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| rotation_derivative_impl_ (colvar::orientation *orientation_cvc) |
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| rotation_derivative (const cvm::rotation &rot, const std::vector< cvm::atom_pos > &pos1, const std::vector< cvm::atom_pos > &pos2) |
| Constructor of the cvm::rotation::derivative class. More...
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void | prepare_derivative (rotation_derivative_dldq require_dl_dq) |
| This function must be called before calc_derivative_wrt_group1 and calc_derivative_wrt_group2 in order to prepare the tmp_Q0Q0 and tmp_Q0Q0_L. More...
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void | calc_derivative_impl (const cvm::rvector(&ds)[4][4], cvm::rvector *const dl0_out, cvm::vector1d< cvm::rvector > *const dq0_out, cvm::matrix2d< cvm::rvector > *const ds_out) const |
| Actual implementation of the derivative calculation. More...
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void | calc_derivative_wrt_group1 (size_t ia, cvm::rvector *const dl0_1_out=nullptr, cvm::vector1d< cvm::rvector > *const dq0_1_out=nullptr, cvm::matrix2d< cvm::rvector > *const ds_1_out=nullptr) const |
| Calculate the derivatives of S, the leading eigenvalue L and the leading eigenvector Q with respect to m_pos1 More...
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void | calc_derivative_wrt_group2 (size_t ia, cvm::rvector *const dl0_2_out=nullptr, cvm::vector1d< cvm::rvector > *const dq0_2_out=nullptr, cvm::matrix2d< cvm::rvector > *const ds_2_out=nullptr) const |
| Calculate the derivatives of S, the leading eigenvalue L and the leading eigenvector Q with respect to m_pos2 More...
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const cvm::rotation & | m_rot |
| Reference to the rotation.
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const std::vector< cvm::atom_pos > & | m_pos1 |
| Reference to the atom positions of group 1.
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const std::vector< cvm::atom_pos > & | m_pos2 |
| Reference to the atom positions of group 2.
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cvm::real | tmp_Q0Q0 [4][4] |
| Temporary variable that will be updated if prepare_derivative called.
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cvm::real | tmp_Q0Q0_L [4][4][4] |
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The documentation for this struct was generated from the following file: