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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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* 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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* BondOrderParameter.hpp |
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* OOPSE-4 |
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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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* [4] , Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). * |
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* Created by J. Daniel Gezelter on 09/26/06 |
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* @author J. Daniel Gezelter |
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* @version $Id: BondOrderParameter.hpp,v 1.14 2006-09-26 16:08:44 gezelter Exp $ |
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* @version $Id$ |
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* |
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*/ |
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|
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#include "applications/staticProps/StaticAnalyser.hpp" |
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#include "math/Vector3.hpp" |
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#include "math/SphericalHarmonic.hpp" |
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#include "math/Wigner3jm_interface.h" |
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|
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namespace oopse { |
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namespace OpenMD { |
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|
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/** |
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* @class BondOrderParameter |
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* distance-dependent weighting as used in the second reference above. |
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* |
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* The selection script can be utilized to look at specific types of |
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* central atoms. A dynamic selector can also be utilized. By default, |
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* this class computes the Q_{l} and \hat{W}_{l} parameters up to l = 12. |
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* The completed configurational averages of these values as |
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* well as the distributions of atomic q_{l} and \hat{w}_{l} values |
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* are then placed in .boq and .bow files. |
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* central atoms. A dynamic selector can also be utilized. By |
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* default, this class computes the \f[ Q_{l} \f] and |
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* \f[ \hat{W}_{l} \f] parameters up to \f[ l = 12 \f]. The completed |
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* configurational averages of these values as well as the |
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* distributions of atomic \f[ q_{l} \f] and \f[ \hat{w}_{l} \f] |
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* values are then placed in .boq and .bow files. |
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*/ |
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class BondOrderParameter : public StaticAnalyser{ |
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public: |
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virtual void process(); |
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|
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private: |
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virtual void initalizeHistogram(); |
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virtual void initializeHistogram(); |
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virtual void collectHistogram(std::vector<RealType> q, |
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std::vector<ComplexType> what); |
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void writeOrderParameter(std::vector<RealType> Q, |
