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root/OpenMD/trunk/src/selection/HullFinder.cpp
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Comparing trunk/src/selection/HullFinder.cpp (file contents):
Revision 1801 by gezelter, Mon Oct 1 18:21:15 2012 UTC vs.
Revision 1879 by gezelter, Sun Jun 16 15:15:42 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();
106 + #endif
107 +    
108 +    std::vector<Triangle> sMesh = surfaceMesh_->getMesh();
109 +    // Loop over the mesh faces
110 +    std::vector<Triangle>::iterator face;
111 +    std::vector<StuntDouble*>::iterator vertex;
112 +
113 +    // This will work in parallel because the triangles returned by the mesh
114 +    // have a NULL stuntDouble if this processor doesn't own the
115 +    
116 +    for (face = sMesh.begin(); face != sMesh.end(); ++face) {
117 +      Triangle thisTriangle = *face;
118 +      std::vector<StuntDouble*> vertexSDs = thisTriangle.getVertices();
119 +      for (vertex = vertexSDs.begin(); vertex != vertexSDs.end(); ++vertex) {
120 +        if ((*vertex) != NULL) {
121 +          bsResult.setBitOn((*vertex)->getGlobalIndex());          
122 +        }
123 +      }
124 +    }
125 +    return bsResult;
126 +  }
127 +
128 +  OpenMDBitSet HullFinder::findHull(int frame) {
129 +    Snapshot* currSnapshot = info_->getSnapshotManager()->getSnapshot(frame);
130 +    OpenMDBitSet bsResult(nStuntDoubles_);
131 + #ifdef HAVE_QHULL
132 +    surfaceMesh_->computeHull(localSites_);
133 + #else
134 +    sprintf( painCave.errMsg,
135 +             "HullFinder : Hull calculation is not possible without libqhull.\n"
136 +             "\tPlease rebuild OpenMD with qhull enabled.");
137        painCave.severity = OPENMD_ERROR;
138        painCave.isFatal = 1;
139        simError();

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