[ViewVC] Diff of: group/trunk/OOPSE-4/src/primitives/GhostTorsion.cpp

Comparing trunk/OOPSE-4/src/primitives/GhostTorsion.cpp (file contents):
Revision 2447 by gezelter, Fri Apr 15 22:04:00 2005 UTC vs.
Revision 2448 by tim, Wed Nov 16 23:10:02 2005 UTC

#	Line 46 \| Line 46 \| namespace oopse {
46		GhostTorsion::GhostTorsion(Atom atom1, Atom atom2, DirectionalAtom* ghostAtom,
47		TorsionType *tt) : Torsion(atom1, atom2, ghostAtom, ghostAtom, tt) {}
48
49	<	void GhostTorsion::calcForce() {
49	>	void GhostTorsion::calcForce(double& angle) {
50		DirectionalAtom* ghostAtom = static_cast<DirectionalAtom*>(atom3_);
51
52		Vector3d pos1 = atom1_->getPos();
#	Line 71 \| Line 71 \| namespace oopse {
71
72		// Calculate the sin and cos
73		double cos_phi = dot(A, B) ;
74	–	double sin_phi = dot(C, B);
74
75	<	double dVdPhi;
76	<	torsionType_->calcForce(cos_phi, sin_phi, potential_, dVdPhi);
75	>	double dVdcosPhi;
76	>	torsionType_->calcForce(cos_phi, potential_, dVdcosPhi);
77
78		Vector3d dcosdA = (cos_phi * A - B) /rA;
79		Vector3d dcosdB = (cos_phi * B - A) /rB;
80
82	–	double dVdcosPhi = -dVdPhi / sin_phi;
83	–
81		Vector3d f1 = dVdcosPhi * cross(r32, dcosdA);
82		Vector3d f2 = dVdcosPhi * ( cross(r43, dcosdB) - cross(r21, dcosdA));
83		Vector3d f3 = dVdcosPhi * cross(dcosdB, r32);
#	Line 92 \| Line 89 \| namespace oopse {
89
90		f3.negate();
91		ghostAtom->addTrq(cross(r43, f3));
92	+
93	+	angle = acos(cos_phi) /M_PI * 180.0;
94		}
95
96		}

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