ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/OpenMD/branches/development/src/selection/HullFinder.cpp
(Generate patch)

Comparing branches/development/src/selection/HullFinder.cpp (file contents):
Revision 1465 by chuckv, Fri Jul 9 23:08:25 2010 UTC vs.
Revision 1831 by gezelter, Thu Jan 10 14:06:34 2013 UTC

# Line 36 | Line 36
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).          
39 < * [4]  Vardeman & Gezelter, in progress (2009).                        
39 > * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40 > * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
42  
43   #include "selection/HullFinder.hpp"
# Line 52 | Line 53 | namespace OpenMD {
53      
54      SimInfo::MoleculeIterator mi;
55      Molecule* mol;
56 <    StuntDouble* integrableObject;
56 >    StuntDouble* sd;
57      Molecule::IntegrableObjectIterator  ioi;
58      Molecule::AtomIterator ai;
59      Atom* atom;
# Line 63 | Line 64 | namespace OpenMD {
64           mol = info_->nextMolecule(mi)) {
65          
66        // Hull is constructed from all known integrable objects.
67 <      for (integrableObject = mol->beginIntegrableObject(ioi);
68 <           integrableObject != NULL;
69 <           integrableObject = mol->nextIntegrableObject(ioi)) {
70 <        localSites_.push_back(integrableObject);
67 >      for (sd = mol->beginIntegrableObject(ioi);
68 >           sd != NULL;
69 >           sd = mol->nextIntegrableObject(ioi)) {
70 >        localSites_.push_back(sd);
71        }
72        
73        // selection can include atoms (which may be a subset of the IOs)
# Line 88 | Line 89 | namespace OpenMD {
89    }
90  
91    OpenMDBitSet HullFinder::findHull() {
91    StuntDouble* sd;
92      Snapshot* currSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
93      OpenMDBitSet bsResult(nStuntDoubles_);
94   #ifdef HAVE_QHULL
95      surfaceMesh_->computeHull(localSites_);
96   #else
97      sprintf( painCave.errMsg,
98 <             "HullFinder error: Hull calculation is not possible without libqhull.\n",
99 <             "Please rebuild OpenMD with qhull enabled.");
98 >             "HullFinder : Hull calculation is not possible without libqhull.\n"
99 >             "\tPlease rebuild OpenMD with qhull enabled.");
100        painCave.severity = OPENMD_ERROR;
101        painCave.isFatal = 1;
102        simError();
# Line 108 | Line 108 | namespace OpenMD {
108      std::vector<Triangle>::iterator face;
109      std::vector<StuntDouble*>::iterator vertex;
110  
111 +    // This will work in parallel because the triangles returned by the mesh
112 +    // have a NULL stuntDouble if this processor doesn't own the
113 +    
114      for (face = sMesh.begin(); face != sMesh.end(); ++face) {
115        Triangle thisTriangle = *face;
116        std::vector<StuntDouble*> vertexSDs = thisTriangle.getVertices();
# Line 120 | 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   }

Diff Legend

Removed lines
+ Added lines
< Changed lines
> Changed lines