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root/OpenMD/trunk/src/selection/HullFinder.cpp
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Comparing trunk/src/selection/HullFinder.cpp (file contents):
Revision 1816 by gezelter, Fri Dec 7 18:33:33 2012 UTC vs.
Revision 1903 by gezelter, Tue Jul 16 18:58:08 2013 UTC

# Line 35 | Line 35
35   *                                                                      
36   * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).            
37   * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
38 < * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
38 > * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).          
39   * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40   * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
# Line 88 | Line 88 | namespace OpenMD {
88   #endif
89    }
90  
91 +  HullFinder::~HullFinder() {
92 +    delete surfaceMesh_;
93 +  }
94 +
95    OpenMDBitSet HullFinder::findHull() {
92 –    Snapshot* currSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
96      OpenMDBitSet bsResult(nStuntDoubles_);
97   #ifdef HAVE_QHULL
98      surfaceMesh_->computeHull(localSites_);
# Line 97 | Line 100 | namespace OpenMD {
100      sprintf( painCave.errMsg,
101               "HullFinder : Hull calculation is not possible without libqhull.\n"
102               "\tPlease rebuild OpenMD with qhull enabled.");
103 <      painCave.severity = OPENMD_ERROR;
104 <      painCave.isFatal = 1;
105 <      simError();
103 >    painCave.severity = OPENMD_ERROR;
104 >    painCave.isFatal = 1;
105 >    simError();
106   #endif
107      
108      std::vector<Triangle> sMesh = surfaceMesh_->getMesh();
106 –    int nTriangles = sMesh.size();
109      // Loop over the mesh faces
110      std::vector<Triangle>::iterator face;
111      std::vector<StuntDouble*>::iterator vertex;
# Line 124 | Line 126 | namespace OpenMD {
126    }
127  
128    OpenMDBitSet HullFinder::findHull(int frame) {
127 –    Snapshot* currSnapshot = info_->getSnapshotManager()->getSnapshot(frame);
129      OpenMDBitSet bsResult(nStuntDoubles_);
130   #ifdef HAVE_QHULL
131      surfaceMesh_->computeHull(localSites_);
# Line 138 | Line 139 | namespace OpenMD {
139   #endif
140      
141      std::vector<Triangle> sMesh = surfaceMesh_->getMesh();
141 –    int nTriangles = sMesh.size();
142      // Loop over the mesh faces
143      std::vector<Triangle>::iterator face;
144      std::vector<StuntDouble*>::iterator vertex;
# Line 155 | Line 155 | namespace OpenMD {
155          }
156        }
157      }
158 +    surfaceArea_ = surfaceMesh_->getArea();
159      return bsResult;
160    }
161  

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