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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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#include "primitives/DirectionalAtom.hpp" |
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namespace oopse { |
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/**@todo still a lot left to improve*/ |
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void GhostBend::calcForce() { |
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/**@todo still a lot left to improve*/ |
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void GhostBend::calcForce(RealType& angle) { |
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DirectionalAtom* ghostAtom = static_cast<DirectionalAtom*>(atom2_); |
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Vector3d pos1 = atom1_->getPos(); |
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Vector3d pos2 = ghostAtom->getPos(); |
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Vector3d r12 = pos1 - pos2; |
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double d12 = r12.length(); |
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RealType d12 = r12.length(); |
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double d12inv = 1.0 / d12; |
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RealType d12inv = 1.0 / d12; |
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Vector3d r32 = ghostAtom->getElectroFrame().getColumn(2); |
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double d32 = r32.length(); |
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RealType d32 = r32.length(); |
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double d32inv = 1.0 / d32; |
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RealType d32inv = 1.0 / d32; |
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double cosTheta = dot(r12, r32) / (d12 * d32); |
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RealType cosTheta = dot(r12, r32) / (d12 * d32); |
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//check roundoff |
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if (cosTheta > 1.0) { |
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cosTheta = 1.0; |
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cosTheta = 1.0; |
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} else if (cosTheta < -1.0) { |
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cosTheta = -1.0; |
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cosTheta = -1.0; |
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} |
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double theta = acos(cosTheta); |
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RealType theta = acos(cosTheta); |
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double firstDerivative; |
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RealType firstDerivative; |
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bendType_->calcForce(theta, firstDerivative, potential_); |
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double sinTheta = sqrt(1.0 - cosTheta * cosTheta); |
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RealType sinTheta = sqrt(1.0 - cosTheta * cosTheta); |
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if (fabs(sinTheta) < 1.0E-12) { |
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sinTheta = 1.0E-12; |
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sinTheta = 1.0E-12; |
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} |
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double commonFactor1 = -firstDerivative / sinTheta * d12inv; |
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double commonFactor2 = -firstDerivative / sinTheta * d32inv; |
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RealType commonFactor1 = -firstDerivative / sinTheta * d12inv; |
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RealType commonFactor2 = -firstDerivative / sinTheta * d32inv; |
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Vector3d force1 = commonFactor1*(r12*(d12inv*cosTheta) - r32*d32inv); |
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Vector3d force3 = commonFactor2*(r32*(d32inv*cosTheta) - r12*d12inv); |
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/**@todo test correctness */ |
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ghostAtom->addTrq(cross(r32, force3) ); |
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} |
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angle = theta /M_PI * 180.0; |
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} |
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} //end namespace oopse |
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