| 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 GhostBend::calcForce() { |
| 47 |
> |
void GhostBend::calcForce(RealType& angle) { |
| 48 |
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DirectionalAtom* ghostAtom = static_cast<DirectionalAtom*>(atom2_); |
| 49 |
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|
| 50 |
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Vector3d pos1 = atom1_->getPos(); |
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Vector3d pos2 = ghostAtom->getPos(); |
| 52 |
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| 53 |
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Vector3d r12 = pos1 - pos2; |
| 54 |
< |
double d12 = r12.length(); |
| 54 |
> |
RealType d12 = r12.length(); |
| 55 |
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|
| 56 |
< |
double d12inv = 1.0 / d12; |
| 56 |
> |
RealType d12inv = 1.0 / d12; |
| 57 |
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|
| 58 |
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Vector3d r32 = ghostAtom->getElectroFrame().getColumn(2); |
| 59 |
< |
double d32 = r32.length(); |
| 59 |
> |
RealType d32 = r32.length(); |
| 60 |
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|
| 61 |
< |
double d32inv = 1.0 / d32; |
| 61 |
> |
RealType d32inv = 1.0 / d32; |
| 62 |
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|
| 63 |
< |
double cosTheta = dot(r12, r32) / (d12 * d32); |
| 63 |
> |
RealType cosTheta = dot(r12, r32) / (d12 * d32); |
| 64 |
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|
| 65 |
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//check roundoff |
| 66 |
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if (cosTheta > 1.0) { |
| 69 |
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cosTheta = -1.0; |
| 70 |
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} |
| 71 |
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|
| 72 |
< |
double theta = acos(cosTheta); |
| 72 |
> |
RealType theta = acos(cosTheta); |
| 73 |
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|
| 74 |
< |
double firstDerivative; |
| 74 |
> |
RealType firstDerivative; |
| 75 |
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|
| 76 |
|
bendType_->calcForce(theta, firstDerivative, potential_); |
| 77 |
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|
| 78 |
< |
double sinTheta = sqrt(1.0 - cosTheta * cosTheta); |
| 78 |
> |
RealType sinTheta = sqrt(1.0 - cosTheta * cosTheta); |
| 79 |
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|
| 80 |
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if (fabs(sinTheta) < 1.0E-12) { |
| 81 |
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sinTheta = 1.0E-12; |
| 82 |
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} |
| 83 |
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|
| 84 |
< |
double commonFactor1 = -firstDerivative / sinTheta * d12inv; |
| 85 |
< |
double commonFactor2 = -firstDerivative / sinTheta * d32inv; |
| 84 |
> |
RealType commonFactor1 = -firstDerivative / sinTheta * d12inv; |
| 85 |
> |
RealType commonFactor2 = -firstDerivative / sinTheta * d32inv; |
| 86 |
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|
| 87 |
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Vector3d force1 = commonFactor1*(r12*(d12inv*cosTheta) - r32*d32inv); |
| 88 |
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Vector3d force3 = commonFactor2*(r32*(d32inv*cosTheta) - r12*d12inv); |
| 91 |
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/**@todo test correctness */ |
| 92 |
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ghostAtom->addTrq(cross(r32, force3) ); |
| 93 |
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|
| 94 |
+ |
angle = theta /M_PI * 180.0; |
| 95 |
+ |
|
| 96 |
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} |
| 97 |
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|
| 98 |
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} //end namespace oopse |
