44 |
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namespace oopse { |
45 |
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|
46 |
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/**@todo still a lot left to improve*/ |
47 |
< |
void Bend::calcForce() { |
47 |
> |
void Bend::calcForce(double& angle) { |
48 |
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Vector3d pos1 = atom1_->getPos(); |
49 |
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Vector3d pos2 = atom2_->getPos(); |
50 |
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Vector3d pos3 = atom3_->getPos(); |
73 |
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double dVdTheta; |
74 |
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75 |
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bendType_->calcForce(theta, potential_, dVdTheta); |
76 |
+ |
//std::cout << atom1_->getType() << "\t" << atom2_->getType() << "\t" << atom3_->getType() << "\t"; |
77 |
+ |
//std::cout << "theta = " << theta/M_PI * 180.0 <<", potential = " << potential_ << std::endl; |
78 |
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79 |
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double sinTheta = sqrt(1.0 - cosTheta * cosTheta); |
80 |
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|
95 |
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atom1_->addFrc(force1); |
96 |
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atom2_->addFrc(force2); |
97 |
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atom3_->addFrc(force3); |
98 |
+ |
|
99 |
+ |
angle = theta /M_PI * 180.0; |
100 |
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} |
101 |
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102 |
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} //end namespace oopse |