Inheritance diagram for ArithmeticPathImpl:
Collaboration diagram for ArithmeticPathImpl:
Public Member Functions | |
| template<typename T > | |
| void | updateCartesianDistanceToReferenceFrames (T *obj) |
| template<typename T > | |
| void | updateCVDistanceToReferenceFrames (T *obj) |
| ArithmeticPathImpl (size_t p_num_elements, size_t p_total_frames, cvm::real p_lambda, const std::vector< cvm::real > &p_weights) | |
| cvm::real | get_lambda () const |
| cvm::real | compute_s () |
| cvm::real | compute_z () |
| void | compute_s_derivatives () |
| void | compute_z_derivatives () |
| template<typename T > | |
| colvarvalue | compute_s_analytical_derivative_ij (size_t i, size_t j, cvm::real eps, T *obj) const |
| template<typename T > | |
| colvarvalue | compute_z_analytical_derivative_ij (size_t i, size_t j, cvm::real eps, T *obj) const |
 Public Member Functions inherited from ArithmeticPathCV::ArithmeticPathBase< cvm::real > | |
| void | initialize (size_t p_num_elements, size_t p_total_frames, cvm::real p_lambda, const vector< cvm::real > &p_weights) |
| void | reComputeLambda (const vector< cvm::real > &rmsd_between_refs) |
| void | computeValue (const vector< vector< element_type > > &frame_element_distances, cvm::real *s=nullptr, cvm::real *z=nullptr) |
| void | computeDerivatives (const vector< vector< element_type > > &frame_element_distances, vector< vector< element_type > > *dsdx=nullptr, vector< vector< element_type > > *dzdx=nullptr) |
Public Attributes | |
| std::vector< std::vector< colvarvalue > > | frame_element_distances |
| std::vector< std::vector< colvarvalue > > | dsdx |
| std::vector< std::vector< colvarvalue > > | dzdx |
Additional Inherited Members | |
| Protected Attributes inherited from ArithmeticPathCV::ArithmeticPathBase< cvm::real > | |
| cvm::real | lambda |
| vector< cvm::real > | squared_weights |
| size_t | num_elements |
| size_t | total_frames |
| vector< cvm::real > | exponents |
| cvm::real | max_exponent |
| cvm::real | saved_exponent_sum |
| cvm::real | normalization_factor |
| cvm::real | saved_s |
The documentation for this struct was generated from the following file:
- colvarcomp_apath.cpp
