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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() { |
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DirectionalAtom* ghostAtom = static_cast<DirectionalAtom*>(atom2_); |
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Vector3d pos1 = atom1_->getPos(); |
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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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double 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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/**@todo test correctness */ |
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ghostAtom->addTrq(cross(r32, force3) ); |
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} |
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} |
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} //end namespace oopse |
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