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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, 24107 (2008). |
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* [4] Vardeman & Gezelter, in progress (2009). |
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< |
* |
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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 1.15 2009-11-25 20:01:59 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 OpenMD { |
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|
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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, |
