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#include "primitives/GhostTorsion.hpp" |
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namespace oopse { |
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GhostTorsion::GhostTorsion(Atom *atom1, Atom *atom2, DirectionalAtom* ghostAtom, |
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TorsionType *tt) : Torsion(atom1, atom2, ghostAtom, ghostAtom, tt) {} |
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void GhostTorsion::calcForce() { |
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GhostTorsion::GhostTorsion(Atom *atom1, Atom *atom2, |
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DirectionalAtom* ghostAtom, TorsionType *tt) |
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: Torsion(atom1, atom2, ghostAtom, ghostAtom, tt) {} |
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void GhostTorsion::calcForce(RealType& angle) { |
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DirectionalAtom* ghostAtom = static_cast<DirectionalAtom*>(atom3_); |
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Vector3d pos1 = atom1_->getPos(); |
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Vector3d pos2 = atom2_->getPos(); |
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Vector3d pos3 = ghostAtom->getPos(); |
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Vector3d r21 = pos1 - pos2; |
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Vector3d r32 = pos2 - pos3; |
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Vector3d r43 = ghostAtom->getElectroFrame().getColumn(2); |
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// Calculate the cross products and distances |
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Vector3d A = cross(r21, r32); |
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double rA = A.length(); |
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RealType rA = A.length(); |
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Vector3d B = cross(r32, r43); |
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double rB = B.length(); |
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RealType rB = B.length(); |
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Vector3d C = cross(r32, A); |
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double rC = C.length(); |
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RealType rC = C.length(); |
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A.normalize(); |
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B.normalize(); |
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C.normalize(); |
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// Calculate the sin and cos |
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double cos_phi = dot(A, B) ; |
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double sin_phi = dot(C, B); |
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double dVdPhi; |
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torsionType_->calcForce(cos_phi, sin_phi, potential_, dVdPhi); |
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RealType cos_phi = dot(A, B) ; |
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RealType dVdcosPhi; |
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torsionType_->calcForce(cos_phi, potential_, dVdcosPhi); |
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Vector3d dcosdA = (cos_phi * A - B) /rA; |
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Vector3d dcosdB = (cos_phi * B - A) /rB; |
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double dVdcosPhi = -dVdPhi / sin_phi; |
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Vector3d f1 = dVdcosPhi * cross(r32, dcosdA); |
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Vector3d f2 = dVdcosPhi * ( cross(r43, dcosdB) - cross(r21, dcosdA)); |
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Vector3d f3 = dVdcosPhi * cross(dcosdB, r32); |
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atom1_->addFrc(f1); |
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atom2_->addFrc(f2 - f1); |
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ghostAtom->addFrc(-f2); |
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f3.negate(); |
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ghostAtom->addTrq(cross(r43, f3)); |
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angle = acos(cos_phi) /M_PI * 180.0; |
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} |
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} |
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