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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 1.5 2007-12-06 20:40:30 chuckv Exp $ |
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* @version $Id: NanoVolume.cpp,v 1.8 2008-10-15 18:26:01 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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int i,j; |
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#ifdef HAVE_QHULL |
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ConvexHull* hull = new ConvexHull(); |
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ConvexHull* thishull = 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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// AlphaShape* hull = new AlphaShape(); |
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ConvexHull* thishull = new ConvexHull(); |
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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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frameCounter_ = 0; |
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pos_.reserve(info_->getNGlobalAtoms()); |
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theAtoms_.reserve(info_->getNGlobalAtoms()); |
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for (int istep = 0; istep < nFrames; istep += step_) { |
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reader.readFrame(istep); |
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currentSnapshot_ = info_->getSnapshotManager()->getCurrentSnapshot(); |
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// Clear pos vector between each frame. |
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pos_.clear(); |
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theAtoms_.clear(); |
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if (evaluator_.isDynamic()) { |
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seleMan_.setSelectionSet(evaluator_.evaluate()); |
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// outer loop is over the selected StuntDoubles: |
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for (sd = seleMan_.beginSelected(i); sd != NULL; |
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sd = seleMan_.nextSelected(i)) { |
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sd = seleMan_.nextSelected(i)) { |
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pos_.push_back(sd->getPos()); |
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theAtoms_.push_back(sd); |
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myIndex = sd->getGlobalIndex(); |
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} |
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/* |
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for (mol = info_->beginMolecule(mi); mol != NULL; |
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mol = info_->nextMolecule(mi)) { |
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for (atom = mol->beginAtom(ai); atom != NULL; |
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atom = mol->nextAtom(ai)) { |
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theAtoms_.push_back(atom); |
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} |
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} |
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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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totalVolume_ += hull->getVolume(); |
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thishull->computeHull(theAtoms_); |
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// totalVolume_ += hull->getVolume(); |
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} |
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RealType avgVolume = totalVolume_/(RealType) frameCounter_; |
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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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} |
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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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} |
