Collective Variables Module - Developer Documentation
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Public Member Functions | List of all members
colvar::orientation::rotation_derivative_impl_ Struct Reference
Inheritance diagram for colvar::orientation::rotation_derivative_impl_:
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Collaboration diagram for colvar::orientation::rotation_derivative_impl_:
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Public Member Functions

 rotation_derivative_impl_ (colvar::orientation *orientation_cvc)
 
- Public Member Functions inherited from rotation_derivative< cvm::atom_pos, cvm::atom_pos >
 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...
 
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...
 
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...
 
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...
 
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...
 

Additional Inherited Members

- Public Attributes inherited from rotation_derivative< cvm::atom_pos, cvm::atom_pos >
const cvm::rotationm_rot
 Reference to the rotation.
 
const std::vector< cvm::atom_pos > & m_pos1
 Reference to the atom positions of group 1.
 
const std::vector< cvm::atom_pos > & m_pos2
 Reference to the atom positions of group 2.
 
cvm::real tmp_Q0Q0 [4][4]
 Temporary variable that will be updated if prepare_derivative called.
 
cvm::real tmp_Q0Q0_L [4][4][4]
 

The documentation for this struct was generated from the following file: