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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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* [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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* |
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– |
* |
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* Triangle.cpp |
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* |
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* Purpose: Provide basic triangle object for OpenMD |
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* |
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* Created by Charles F. Vardeman II on 29 July 2008. |
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* @author Charles F. Vardeman II |
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* @version $Id: Triangle.cpp,v 1.4 2009-11-25 20:02:01 gezelter Exp $ |
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* @version $Id$ |
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* |
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*/ |
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Vector3d Triangle::computeCentroid(){ |
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HaveCentroid_ = true; |
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centroid_ = (vertices_[0] + vertices_[1] + vertices_[2])/3.0; |
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centroid_ = (vertices_[0] + vertices_[1] + vertices_[2])/RealType(3.0); |
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return centroid_; |
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} |
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const Vector3d& rj2, |
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RealType s, RealType viscosity){ |
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Vector3d v2 = (rj0 + rj1 + rj2)/3.0; // sub-centroid |
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Vector3d v2 = (rj0 + rj1 + rj2) / RealType(3.0); // sub-centroid |
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Vector3d dr = ri - v2; // real centroid to sub-centroid |
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RealType l2 = 1.0/dr.lengthSquare(); |
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RealType l2 = RealType(1.0)/dr.lengthSquare(); |
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Mat3x3d G; |
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G = (SquareMatrix3<RealType>::identity() + outProduct(dr,dr)*l2)*sqrt(l2); |
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G = (SquareMatrix3<RealType>::identity() + outProduct(dr,dr)*l2)*RealType(sqrt(l2)); |
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G *= 0.125/3.14159285358979; |
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G *= s/viscosity; |