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gezelter |
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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. 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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* 2. 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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* SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your |
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* research, please cite the appropriate papers when you publish your |
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* work. Good starting points are: |
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* |
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* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
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* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
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* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). |
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* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
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* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
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*/ |
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#include <algorithm> |
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#include <functional> |
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#include "applications/sequentialProps/CenterOfMass.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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#include "utils/NumericConstant.hpp" |
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namespace OpenMD { |
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CenterOfMass::CenterOfMass(SimInfo* info, const std::string& filename, |
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const std::string& sele) |
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: SequentialAnalyzer(info, filename), selectionScript_(sele), |
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evaluator_(info), seleMan_(info) { |
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setOutputName(getPrefix(filename) + ".dens"); |
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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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void CenterOfMass::doFrame() { |
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StuntDouble* sd; |
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int i; |
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if (evaluator_.isDynamic()) { |
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seleMan_.setSelectionSet(evaluator_.evaluate()); |
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} |
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RealType mtot = 0.0; |
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Vector3d com(V3Zero); |
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RealType mass; |
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for (sd = seleMan_.beginSelected(i); sd != NULL; |
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sd = seleMan_.nextSelected(i)) { |
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mass = sd->getMass(); |
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mtot += mass; |
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com += sd->getPos() * mass; |
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} |
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com /= mtot; |
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values_.push_back( com ); |
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} |
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void CenterOfMass::writeSequence() { |
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std::ofstream ofs(outputFilename_.c_str(), std::ios::binary); |
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if (ofs.is_open()) { |
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ofs << "#" << getSequenceType() << "\n"; |
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ofs << "#extra information: " << extra_ << "\n"; |
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ofs << "#time\tvalue\n"; |
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for (unsigned int i = 0; i < times_.size(); ++i) { |
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ofs << times_[i] |
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<< "\t" << values_[i].x() |
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<< "\t" << values_[i].y() |
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<< "\t" << values_[i].z() |
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<< "\n"; |
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} |
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} else { |
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sprintf(painCave.errMsg, |
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"CenterOfMass::writeSequence Error: fail to open %s\n", |
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outputFilename_.c_str()); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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ofs.close(); |
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} |
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} |
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