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/* |
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* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
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* |
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* The University of Notre Dame grants you ("Licensee") a |
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* non-exclusive, royalty free, license to use, modify and |
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* redistribute this software in source and binary code form, provided |
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* that the following conditions are met: |
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* |
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* 1. Acknowledgement of the program authors must be made in any |
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* publication of scientific results based in part on use of the |
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* program. An acceptable form of acknowledgement is citation of |
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* the article in which the program was described (Matthew |
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* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
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* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
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* Parallel Simulation Engine for Molecular Dynamics," |
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* J. Comput. Chem. 26, pp. 252-271 (2005)) |
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* |
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* 2. Redistributions of source code must retain the above copyright |
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* notice, this list of conditions and the following disclaimer. |
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* |
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* 3. Redistributions in binary form must reproduce the above copyright |
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* notice, this list of conditions and the following disclaimer in the |
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* documentation and/or other materials provided with the |
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* distribution. |
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* |
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* This software is provided "AS IS," without a warranty of any |
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* kind. All express or implied conditions, representations and |
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* warranties, including any implied warranty of merchantability, |
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* fitness for a particular purpose or non-infringement, are hereby |
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* excluded. The University of Notre Dame and its licensors shall not |
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* be liable for any damages suffered by licensee as a result of |
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* using, modifying or distributing the software or its |
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* derivatives. In no event will the University of Notre Dame or its |
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* licensors be liable for any lost revenue, profit or data, or for |
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* direct, indirect, special, consequential, incidental or punitive |
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* damages, however caused and regardless of the theory of liability, |
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* arising out of the use of or inability to use software, even if the |
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* University of Notre Dame has been advised of the possibility of |
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* such damages. |
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* |
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* |
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* RhoZ.cpp |
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* OOPSE-2.0 |
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* |
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* Created by Charles F. Vardeman II on 11/26/05. |
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* @author Charles F. Vardeman II |
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* @version $Id: RhoZ.cpp,v 1.2 2006-01-09 22:14:32 tim Exp $ |
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* |
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*/ |
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|
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/* Calculates Rho(Z) for density profile of liquid slab. */ |
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|
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#include <algorithm> |
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#include <fstream> |
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#include "applications/staticProps/RhoZ.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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namespace oopse { |
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|
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RhoZ::RhoZ(SimInfo* info, const std::string& filename, const std::string& sele, int len, int nrbins) |
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: StaticAnalyser(info, filename), selectionScript_(sele), evaluator_(info), seleMan_(info), len_(len), nRBins_(nrbins){ |
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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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|
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|
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deltaR_ = len_ /nRBins_; |
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|
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sliceSDLists_.resize(nRBins_); |
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density_.resize(nRBins_); |
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|
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setOutputName(getPrefix(filename) + ".RhoZ"); |
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} |
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|
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void RhoZ::process() { |
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DumpReader reader(info_, dumpFilename_); |
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int nFrames = reader.getNFrames(); |
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nProcessed_ = nFrames / step_; |
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|
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|
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for (int istep = 0; istep < nFrames; istep += step_) { |
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|
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StuntDouble* sd; |
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int i; |
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reader.readFrame(istep); |
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currentSnapshot_ = info_->getSnapshotManager()->getCurrentSnapshot(); |
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|
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double sliceVolume = currentSnapshot_->getVolume() /nRBins_; |
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//assume simulation box will never change |
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//Mat3x3d hmat = currentSnapshot_->getHmat(); |
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double halfBoxZ = len_ /2; |
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|
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if (evaluator_.isDynamic()) { |
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seleMan_.setSelectionSet(evaluator_.evaluate()); |
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} |
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|
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//wrap the stuntdoubles into a cell |
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for (sd = seleMan_.beginSelected(i); sd != NULL; sd = seleMan_.nextSelected(i)) { |
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Vector3d pos = sd->getPos(); |
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currentSnapshot_->wrapVector(pos); |
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sd->setPos(pos); |
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} |
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|
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//determine which atom belong to which slice |
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for (sd = seleMan_.beginSelected(i); sd != NULL; sd = seleMan_.nextSelected(i)) { |
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Vector3d pos = sd->getPos(); |
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int binNo = (pos.z() + halfBoxZ) /deltaR_; |
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sliceSDLists_[binNo].push_back(sd); |
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} |
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|
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//loop over the slices to calculate the densities |
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for (std::size_t j = 0; j < sliceSDLists_.size(); ++j) { |
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double totalMass = 0; |
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for (int k = 0; k < sliceSDLists_[j].size(); ++k) { |
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totalMass += sliceSDLists_[j][k]->getMass(); |
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} |
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density_[j] += totalMass/sliceVolume; |
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} |
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} |
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|
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|
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writeDensity(); |
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|
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} |
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|
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|
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|
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void RhoZ::writeDensity() { |
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std::ofstream rdfStream(outputFilename_.c_str()); |
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if (rdfStream.is_open()) { |
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rdfStream << "#RhoZ\n"; |
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rdfStream << "#selection: (" << selectionScript_ << ")\t"; |
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rdfStream << "#z\tdensity\n"; |
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for (int i = 0; i < density_.size(); ++i) { |
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double r = deltaR_ * (i + 0.5); |
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rdfStream << r << "\t" << density_[i]/nProcessed_ << "\n"; |
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} |
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|
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} else { |
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|
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sprintf(painCave.errMsg, "RhoZ: unable to open %s\n", outputFilename_.c_str()); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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|
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rdfStream.close(); |
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} |
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|
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} |
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