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namespace oopse { |
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|
| 30 |
< |
DirectionalAtom::DirectionalAtom() : objType_(otDAtom), storage_(&Snapshot::atomData){ |
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> |
DirectionalAtom::DirectionalAtom(DirectionalAtom* dAtomType) |
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> |
: Atom(dAtomType), objType_(otDAtom), storage_(&Snapshot::atomData){ |
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} |
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Mat3x3d DirectionalAtom::getI() { |
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< |
return inertiaTensor_; |
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> |
return static_cast<DirectionalAtomType*>(getAtomType())->getI(); |
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} |
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|
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< |
void DirectionalAtom::setI(Mat3x3d& I) { |
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< |
inertiaTensor_ = I; |
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> |
void DirectionalAtom::setPrevA(const RotMat3x3d& a) { |
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> |
(snapshotMan_->getPrevSnapshot())->storage_->aMat[localIndex_] = a; |
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> |
(snapshotMan_->getPrevSnapshot())->storage_->unitVector[localIndex_] = a.inverse() * sU_.getColum(2); |
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> |
} |
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> |
|
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> |
|
| 45 |
> |
void DirectionalAtom::setA(const RotMat3x3d& a) { |
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> |
(snapshotMan_->getCurrentSnapshot())->storage_->aMat[localIndex_] = a; |
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> |
(snapshotMan_->getCurrentSnapshot())->storage_->unitVector[localIndex_] = a.inverse() * sU_.getColum(2); |
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} |
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+ |
|
| 50 |
+ |
void DirectionalAtom::setA(const RotMat3x3d& a, int snapshotNo) { |
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+ |
(snapshotMan_->getSnapshot(snapshotNo))->storage_->aMat[localIndex_] = a; |
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+ |
(snapshotMan_->getSnapshot(snapshotNo))->storage_->unitVector[localIndex_] = a.inverse() * sU_.getColum(2); |
| 53 |
+ |
} |
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|
| 55 |
+ |
void DirectionalAtom::rotateBy(const RotMat3x3d& m) { |
| 56 |
+ |
setA(m *getA()); |
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+ |
} |
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+ |
|
| 59 |
+ |
void DirectionalAtom::setUnitFrameFromEuler(double phi, double theta, double psi) { |
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+ |
sU_.setupRotMat(phi,theta,psi); |
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+ |
} |
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+ |
|
| 63 |
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std::vector<double> DirectionalAtom::getGrad() { |
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vector<double> grad(6, 0.0); |
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Vector3d force; |
