ave_type_ | core::scoring::nmr::pcs::PCSSingleSet | private |
basic_pcs_equation(utility::fixedsizearray1< Real, 5 > const &par, Vector const &spin_coord, Matrix const &rotM, Real const &scal=1.0) | core::scoring::nmr::pcs::PCSSingleSet | private |
COMPUTATION_TYPE enum name | core::scoring::nmr::pcs::PCSSingleSet | |
computation_type_ | core::scoring::nmr::pcs::PCSSingleSet | private |
compute_pcs_values_and_score_from_tensor(PCSTensor const &tensor) | core::scoring::nmr::pcs::PCSSingleSet | |
compute_pcs_values_and_score_from_tensor() | core::scoring::nmr::pcs::PCSSingleSet | |
convert_string_to_computation_type(std::string const &computation_type) | core::scoring::nmr::pcs::PCSSingleSet | private |
dataset_name_ | core::scoring::nmr::pcs::PCSSingleSet | private |
fill_matrix_A_row(utility::fixedsizearray1< Real, 5 > &A_row, utility::vector1< Vector > const &spin_coords, Vector const &metal_coord, Real const &scal=1.0) | core::scoring::nmr::pcs::PCSSingleSet | private |
fpcs(Real const *par, utility::vector1< Vector > const &spin_coord, Matrix const &rotM, Real const &scal=1.0) | core::scoring::nmr::pcs::PCSSingleSet | private |
fpcs_Xax(Real const *par, Real const &Xax, utility::vector1< Vector > const &spin_coord, Matrix const &rotM, Real const &scal=1.0) | core::scoring::nmr::pcs::PCSSingleSet | private |
fpcs_Xax_Xrh(Real const *par, Real const &Xax, Real const &Xrh, utility::vector1< Vector > const &spin_coord, Matrix const &rotM, Real const &scal=1.0) | core::scoring::nmr::pcs::PCSSingleSet | private |
fpcs_Xrh(Real const *par, Real const &Xrh, utility::vector1< Vector > const &spin_coord, Matrix const &rotM, Real const &scal=1.0) | core::scoring::nmr::pcs::PCSSingleSet | private |
get_averaging_type() const | core::scoring::nmr::pcs::PCSSingleSet | inline |
get_computation_type() const | core::scoring::nmr::pcs::PCSSingleSet | inline |
get_dataset_name() const | core::scoring::nmr::pcs::PCSSingleSet | inline |
get_matrix_A() const | core::scoring::nmr::pcs::PCSSingleSet | inline |
get_metal_coord_bounds() const | core::scoring::nmr::pcs::PCSSingleSet | inline |
get_metal_ion_label() const | core::scoring::nmr::pcs::PCSSingleSet | inline |
get_number_pcs() const | core::scoring::nmr::pcs::PCSSingleSet | inline |
get_pcs_single_weights() const | core::scoring::nmr::pcs::PCSSingleSet | inline |
get_pcs_values() const | core::scoring::nmr::pcs::PCSSingleSet | inline |
get_scaling_factor() const | core::scoring::nmr::pcs::PCSSingleSet | inline |
get_single_pcs_vec() const | core::scoring::nmr::pcs::PCSSingleSet | inline |
get_spin_coordinates() const | core::scoring::nmr::pcs::PCSSingleSet | inline |
get_tensor() | core::scoring::nmr::pcs::PCSSingleSet | inline |
get_tensor_const() const | core::scoring::nmr::pcs::PCSSingleSet | inline |
get_weight() const | core::scoring::nmr::pcs::PCSSingleSet | inline |
init_from_cml() | core::scoring::nmr::pcs::PCSSingleSet | private |
init_from_pcs_filedata(std::string const &filename, pose::Pose const &pose) | core::scoring::nmr::pcs::PCSSingleSet | private |
matrix_A_ | core::scoring::nmr::pcs::PCSSingleSet | private |
metal_coord_bounds_ | core::scoring::nmr::pcs::PCSSingleSet | private |
metal_ion_label_ | core::scoring::nmr::pcs::PCSSingleSet | private |
NLS enum value | core::scoring::nmr::pcs::PCSSingleSet | |
nls_repeats_ | core::scoring::nmr::pcs::PCSSingleSet | private |
NLSAX enum value | core::scoring::nmr::pcs::PCSSingleSet | |
NLSAXRH enum value | core::scoring::nmr::pcs::PCSSingleSet | |
NLSRH enum value | core::scoring::nmr::pcs::PCSSingleSet | |
normalized_data() const | core::scoring::nmr::pcs::PCSSingleSet | inline |
normalized_data_ | core::scoring::nmr::pcs::PCSSingleSet | private |
number_pcs_ | core::scoring::nmr::pcs::PCSSingleSet | private |
operator=(PCSSingleSet const &rhs) | core::scoring::nmr::pcs::PCSSingleSet | |
pcs_erf(Real const *par, int m_dat, void const *data, Real *fvec, int *) | core::scoring::nmr::pcs::PCSSingleSet | friend |
pcs_single_vec_ | core::scoring::nmr::pcs::PCSSingleSet | private |
pcs_single_weights_ | core::scoring::nmr::pcs::PCSSingleSet | private |
pcs_values_ | core::scoring::nmr::pcs::PCSSingleSet | private |
PCSSingleSet(std::string const &filename, std::string const &metal_ion_label, pose::Pose const &pose) | core::scoring::nmr::pcs::PCSSingleSet | |
PCSSingleSet(std::string const &filename, std::string const &metal_ion_label, pose::Pose const &pose, Real const weight, std::string single_pcs_weigting="CONST", std::string computation_type="SVD") | core::scoring::nmr::pcs::PCSSingleSet | |
PCSSingleSet(PCSSingleSet const &other) | core::scoring::nmr::pcs::PCSSingleSet | |
PCSSingleSet() | core::scoring::nmr::pcs::PCSSingleSet | private |
register_options() | core::scoring::nmr::pcs::PCSSingleSet | private |
scaling_factor_ | core::scoring::nmr::pcs::PCSSingleSet | private |
set_atom_derivatives(pose::Pose &pose) | core::scoring::nmr::pcs::PCSSingleSet | |
set_averaging_type(std::string const &type) | core::scoring::nmr::pcs::PCSSingleSet | |
set_computation_type(std::string const &type) | core::scoring::nmr::pcs::PCSSingleSet | |
set_metal_coord_bounds(utility::fixedsizearray1< Real, 6 > const &metal_coord_bounds) | core::scoring::nmr::pcs::PCSSingleSet | inline |
set_tensor(PCSTensorOP const &tensor) | core::scoring::nmr::pcs::PCSSingleSet | inline |
set_weight(Real weight) | core::scoring::nmr::pcs::PCSSingleSet | inline |
show(std::ostream &TR) const | core::scoring::nmr::pcs::PCSSingleSet | |
single_pcs_weighting_scheme_ | core::scoring::nmr::pcs::PCSSingleSet | private |
solve_tensor_and_compute_score_by_nls(Vector const &metal_coord) | core::scoring::nmr::pcs::PCSSingleSet | |
solve_tensor_and_compute_score_by_svd(Vector const &metal_coord) | core::scoring::nmr::pcs::PCSSingleSet | |
spin_coordinates_ | core::scoring::nmr::pcs::PCSSingleSet | private |
SVD enum value | core::scoring::nmr::pcs::PCSSingleSet | |
svd_solver_ | core::scoring::nmr::pcs::PCSSingleSet | private |
symmetric_pcs_calc() const | core::scoring::nmr::pcs::PCSSingleSet | inline |
symmetric_pcs_calc_ | core::scoring::nmr::pcs::PCSSingleSet | private |
tensor_ | core::scoring::nmr::pcs::PCSSingleSet | private |
update_matrix_A(Vector const &metal_coord) | core::scoring::nmr::pcs::PCSSingleSet | |
update_spin_coordinates(pose::Pose const &pose) | core::scoring::nmr::pcs::PCSSingleSet | |
weight_ | core::scoring::nmr::pcs::PCSSingleSet | private |
~PCSSingleSet() | core::scoring::nmr::pcs::PCSSingleSet | |