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* University of Notre Dame has been advised of the possibility of |
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* such damages. |
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*/ |
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< |
|
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> |
|
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#include "primitives/Atom.hpp" |
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namespace oopse { |
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< |
|
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< |
Atom::Atom(AtomType* at) : StuntDouble(otAtom, &Snapshot::atomData) ,atomType_(at) { |
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> |
|
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> |
Atom::Atom(AtomType* at) : StuntDouble(otAtom, &Snapshot::atomData), |
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> |
atomType_(at) { |
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mass_ = at->getMass(); |
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} |
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|
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Mat3x3d Atom::getI() { |
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return Mat3x3d::identity(); |
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} |
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< |
|
| 54 |
< |
std::vector<double> Atom::getGrad() { |
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< |
std::vector<double> grad(3); |
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> |
|
| 54 |
> |
std::vector<RealType> Atom::getGrad() { |
| 55 |
> |
std::vector<RealType> grad(3); |
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Vector3d force= getFrc(); |
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< |
|
| 57 |
> |
|
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grad[0] = -force[0]; |
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grad[1] = -force[1]; |
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grad[2] = -force[2]; |
| 61 |
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|
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return grad; |
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} |
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< |
|
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> |
|
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void Atom::accept(BaseVisitor* v) { |
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v->visit(this); |
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< |
} |
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< |
|
| 67 |
> |
} |
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} |
