or distributing the software or its
23			* derivatives. In no event will the University of Notre Dame or its
24			* licensors be liable for any lost revenue, profit or data, or for
25			* direct, indirect, special, consequential, incidental or punitive
26			* damages, however caused and regardless of the theory of liability,
27			* arising out of the use of or inability to use software, even if the
28			* University of Notre Dame has been advised of the possibility of
29			* such damages.
30			*
31	gezelter	1390	* 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	gezelter	1665	* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
39			* [4] , Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). *
40	chuckv	1097	*
41			* ConvexHull.cpp
42			*
43	chuckv	1137	* Purpose: To calculate convexhull, hull volume libqhull.
44	chuckv	1097	*
45			* Created by Charles F. Vardeman II on 11 Dec 2006.
46			* @author Charles F. Vardeman II
47	gezelter	1442	* @version $Id$
48	chuckv	1097	*
49			*/
50
51	chuckv	1242	/* Standard includes independent of library */
52	chuckv	1374
53	chuckv	1097	#include <iostream>
54			#include <fstream>
55	chuckv	1188	#include <list>
56			#include <algorithm>
57			#include <iterator>
58	chuckv	1141	#include "math/ConvexHull.hpp"
59	chuckv	1188	#include "utils/simError.h"
60	chuckv	1293
61			#ifdef IS_MPI
62	chuckv	1374	#include <mpi.h>
63	chuckv	1293	#endif
64
65	gezelter	1704	#include "math/qhull.hpp"
66	chuckv	1293
67	chuckv	1374	#ifdef HAVE_QHULL
68	gezelter	1704	using namespace OpenMD;
69	chuckv	1293
70	chuckv	1374	ConvexHull::ConvexHull() : Hull(), dim_(3), options_("qhull Qt Pp") {
71			}
72	chuckv	1293
73	chuckv	1374	void ConvexHull::computeHull(std::vector<StuntDouble*> bodydoubles) {
74	chuckv	1293
75	chuckv	1374	int numpoints = bodydoubles.size();
76	chuckv	1293
77	chuckv	1374	Triangles_.clear();
78	chuckv	1242
79	chuckv	1293	vertexT vertex, *vertexp;
80			facetT *facet;
81			setT *vertices;
82	chuckv	1374	int curlong, totlong;
83	chuckv	1404	pointT *intPoint;
84	chuckv	1242
85	gezelter	1378	std::vector<double> ptArray(numpoints*dim_);
86	chuckv	1293
87			// Copy the positon vector into a points vector for qhull.
88			std::vector<StuntDouble*>::iterator SD;
89			int i = 0;
90	gezelter	1812
91	chuckv	1374	for (SD =bodydoubles.begin(); SD != bodydoubles.end(); ++SD){
92			Vector3d pos = (*SD)->getPos();
93			ptArray[dim_ * i] = pos.x();
94			ptArray[dim_ * i + 1] = pos.y();
95			ptArray[dim_ * i + 2] = pos.z();
96			i++;
97			}
98	chuckv	1242
99	gezelter	1411	/* Clean up memory from previous convex hull calculations */
100	chuckv	1293	boolT ismalloc = False;
101	chuckv	1308
102	gezelter	1411	/* compute the hull for our local points (or all the points for single
103			processor versions) */
104	chuckv	1302	if (qh_new_qhull(dim_, numpoints, &ptArray[0], ismalloc,
105	chuckv	1374	const_cast<char *>(options_.c_str()), NULL, stderr)) {
106	gezelter	1411
107	chuckv	1374	sprintf(painCave.errMsg, "ConvexHull: Qhull failed to compute convex hull");
108			painCave.isFatal = 1;
109			simError();
110
111	chuckv	1293	} //qh_new_qhull
112
113
114			#ifdef IS_MPI
115	chuckv	1374	//If we are doing the mpi version, set up some vectors for data communication
116	chuckv	1242
117	chuckv	1374	int nproc = MPI::COMM_WORLD.Get_size();
118			int myrank = MPI::COMM_WORLD.Get_rank();
119			int localHullSites = 0;
120	chuckv	1293
121	gezelter	1384	std::vector<int> hullSitesOnProc(nproc, 0);
122			std::vector<int> coordsOnProc(nproc, 0);
123			std::vector<int> displacements(nproc, 0);
124			std::vector<int> vectorDisplacements(nproc, 0);
125
126	chuckv	1374	std::vector<double> coords;
127			std::vector<double> vels;
128	gezelter	1378	std::vector<int> indexMap;
129	chuckv	1374	std::vector<double> masses;
130
131			FORALLvertices{
132			localHullSites++;
133	chuckv	1242
134	chuckv	1374	int idx = qh_pointid(vertex->point);
135	gezelter	1378
136			indexMap.push_back(idx);
137
138	chuckv	1374	coords.push_back(ptArray[dim_ * idx]);
139			coords.push_back(ptArray[dim_ * idx + 1]);
140			coords.push_back(ptArray[dim_ * idx + 2]);
141	chuckv	1293
142	chuckv	1374	StuntDouble* sd = bodydoubles[idx];
143	chuckv	1188
144	chuckv	1374	Vector3d vel = sd->getVel();
145			vels.push_back(vel.x());
146			vels.push_back(vel.y());
147			vels.push_back(vel.z());
148	chuckv	1188
149	chuckv	1374	masses.push_back(sd->getMass());
150			}
151	chuckv	1188
152	chuckv	1374	MPI::COMM_WORLD.Allgather(&localHullSites, 1, MPI::INT, &hullSitesOnProc[0],
153			1, MPI::INT);
154	chuckv	1307
155	chuckv	1374	int globalHullSites = 0;
156	gezelter	1376	for (int iproc = 0; iproc < nproc; iproc++){
157	chuckv	1374	globalHullSites += hullSitesOnProc[iproc];
158			coordsOnProc[iproc] = dim_ * hullSitesOnProc[iproc];
159	chuckv	1302	}
160	chuckv	1293
161	chuckv	1374	displacements[0] = 0;
162			vectorDisplacements[0] = 0;
163	chuckv	1316
164	gezelter	1376	for (int iproc = 1; iproc < nproc; iproc++){
165	chuckv	1374	displacements[iproc] = displacements[iproc-1] + hullSitesOnProc[iproc-1];
166			vectorDisplacements[iproc] = vectorDisplacements[iproc-1] + coordsOnProc[iproc-1];
167	chuckv	1293	}
168
169	gezelter	1377	std::vector<double> globalCoords(dim_ * globalHullSites);
170			std::vector<double> globalVels(dim_ * globalHullSites);
171	chuckv	1374	std::vector<double> globalMasses(globalHullSites);
172	gezelter	1377
173	chuckv	1374	int count = coordsOnProc[myrank];
174	chuckv	1365
175	gezelter	1377	MPI::COMM_WORLD.Allgatherv(&coords[0], count, MPI::DOUBLE, &globalCoords[0],
176			&coordsOnProc[0], &vectorDisplacements[0],
177	chuckv	1374	MPI::DOUBLE);
178	chuckv	1302
179	gezelter	1377	MPI::COMM_WORLD.Allgatherv(&vels[0], count, MPI::DOUBLE, &globalVels[0],
180			&coordsOnProc[0], &vectorDisplacements[0],
181	chuckv	1374	MPI::DOUBLE);
182	chuckv	1302
183	chuckv	1374	MPI::COMM_WORLD.Allgatherv(&masses[0], localHullSites, MPI::DOUBLE,
184	gezelter	1377	&globalMasses[0], &hullSitesOnProc[0],
185			&displacements[0], MPI::DOUBLE);
186	chuckv	1365
187	chuckv	1293	// Free previous hull
188	chuckv	1242	qh_freeqhull(!qh_ALL);
189			qh_memfreeshort(&curlong, &totlong);
190	gezelter	1411	if (curlong \|\| totlong) {
191			sprintf(painCave.errMsg, "ConvexHull: qhull internal warning:\n"
192			"\tdid not free %d bytes of long memory (%d pieces)",
193			totlong, curlong);
194			painCave.isFatal = 1;
195			simError();
196			}
197	chuckv	1374
198			if (qh_new_qhull(dim_, globalHullSites, &globalCoords[0], ismalloc,
199			const_cast<char *>(options_.c_str()), NULL, stderr)){
200
201			sprintf(painCave.errMsg, "ConvexHull: Qhull failed to compute global convex hull");
202			painCave.isFatal = 1;
203			simError();
204
205	chuckv	1293	} //qh_new_qhull
206
207			#endif
208	gezelter	1708
209	chuckv	1404	intPoint = qh interior_point;
210			RealType calcvol = 0.0;
211	chuckv	1374	FORALLfacets {
212			Triangle face;
213	chuckv	1404	//Qhull sets the unit normal in facet->normal
214	chuckv	1374	Vector3d V3dNormal(facet->normal[0], facet->normal[1], facet->normal[2]);
215	chuckv	1404	face.setUnitNormal(V3dNormal);
216	chuckv	1371
217	chuckv	1374	RealType faceArea = qh_facetarea(facet);
218			face.setArea(faceArea);
219
220			vertices = qh_facet3vertex(facet);
221	chuckv	1293
222	chuckv	1374	coordT *center = qh_getcenter(vertices);
223			Vector3d V3dCentroid(center[0], center[1], center[2]);
224			face.setCentroid(V3dCentroid);
225	chuckv	1304
226	chuckv	1374	Vector3d faceVel = V3Zero;
227			Vector3d p[3];
228			RealType faceMass = 0.0;
229	gezelter	1377
230	chuckv	1374	int ver = 0;
231	chuckv	1293
232	chuckv	1374	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			Vector3d vel;
238			RealType mass;
239	chuckv	1293
240	chuckv	1302	#ifdef IS_MPI
241	chuckv	1374	vel = Vector3d(globalVels[dim_ * id],
242			globalVels[dim_ * id + 1],
243			globalVels[dim_ * id + 2]);
244			mass = globalMasses[id];
245
246	gezelter	1377	// localID will be between 0 and hullSitesOnProc[myrank] if we
247			// own this guy.
248
249	chuckv	1374	int localID = id - displacements[myrank];
250	gezelter	1377
251	chuckv	1410
252			if (localID >= 0 && localID < hullSitesOnProc[myrank]){
253	gezelter	1378	face.addVertexSD(bodydoubles[indexMap[localID]]);
254	chuckv	1410	}else{
255			face.addVertexSD(NULL);
256			}
257	chuckv	1307	#else
258	chuckv	1374	vel = bodydoubles[id]->getVel();
259			mass = bodydoubles[id]->getMass();
260			face.addVertexSD(bodydoubles[id]);
261	gezelter	1411	#endif
262	chuckv	1374	faceVel = faceVel + vel;
263			faceMass = faceMass + mass;
264			ver++;
265			} //Foreachvertex
266	chuckv	1302
267	chuckv	1374	face.addVertices(p[0], p[1], p[2]);
268			face.setFacetMass(faceMass);
269	gezelter	1668	face.setFacetVelocity(faceVel / RealType(3.0));
270	chuckv	1404	/*
271			RealType comparea = face.computeArea();
272			realT calcarea = qh_facetarea (facet);
273			Vector3d V3dCompNorm = -face.computeUnitNormal();
274			RealType thisOffset = ((0.0-p[0][0])V3dCompNorm[0] + (0.0-p[0][1])V3dCompNorm[1] + (0.0-p[0][2])*V3dCompNorm[2]);
275			RealType dist = facet->offset + intPoint[0]V3dNormal[0] + intPoint[1]V3dNormal[1] + intPoint[2]*V3dNormal[2];
276			std::cout << "facet offset and computed offset: " << facet->offset << " " << thisOffset << std::endl;
277			calcvol += -dist*comparea/qh hull_dim;
278			*/
279	chuckv	1374	Triangles_.push_back(face);
280			qh_settempfree(&vertices);
281
282			} //FORALLfacets
283
284			qh_getarea(qh facet_list);
285			volume_ = qh totvol;
286			area_ = qh totarea;
287	chuckv	1404	// std::cout << "My volume is: " << calcvol << " qhull volume is:" << volume_ << std::endl;
288	chuckv	1374	qh_freeqhull(!qh_ALL);
289			qh_memfreeshort(&curlong, &totlong);
290	gezelter	1411	if (curlong \|\| totlong) {
291			sprintf(painCave.errMsg, "ConvexHull: qhull internal warning:\n"
292			"\tdid not free %d bytes of long memory (%d pieces)",
293			totlong, curlong);
294			painCave.isFatal = 1;
295			simError();
296			}
297	chuckv	1097	}
298
299	chuckv	1374	void ConvexHull::printHull(const std::string& geomFileName) {
300	gezelter	1384
301			#ifdef IS_MPI
302			if (worldRank == 0) {
303			#endif
304	chuckv	1242	FILE *newGeomFile;
305
306			//create new .md file based on old .md file
307			newGeomFile = fopen(geomFileName.c_str(), "w");
308			qh_findgood_all(qh facet_list);
309			for (int i = 0; i < qh_PRINTEND; i++)
310			qh_printfacets(newGeomFile, qh PRINTout[i], qh facet_list, NULL, !qh_ALL);
311
312			fclose(newGeomFile);
313	gezelter	1384	#ifdef IS_MPI
314			}
315			#endif
316	chuckv	1097	}
317	chuckv	1242	#endif //QHULL