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namespace oopse { |
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/**@todo still a lot left to improve*/ |
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< |
void Bend::calcForce(double& angle) { |
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> |
void Bend::calcForce(RealType& angle) { |
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Vector3d pos1 = atom1_->getPos(); |
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Vector3d pos2 = atom2_->getPos(); |
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Vector3d pos3 = atom3_->getPos(); |
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Vector3d r21 = pos1 - pos2; |
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< |
double d21 = r21.length(); |
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> |
RealType d21 = r21.length(); |
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< |
double d21inv = 1.0 / d21; |
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> |
RealType d21inv = 1.0 / d21; |
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Vector3d r23 = pos3 - pos2; |
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< |
double d23 = r23.length(); |
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> |
RealType d23 = r23.length(); |
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< |
double d23inv = 1.0 / d23; |
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> |
RealType d23inv = 1.0 / d23; |
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< |
double cosTheta = dot(r21, r23) / (d21 * d23); |
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> |
RealType cosTheta = dot(r21, r23) / (d21 * d23); |
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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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} |
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< |
double theta = acos(cosTheta); |
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> |
RealType theta = acos(cosTheta); |
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< |
double dVdTheta; |
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> |
RealType dVdTheta; |
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bendType_->calcForce(theta, potential_, dVdTheta); |
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//std::cout << atom1_->getType() << "\t" << atom2_->getType() << "\t" << atom3_->getType() << "\t"; |
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//std::cout << "theta = " << theta/M_PI * 180.0 <<", potential = " << potential_ << std::endl; |
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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-6) { |
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sinTheta = 1.0E-6; |
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} |
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< |
double commonFactor1 = dVdTheta / sinTheta * d21inv; |
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< |
double commonFactor2 = dVdTheta / sinTheta * d23inv; |
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> |
RealType commonFactor1 = dVdTheta / sinTheta * d21inv; |
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> |
RealType commonFactor2 = dVdTheta / sinTheta * d23inv; |
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Vector3d force1 = commonFactor1 * (r23 * d23inv - r21*d21inv*cosTheta); |
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Vector3d force3 = commonFactor2 * (r21 * d21inv - r23*d23inv*cosTheta); |
