38 |
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39 |
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void DirectionalAtom::setPrevA(const RotMat3x3d& a) { |
40 |
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((snapshotMan_->getPrevSnapshot())->*storage_).aMat[localIndex_] = a; |
41 |
< |
((snapshotMan_->getPrevSnapshot())->*storage_).unitVector[localIndex_] = a.inverse() * sU_.getColum(2); |
41 |
> |
((snapshotMan_->getPrevSnapshot())->*storage_).unitFrame[localIndex_] = a.transpose() * sU_; |
42 |
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} |
43 |
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44 |
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45 |
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void DirectionalAtom::setA(const RotMat3x3d& a) { |
46 |
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((snapshotMan_->getCurrentSnapshot())->*storage_).aMat[localIndex_] = a; |
47 |
< |
((snapshotMan_->getCurrentSnapshot())->*storage_).unitVector[localIndex_] = a.inverse() * sU_.getColum(2); |
47 |
> |
((snapshotMan_->getCurrentSnapshot())->*storage_).unitFrame[localIndex_] = a.transpose() * sU_; |
48 |
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} |
49 |
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50 |
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void DirectionalAtom::setA(const RotMat3x3d& a, int snapshotNo) { |
51 |
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((snapshotMan_->getSnapshot(snapshotNo))->*storage_).aMat[localIndex_] = a; |
52 |
< |
((snapshotMan_->getSnapshot(snapshotNo))->*storage_).unitVector[localIndex_] = a.inverse() * sU_.getColum(2); |
52 |
> |
((snapshotMan_->getSnapshot(snapshotNo))->*storage_).unitFrame[localIndex_] = a.transpose() * sU_; |
53 |
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} |
54 |
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55 |
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void DirectionalAtom::rotateBy(const RotMat3x3d& m) { |