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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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> |
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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< |
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> |
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Vector3d r12 = pos1 - pos2; |
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< |
double d12 = r12.length(); |
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< |
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< |
double d12inv = 1.0 / d12; |
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< |
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> |
RealType d12 = r12.length(); |
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> |
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> |
RealType d12inv = 1.0 / d12; |
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> |
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Vector3d r32 = ghostAtom->getElectroFrame().getColumn(2); |
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< |
double d32 = r32.length(); |
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< |
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< |
double d32inv = 1.0 / d32; |
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< |
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| 63 |
< |
double cosTheta = dot(r12, r32) / (d12 * d32); |
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< |
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> |
RealType d32 = r32.length(); |
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> |
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> |
RealType d32inv = 1.0 / d32; |
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> |
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> |
RealType cosTheta = dot(r12, r32) / (d12 * d32); |
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> |
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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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} else if (cosTheta < -1.0) { |
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cosTheta = -1.0; |
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} |
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< |
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| 72 |
< |
double theta = acos(cosTheta); |
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< |
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< |
double firstDerivative; |
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< |
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> |
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> |
RealType theta = acos(cosTheta); |
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> |
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> |
RealType firstDerivative; |
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> |
|
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bendType_->calcForce(theta, firstDerivative, potential_); |
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< |
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< |
double sinTheta = sqrt(1.0 - cosTheta * cosTheta); |
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< |
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> |
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> |
RealType sinTheta = sqrt(1.0 - cosTheta * cosTheta); |
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> |
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if (fabs(sinTheta) < 1.0E-12) { |
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sinTheta = 1.0E-12; |
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} |
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< |
|
| 84 |
< |
double commonFactor1 = -firstDerivative / sinTheta * d12inv; |
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< |
double commonFactor2 = -firstDerivative / sinTheta * d32inv; |
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< |
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> |
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> |
RealType commonFactor1 = -firstDerivative / sinTheta * d12inv; |
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> |
RealType commonFactor2 = -firstDerivative / sinTheta * d32inv; |
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> |
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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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atom1_->addFrc(force1); |
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ghostAtom->addFrc(-force1); |
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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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< |
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> |
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> |
angle = theta /M_PI * 180.0; |
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> |
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> |
} |
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} //end namespace oopse |
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