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root/OpenMD/branches/development/src/selection/HullFinder.cpp
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Comparing branches/development/src/selection/HullFinder.cpp (file contents):
Revision 1803 by gezelter, Wed Oct 3 14:20:07 2012 UTC vs.
Revision 1850 by gezelter, Wed Feb 20 15:39:39 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 123 | Line 123 | namespace OpenMD {
123      return bsResult;
124    }
125  
126 +  OpenMDBitSet HullFinder::findHull(int frame) {
127 +    Snapshot* currSnapshot = info_->getSnapshotManager()->getSnapshot(frame);
128 +    OpenMDBitSet bsResult(nStuntDoubles_);
129 + #ifdef HAVE_QHULL
130 +    surfaceMesh_->computeHull(localSites_);
131 + #else
132 +    sprintf( painCave.errMsg,
133 +             "HullFinder : Hull calculation is not possible without libqhull.\n"
134 +             "\tPlease rebuild OpenMD with qhull enabled.");
135 +      painCave.severity = OPENMD_ERROR;
136 +      painCave.isFatal = 1;
137 +      simError();
138 + #endif
139 +    
140 +    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;
145 +
146 +    // This will work in parallel because the triangles returned by the mesh
147 +    // have a NULL stuntDouble if this processor doesn't own the
148 +    
149 +    for (face = sMesh.begin(); face != sMesh.end(); ++face) {
150 +      Triangle thisTriangle = *face;
151 +      std::vector<StuntDouble*> vertexSDs = thisTriangle.getVertices();
152 +      for (vertex = vertexSDs.begin(); vertex != vertexSDs.end(); ++vertex) {
153 +        if ((*vertex) != NULL) {
154 +          bsResult.setBitOn((*vertex)->getGlobalIndex());          
155 +        }
156 +      }
157 +    }
158 +    return bsResult;
159 +  }
160 +
161   }

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