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/* |
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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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* 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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* 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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* 3. Redistributions in binary form must reproduce the above copyright |
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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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* 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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|
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/** |
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* @file DataStorage.cpp |
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* @author tlin |
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* @date 10/26/2004 |
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* @time 11:56am |
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* @version 1.0 |
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*/ |
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/** |
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* @file DataStorage.cpp |
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* @author tlin |
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* @date 10/26/2004 |
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* @version 1.0 |
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*/ |
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|
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#include "brains/DataStorage.hpp" |
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using namespace std; |
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namespace OpenMD { |
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|
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namespace oopse { |
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DataStorage::DataStorage() : size_(0), storageLayout_(0){ |
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|
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DataStorage::DataStorage() : size_(0), storageLayout_(0){ |
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} |
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|
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} |
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|
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DataStorage::DataStorage(int size, int storageLayout) : size_(size){ |
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DataStorage::DataStorage(int size, int storageLayout) : size_(size){ |
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setStorageLayout(storageLayout); |
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resize(size); |
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} |
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} |
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|
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int DataStorage::getSize() { |
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int DataStorage::getSize() { |
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|
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if (storageLayout_ & dslPosition && position.size() != size_) { |
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//error |
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std::cerr << "size does not match"<< std::endl; |
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//error |
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cerr << "size does not match"<< endl; |
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} |
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|
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if (storageLayout_ & dslVelocity && velocity.size() != size_) { |
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//error |
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std::cerr << "size does not match"<< std::endl; |
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//error |
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cerr << "size does not match"<< endl; |
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} |
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|
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if (storageLayout_ & dslForce && force.size() != size_) { |
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//error |
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cerr << "size does not match"<< endl; |
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} |
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|
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if (storageLayout_ & dslAmat && aMat.size() != size_) { |
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//error |
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std::cerr << "size does not match"<< std::endl; |
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//error |
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cerr << "size does not match"<< endl; |
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} |
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|
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if (storageLayout_ & dslAngularMomentum && angularMomentum.size() != size_) { |
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//error |
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std::cerr << "size does not match"<< std::endl; |
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//error |
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cerr << "size does not match"<< endl; |
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} |
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|
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if (storageLayout_ & dslElectroFrame && electroFrame.size() != size_) { |
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//error |
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std::cerr << "size does not match"<< std::endl; |
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if (storageLayout_ & dslTorque && torque.size() != size_) { |
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//error |
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cerr << "size does not match"<< endl; |
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} |
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|
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if (storageLayout_ & dslZAngle && zAngle.size() != size_) { |
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//error |
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std::cerr << "size does not match"<< std::endl; |
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if (storageLayout_ & dslParticlePot && particlePot.size() != size_) { |
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//error |
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cerr << "size does not match"<< endl; |
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} |
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|
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if (storageLayout_ & dslForce && force.size() != size_) { |
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//error |
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std::cerr << "size does not match"<< std::endl; |
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if (storageLayout_ & dslDensity && density.size() != size_) { |
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//error |
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cerr << "size does not match"<< endl; |
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} |
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|
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if (storageLayout_ & dslTorque && torque.size() != size_) { |
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//error |
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std::cerr << "size does not match"<< std::endl; |
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if (storageLayout_ & dslFunctional && functional.size() != size_) { |
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//error |
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cerr << "size does not match"<< endl; |
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} |
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|
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if (storageLayout_ & dslFunctionalDerivative && functionalDerivative.size() != size_) { |
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//error |
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cerr << "size does not match"<< endl; |
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} |
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|
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if (storageLayout_ & dslDipole && dipole.size() != size_) { |
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//error |
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cerr << "size does not match"<< endl; |
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} |
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|
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if (storageLayout_ & dslQuadrupole && quadrupole.size() != size_) { |
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//error |
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cerr << "size does not match"<< endl; |
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} |
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|
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if (storageLayout_ & dslElectricField && electricField.size() != size_) { |
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//error |
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cerr << "size does not match"<< endl; |
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} |
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|
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if (storageLayout_ & dslSkippedCharge && skippedCharge.size() != size_) { |
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//error |
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cerr << "size does not match"<< endl; |
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} |
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|
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if (storageLayout_ & dslFlucQPosition && flucQPos.size() != size_) { |
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//error |
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cerr << "size does not match"<< endl; |
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} |
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|
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if (storageLayout_ & dslFlucQVelocity && flucQVel.size() != size_) { |
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//error |
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cerr << "size does not match"<< endl; |
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} |
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|
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if (storageLayout_ & dslFlucQForce && flucQFrc.size() != size_) { |
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//error |
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cerr << "size does not match"<< endl; |
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} |
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|
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return size_; |
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|
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} |
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} |
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|
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void DataStorage::resize(int newSize) { |
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void DataStorage::resize(int newSize) { |
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|
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if (storageLayout_ & dslPosition) { |
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internalResize(position, newSize); |
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internalResize(position, newSize); |
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} |
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|
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if (storageLayout_ & dslVelocity) { |
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internalResize(velocity, newSize); |
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internalResize(velocity, newSize); |
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} |
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|
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if (storageLayout_ & dslForce) { |
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internalResize(force, newSize); |
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} |
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|
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if (storageLayout_ & dslAmat) { |
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internalResize(aMat, newSize); |
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internalResize(aMat, newSize); |
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} |
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|
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if (storageLayout_ & dslAngularMomentum) { |
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internalResize(angularMomentum, newSize); |
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internalResize(angularMomentum, newSize); |
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} |
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|
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if (storageLayout_ & dslTorque) { |
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internalResize(torque, newSize); |
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} |
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|
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if (storageLayout_ & dslElectroFrame) { |
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internalResize(electroFrame, newSize); |
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if (storageLayout_ & dslParticlePot) { |
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internalResize(particlePot, newSize); |
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} |
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|
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if (storageLayout_ & dslZAngle) { |
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internalResize(zAngle, newSize); |
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|
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if (storageLayout_ & dslDensity) { |
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internalResize(density, newSize); |
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} |
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|
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if (storageLayout_ & dslForce) { |
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internalResize(force, newSize); |
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> |
if (storageLayout_ & dslFunctional) { |
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internalResize(functional, newSize); |
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} |
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|
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if (storageLayout_ & dslTorque) { |
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internalResize(torque, newSize); |
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if (storageLayout_ & dslFunctionalDerivative) { |
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internalResize(functionalDerivative, newSize); |
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} |
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|
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if (storageLayout_ & dslDipole) { |
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internalResize(dipole, newSize); |
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} |
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|
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if (storageLayout_ & dslQuadrupole) { |
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internalResize(quadrupole, newSize); |
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} |
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|
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if (storageLayout_ & dslElectricField) { |
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internalResize(electricField, newSize); |
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} |
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|
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if (storageLayout_ & dslSkippedCharge) { |
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internalResize(skippedCharge, newSize); |
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} |
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|
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if (storageLayout_ & dslFlucQPosition) { |
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internalResize(flucQPos, newSize); |
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} |
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|
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if (storageLayout_ & dslFlucQVelocity) { |
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internalResize(flucQVel, newSize); |
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} |
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|
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if (storageLayout_ & dslFlucQForce) { |
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internalResize(flucQFrc, newSize); |
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} |
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|
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|
size_ = newSize; |
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< |
} |
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> |
} |
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|
|
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< |
void DataStorage::reserve(int size) { |
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> |
void DataStorage::reserve(int size) { |
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if (storageLayout_ & dslPosition) { |
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< |
position.reserve(size); |
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> |
position.reserve(size); |
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} |
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|
|
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if (storageLayout_ & dslVelocity) { |
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< |
velocity.reserve(size); |
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> |
velocity.reserve(size); |
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} |
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|
|
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+ |
if (storageLayout_ & dslForce) { |
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+ |
force.reserve(size); |
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} |
239 |
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|
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|
if (storageLayout_ & dslAmat) { |
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< |
aMat.reserve(size); |
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> |
aMat.reserve(size); |
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|
} |
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|
|
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if (storageLayout_ & dslAngularMomentum) { |
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< |
angularMomentum.reserve(size); |
245 |
> |
angularMomentum.reserve(size); |
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|
} |
247 |
|
|
248 |
< |
if (storageLayout_ & dslElectroFrame) { |
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< |
electroFrame.reserve(size); |
248 |
> |
if (storageLayout_ & dslTorque) { |
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> |
torque.reserve(size); |
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|
} |
251 |
|
|
252 |
< |
if (storageLayout_ & dslZAngle) { |
253 |
< |
zAngle.reserve(size); |
252 |
> |
if (storageLayout_ & dslParticlePot) { |
253 |
> |
particlePot.reserve(size); |
254 |
|
} |
255 |
|
|
256 |
< |
if (storageLayout_ & dslForce) { |
257 |
< |
force.reserve(size); |
258 |
< |
} |
256 |
> |
if (storageLayout_ & dslDensity) { |
257 |
> |
density.reserve(size); |
258 |
> |
} |
259 |
|
|
260 |
< |
if (storageLayout_ & dslTorque) { |
261 |
< |
torque.reserve(size); |
260 |
> |
if (storageLayout_ & dslFunctional) { |
261 |
> |
functional.reserve(size); |
262 |
|
} |
263 |
|
|
264 |
< |
} |
264 |
> |
if (storageLayout_ & dslFunctionalDerivative) { |
265 |
> |
functionalDerivative.reserve(size); |
266 |
> |
} |
267 |
|
|
268 |
< |
void DataStorage::copy(int source, int num, int target) { |
268 |
> |
if (storageLayout_ & dslDipole) { |
269 |
> |
dipole.reserve(size); |
270 |
> |
} |
271 |
> |
|
272 |
> |
if (storageLayout_ & dslQuadrupole) { |
273 |
> |
quadrupole.reserve(size); |
274 |
> |
} |
275 |
> |
|
276 |
> |
if (storageLayout_ & dslElectricField) { |
277 |
> |
electricField.reserve(size); |
278 |
> |
} |
279 |
> |
|
280 |
> |
if (storageLayout_ & dslSkippedCharge) { |
281 |
> |
skippedCharge.reserve(size); |
282 |
> |
} |
283 |
> |
|
284 |
> |
if (storageLayout_ & dslFlucQPosition) { |
285 |
> |
flucQPos.reserve(size); |
286 |
> |
} |
287 |
> |
|
288 |
> |
if (storageLayout_ & dslFlucQVelocity) { |
289 |
> |
flucQVel.reserve(size); |
290 |
> |
} |
291 |
> |
|
292 |
> |
if (storageLayout_ & dslFlucQForce) { |
293 |
> |
flucQFrc.reserve(size); |
294 |
> |
} |
295 |
> |
} |
296 |
> |
|
297 |
> |
void DataStorage::copy(int source, int num, int target) { |
298 |
|
if (num + target > size_ ) { |
299 |
< |
//error |
299 |
> |
//error |
300 |
|
} |
301 |
|
|
302 |
|
if (storageLayout_ & dslPosition) { |
303 |
< |
internalCopy(position, source, num, target); |
303 |
> |
internalCopy(position, source, num, target); |
304 |
|
} |
305 |
|
|
306 |
|
if (storageLayout_ & dslVelocity) { |
307 |
< |
internalCopy(velocity, source, num, target); |
308 |
< |
} |
307 |
> |
internalCopy(velocity, source, num, target); |
308 |
> |
} |
309 |
|
|
310 |
+ |
if (storageLayout_ & dslForce) { |
311 |
+ |
internalCopy(force, source, num, target); |
312 |
+ |
} |
313 |
+ |
|
314 |
|
if (storageLayout_ & dslAmat) { |
315 |
< |
internalCopy(aMat, source, num, target); |
316 |
< |
} |
315 |
> |
internalCopy(aMat, source, num, target); |
316 |
> |
} |
317 |
|
|
318 |
|
if (storageLayout_ & dslAngularMomentum) { |
319 |
< |
internalCopy(angularMomentum, source, num, target); |
319 |
> |
internalCopy(angularMomentum, source, num, target); |
320 |
|
} |
321 |
|
|
322 |
< |
if (storageLayout_ & dslElectroFrame) { |
323 |
< |
internalCopy(electroFrame, source, num, target); |
322 |
> |
if (storageLayout_ & dslTorque) { |
323 |
> |
internalCopy(torque, source, num, target); |
324 |
|
} |
205 |
– |
|
206 |
– |
if (storageLayout_ & dslZAngle) { |
207 |
– |
internalCopy(zAngle, source, num, target); |
208 |
– |
} |
325 |
|
|
326 |
< |
if (storageLayout_ & dslForce) { |
327 |
< |
internalCopy(force, source, num, target); |
212 |
< |
} |
213 |
< |
|
214 |
< |
if (storageLayout_ & dslTorque) { |
215 |
< |
internalCopy(torque, source, num, target); |
326 |
> |
if (storageLayout_ & dslParticlePot) { |
327 |
> |
internalCopy(particlePot, source, num, target); |
328 |
|
} |
217 |
– |
|
329 |
|
|
330 |
< |
} |
330 |
> |
if (storageLayout_ & dslDensity) { |
331 |
> |
internalCopy(density, source, num, target); |
332 |
> |
} |
333 |
|
|
334 |
< |
int DataStorage::getStorageLayout() { |
334 |
> |
if (storageLayout_ & dslFunctional) { |
335 |
> |
internalCopy(functional, source, num, target); |
336 |
> |
} |
337 |
> |
|
338 |
> |
if (storageLayout_ & dslFunctionalDerivative) { |
339 |
> |
internalCopy(functionalDerivative, source, num, target); |
340 |
> |
} |
341 |
> |
|
342 |
> |
if (storageLayout_ & dslDipole) { |
343 |
> |
internalCopy(dipole, source, num, target); |
344 |
> |
} |
345 |
> |
|
346 |
> |
if (storageLayout_ & dslQuadrupole) { |
347 |
> |
internalCopy(quadrupole, source, num, target); |
348 |
> |
} |
349 |
> |
|
350 |
> |
if (storageLayout_ & dslElectricField) { |
351 |
> |
internalCopy(electricField, source, num, target); |
352 |
> |
} |
353 |
> |
|
354 |
> |
if (storageLayout_ & dslSkippedCharge) { |
355 |
> |
internalCopy(skippedCharge, source, num, target); |
356 |
> |
} |
357 |
> |
|
358 |
> |
if (storageLayout_ & dslFlucQPosition) { |
359 |
> |
internalCopy(flucQPos, source, num, target); |
360 |
> |
} |
361 |
> |
|
362 |
> |
if (storageLayout_ & dslFlucQVelocity) { |
363 |
> |
internalCopy(flucQVel, source, num, target); |
364 |
> |
} |
365 |
> |
if (storageLayout_ & dslFlucQForce) { |
366 |
> |
internalCopy(flucQFrc, source, num, target); |
367 |
> |
} |
368 |
> |
} |
369 |
> |
|
370 |
> |
int DataStorage::getStorageLayout() { |
371 |
|
return storageLayout_; |
372 |
< |
} |
372 |
> |
} |
373 |
|
|
374 |
< |
void DataStorage::setStorageLayout(int layout) { |
374 |
> |
void DataStorage::setStorageLayout(int layout) { |
375 |
|
storageLayout_ = layout; |
376 |
|
resize(size_); |
377 |
< |
} |
377 |
> |
} |
378 |
|
|
379 |
< |
double* DataStorage::getArrayPointer(int whichArray) { |
379 |
> |
RealType* DataStorage::getArrayPointer(int whichArray) { |
380 |
|
|
381 |
|
switch (whichArray) { |
382 |
< |
case dslPosition: |
383 |
< |
return internalGetArrayPointer(position); |
235 |
< |
break; |
382 |
> |
case dslPosition: |
383 |
> |
return internalGetArrayPointer(position); |
384 |
|
|
385 |
< |
case dslVelocity: |
386 |
< |
return internalGetArrayPointer(velocity); |
239 |
< |
break; |
385 |
> |
case dslVelocity: |
386 |
> |
return internalGetArrayPointer(velocity); |
387 |
|
|
388 |
< |
case dslAmat: |
389 |
< |
return internalGetArrayPointer(aMat); |
390 |
< |
break; |
388 |
> |
case dslForce: |
389 |
> |
return internalGetArrayPointer(force); |
390 |
> |
|
391 |
> |
case dslAmat: |
392 |
> |
return internalGetArrayPointer(aMat); |
393 |
|
|
394 |
< |
case dslAngularMomentum: |
395 |
< |
return internalGetArrayPointer(angularMomentum); |
247 |
< |
break; |
394 |
> |
case dslAngularMomentum: |
395 |
> |
return internalGetArrayPointer(angularMomentum); |
396 |
|
|
397 |
< |
case dslElectroFrame: |
398 |
< |
return internalGetArrayPointer(electroFrame); |
251 |
< |
break; |
252 |
< |
|
253 |
< |
case dslZAngle: |
254 |
< |
return internalGetArrayPointer(zAngle); |
255 |
< |
break; |
397 |
> |
case dslTorque: |
398 |
> |
return internalGetArrayPointer(torque); |
399 |
|
|
400 |
< |
case dslForce: |
401 |
< |
return internalGetArrayPointer(force); |
259 |
< |
break; |
400 |
> |
case dslParticlePot: |
401 |
> |
return internalGetArrayPointer(particlePot); |
402 |
|
|
403 |
< |
case dslTorque: |
404 |
< |
return internalGetArrayPointer(torque); |
263 |
< |
break; |
264 |
< |
|
265 |
< |
default: |
266 |
< |
//error message |
267 |
< |
return NULL; |
403 |
> |
case dslDensity: |
404 |
> |
return internalGetArrayPointer(density); |
405 |
|
|
406 |
+ |
case dslFunctional: |
407 |
+ |
return internalGetArrayPointer(functional); |
408 |
+ |
|
409 |
+ |
case dslFunctionalDerivative: |
410 |
+ |
return internalGetArrayPointer(functionalDerivative); |
411 |
+ |
|
412 |
+ |
case dslDipole: |
413 |
+ |
return internalGetArrayPointer(dipole); |
414 |
+ |
|
415 |
+ |
case dslQuadrupole: |
416 |
+ |
return internalGetArrayPointer(quadrupole); |
417 |
+ |
|
418 |
+ |
case dslElectricField: |
419 |
+ |
return internalGetArrayPointer(electricField); |
420 |
+ |
|
421 |
+ |
case dslSkippedCharge: |
422 |
+ |
return internalGetArrayPointer(skippedCharge); |
423 |
+ |
|
424 |
+ |
case dslFlucQPosition: |
425 |
+ |
return internalGetArrayPointer(flucQPos); |
426 |
+ |
|
427 |
+ |
case dslFlucQVelocity: |
428 |
+ |
return internalGetArrayPointer(flucQVel); |
429 |
+ |
|
430 |
+ |
case dslFlucQForce: |
431 |
+ |
return internalGetArrayPointer(flucQFrc); |
432 |
+ |
|
433 |
+ |
default: |
434 |
+ |
//error message |
435 |
+ |
return NULL; |
436 |
|
} |
437 |
< |
} |
437 |
> |
} |
438 |
|
|
439 |
< |
double* DataStorage::internalGetArrayPointer(std::vector<Vector3d>& v) { |
440 |
< |
if (v.size() == 0) { |
441 |
< |
return NULL; |
439 |
> |
RealType* DataStorage::internalGetArrayPointer(std::vector<Vector3d>& v) { |
440 |
> |
if (v.empty()) { |
441 |
> |
return NULL; |
442 |
|
} else { |
443 |
< |
return v[0].getArrayPointer(); |
443 |
> |
return v[0].getArrayPointer(); |
444 |
|
} |
445 |
< |
} |
445 |
> |
} |
446 |
|
|
447 |
< |
double* DataStorage::internalGetArrayPointer(std::vector<RotMat3x3d>& v) { |
448 |
< |
if (v.size() == 0) { |
449 |
< |
return NULL; |
447 |
> |
RealType* DataStorage::internalGetArrayPointer(std::vector<Mat3x3d>& v) { |
448 |
> |
if (v.empty()) { |
449 |
> |
return NULL; |
450 |
|
} else { |
451 |
< |
return v[0].getArrayPointer(); |
451 |
> |
return v[0].getArrayPointer(); |
452 |
|
} |
453 |
|
|
454 |
< |
} |
454 |
> |
} |
455 |
|
|
456 |
< |
double* DataStorage::internalGetArrayPointer(std::vector<double>& v) { |
457 |
< |
if (v.size() == 0) { |
458 |
< |
return NULL; |
456 |
> |
RealType* DataStorage::internalGetArrayPointer(std::vector<RealType>& v) { |
457 |
> |
if (v.empty()) { |
458 |
> |
return NULL; |
459 |
|
} else { |
460 |
< |
return &(v[0]); |
460 |
> |
return &(v[0]); |
461 |
|
} |
462 |
|
|
463 |
< |
} |
463 |
> |
} |
464 |
|
|
465 |
< |
template<typename T> |
466 |
< |
void DataStorage::internalResize(std::vector<T>& v, int newSize){ |
465 |
> |
template<typename T> |
466 |
> |
void DataStorage::internalResize(std::vector<T>& v, int newSize){ |
467 |
|
int oldSize = v.size(); |
468 |
|
|
469 |
|
if (oldSize == newSize) { |
470 |
< |
return; |
470 |
> |
return; |
471 |
|
} else if (oldSize < newSize) { |
472 |
< |
v.insert(v.end(), newSize-oldSize, T()); |
472 |
> |
v.insert(v.end(), newSize-oldSize, T()); |
473 |
|
} else { |
474 |
< |
typename std::vector<T>::iterator i; |
475 |
< |
i = v.begin(); |
476 |
< |
std::advance(i, newSize); |
477 |
< |
v.erase(i, v.end()); |
474 |
> |
typename std::vector<T>::iterator i; |
475 |
> |
i = v.begin(); |
476 |
> |
std::advance(i, newSize); |
477 |
> |
v.erase(i, v.end()); |
478 |
|
} |
479 |
< |
} |
479 |
> |
} |
480 |
|
|
481 |
< |
template<typename T> |
482 |
< |
void DataStorage::internalCopy(std::vector<T>& v, int source, int num, int target) { |
481 |
> |
template<typename T> |
482 |
> |
void DataStorage::internalCopy(std::vector<T>& v, int source, int num, int target) { |
483 |
|
typename std::vector<T>::iterator first; |
484 |
|
typename std::vector<T>::iterator last; |
485 |
|
typename std::vector<T>::iterator result; |
494 |
|
std::advance(result, target ); |
495 |
|
|
496 |
|
std::copy(first, last, result); |
497 |
< |
} |
497 |
> |
} |
498 |
|
|
499 |
< |
int DataStorage::getBytesPerStuntDouble(int layout) { |
499 |
> |
int DataStorage::getBytesPerStuntDouble(int layout) { |
500 |
|
int bytes = 0; |
501 |
|
if (layout & dslPosition) { |
502 |
< |
bytes += sizeof(Vector3d); |
336 |
< |
} else if (layout & dslVelocity) { |
337 |
< |
bytes += sizeof(Vector3d); |
338 |
< |
} else if (layout & dslAmat) { |
339 |
< |
bytes += sizeof(Mat3x3d); |
340 |
< |
} else if (layout & dslAngularMomentum) { |
341 |
< |
bytes += sizeof(Vector3d); |
342 |
< |
} else if (layout & dslElectroFrame) { |
343 |
< |
bytes += sizeof(Mat3x3d); |
344 |
< |
} else if (layout & dslZAngle) { |
345 |
< |
bytes += sizeof(Vector3d); |
346 |
< |
} else if (layout & dslForce) { |
347 |
< |
bytes += sizeof(Vector3d); |
348 |
< |
} else if (layout & dslTorque) { |
349 |
< |
bytes += sizeof(Vector3d); |
502 |
> |
bytes += sizeof(Vector3d); |
503 |
|
} |
504 |
+ |
if (layout & dslVelocity) { |
505 |
+ |
bytes += sizeof(Vector3d); |
506 |
+ |
} |
507 |
+ |
if (layout & dslForce) { |
508 |
+ |
bytes += sizeof(Vector3d); |
509 |
+ |
} |
510 |
+ |
if (layout & dslAmat) { |
511 |
+ |
bytes += sizeof(RotMat3x3d); |
512 |
+ |
} |
513 |
+ |
if (layout & dslAngularMomentum) { |
514 |
+ |
bytes += sizeof(Vector3d); |
515 |
+ |
} |
516 |
+ |
if (layout & dslTorque) { |
517 |
+ |
bytes += sizeof(Vector3d); |
518 |
+ |
} |
519 |
+ |
if (layout & dslParticlePot) { |
520 |
+ |
bytes += sizeof(RealType); |
521 |
+ |
} |
522 |
+ |
if (layout & dslDensity) { |
523 |
+ |
bytes += sizeof(RealType); |
524 |
+ |
} |
525 |
+ |
if (layout & dslFunctional) { |
526 |
+ |
bytes += sizeof(RealType); |
527 |
+ |
} |
528 |
+ |
if (layout & dslFunctionalDerivative) { |
529 |
+ |
bytes += sizeof(RealType); |
530 |
+ |
} |
531 |
+ |
if (layout & dslDipole) { |
532 |
+ |
bytes += sizeof(Vector3d); |
533 |
+ |
} |
534 |
+ |
if (layout & dslQuadrupole) { |
535 |
+ |
bytes += sizeof(Mat3x3d); |
536 |
+ |
} |
537 |
+ |
if (layout & dslElectricField) { |
538 |
+ |
bytes += sizeof(Vector3d); |
539 |
+ |
} |
540 |
+ |
if (layout & dslSkippedCharge) { |
541 |
+ |
bytes += sizeof(RealType); |
542 |
+ |
} |
543 |
+ |
if (layout & dslFlucQPosition) { |
544 |
+ |
bytes += sizeof(RealType); |
545 |
+ |
} |
546 |
+ |
if (layout & dslFlucQVelocity) { |
547 |
+ |
bytes += sizeof(RealType); |
548 |
+ |
} |
549 |
+ |
if (layout & dslFlucQForce) { |
550 |
+ |
bytes += sizeof(RealType); |
551 |
+ |
} |
552 |
+ |
|
553 |
|
return bytes; |
554 |
< |
} |
554 |
> |
} |
555 |
|
|
556 |
|
} |