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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 1.6 2008-01-08 19:36:28 chuckv Exp $ |
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* |
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*/ |
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#include "applications/staticProps/NanoVolume.hpp" |
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#include "math/ConvexHull.hpp" |
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#include "math/AlphaShape.hpp" |
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#include "utils/simError.h" |
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#include "io/DumpReader.hpp" |
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#include "primitives/Molecule.hpp" |
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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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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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void NanoVolume::process() { |
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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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#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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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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// 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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|
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} |
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osq.close(); |
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*/ |
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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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} |
