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* |
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* Created by Charles F. Vardeman II on 14 Dec 2006. |
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* @author Charles F. Vardeman II |
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< |
* @version $Id: NanoVolume.cpp,v 1.1 2007-09-17 20:11:47 chuckv Exp $ |
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> |
* @version $Id: NanoVolume.cpp,v 1.5 2007-12-06 20:40:30 chuckv Exp $ |
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* |
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*/ |
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|
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const std::string& filename, |
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const std::string& sele) |
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: StaticAnalyser(info, filename), selectionScript_(sele), evaluator_(info), seleMan_(info) { |
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< |
setOutputName(getPrefix(filename) + ".off"); |
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> |
setOutputName(getPrefix(filename) + ".avol"); |
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|
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evaluator_.loadScriptString(sele); |
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if (!evaluator_.isDynamic()) { |
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seleMan_.setSelectionSet(evaluator_.evaluate()); |
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} |
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+ |
frameCounter_ = 0; |
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totalVolume_ = 0.0; |
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} |
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|
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void NanoVolume::process() { |
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< |
|
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> |
#if defined(HAVE_CGAL) || defined(HAVE_QHULL) |
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Molecule* mol; |
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Atom* atom; |
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RigidBody* rb; |
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Vector3d vec; |
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int i,j; |
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|
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+ |
#ifdef HAVE_QHULL |
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ConvexHull* hull = new ConvexHull(); |
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#endif |
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#ifdef HAVE_CGAL |
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AlphaShape* hull = new AlphaShape(); |
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#endif |
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|
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DumpReader reader(info_, dumpFilename_); |
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int nFrames = reader.getNFrames(); |
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} |
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// Generate convex hull for this frame. |
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hull->genHull(pos_); |
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< |
// RealType hullVolume = hull->getVolume(); |
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< |
//std::cout <<"The volume for this hull is: "<< hullVolume << std::endl; |
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< |
|
| 134 |
> |
totalVolume_ += hull->getVolume(); |
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} |
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+ |
RealType avgVolume = totalVolume_/(RealType) frameCounter_; |
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+ |
//std::cout.precision(7); |
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+ |
//std::cout << avgVolume << std::endl; |
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+ |
|
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+ |
std::ofstream osq(getOutputFileName().c_str()); |
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+ |
osq.precision(7); |
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+ |
if (osq.is_open()){ |
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+ |
osq << avgVolume << std::endl; |
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+ |
|
| 145 |
+ |
} |
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+ |
osq.close(); |
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+ |
#else |
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+ |
sprintf(painCave.errMsg, "NanoVolume: Neither CGAL nor qhull support was compiled in!\n"); |
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+ |
painCave.isFatal = 1; |
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simError(); |
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#endif |
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} |
