xmol::algo namespace

Contents

Namespaces

namespace heuristic
Handy heuristics.

Enums

enum class AutoCorrelationMode { NORMALIZE_VECTORS, NORMALIZE_AND_DIVIDE_BY_CUBE }

Functions

template<typename MatrixA, typename MatrixB, typename MassVector>
auto calc_alignment_weighted_impl(const MatrixA& X, const MatrixB& Y, const MassVector& weight) -> geom::affine::Transformation3d
template<typename MatrixA, typename MatrixB>
auto calc_rmsd_impl(const MatrixA& reference, const MatrixB& variable) -> double
template<typename MatrixA>
auto calc_inertia_tensor_impl(const MatrixA& coords) -> Eigen::Matrix3d
template<typename CoordMatrix, typename MassMatrix>
auto calc_inertia_tensor_impl(const CoordMatrix& coords, const MassMatrix& mass) -> Eigen::Matrix3d
auto calc_alignment(proxy::CoordSpan& reference, proxy::CoordSpan& variable) -> geom::affine::Transformation3d
auto calc_alignment(proxy::CoordSpan& reference, proxy::CoordSelection& variable) -> geom::affine::Transformation3d
auto calc_alignment(proxy::CoordSelection& reference, proxy::CoordSpan& variable) -> geom::affine::Transformation3d
auto calc_alignment(proxy::CoordSelection& reference, proxy::CoordSelection& variable) -> geom::affine::Transformation3d
auto calc_alignment(proxy::AtomSpan& reference, proxy::AtomSpan& variable) -> geom::affine::Transformation3d
auto calc_alignment(proxy::AtomSpan& reference, proxy::AtomSelection& variable) -> geom::affine::Transformation3d
auto calc_alignment(proxy::AtomSelection& reference, proxy::AtomSpan& variable) -> geom::affine::Transformation3d
auto calc_alignment(proxy::AtomSelection& reference, proxy::AtomSelection& variable) -> geom::affine::Transformation3d
auto calc_rmsd(proxy::CoordSpan& reference, proxy::CoordSpan& variable) -> double
auto calc_rmsd(proxy::CoordSpan& reference, proxy::CoordSelection& variable) -> double
auto calc_rmsd(proxy::CoordSelection& reference, proxy::CoordSpan& variable) -> double
auto calc_rmsd(proxy::CoordSelection& reference, proxy::CoordSelection& variable) -> double
auto calc_weighted_rmsd(proxy::AtomSpan& reference, proxy::AtomSpan& variable) -> double
auto calc_weighted_rmsd(proxy::AtomSpan& reference, proxy::AtomSelection& variable) -> double
auto calc_weighted_rmsd(proxy::AtomSelection& reference, proxy::AtomSpan& variable) -> double
auto calc_weighted_rmsd(proxy::AtomSelection& reference, proxy::AtomSelection& variable) -> double
auto calc_inertia_tensor(proxy::CoordSelection& reference) -> Eigen::Matrix3d
auto calc_inertia_tensor(proxy::CoordSpan& reference) -> Eigen::Matrix3d
auto calc_inertia_tensor(proxy::CoordSelection& reference, const future::Span<double>& mass) -> Eigen::Matrix3d
auto calc_inertia_tensor(proxy::CoordSpan& reference, const future::Span<double>& mass) -> Eigen::Matrix3d
auto calc_inertia_tensor(proxy::AtomSelection& reference) -> Eigen::Matrix3d
auto calc_inertia_tensor(proxy::AtomSpan& reference) -> Eigen::Matrix3d
void calc_sasa(const future::Span<geom::XYZ>& coords, future::Span<double> coord_radii, double solvent_radii, future::Span<double> result, int n_samples = 20, const future::Span<int>& sasa_points_indices = {})
void calc_autocorr_order_2(const future::Span<geom::XYZ>& v, future::Span<double> result, const AutoCorrelationMode& mode = AutoCorrelationMode::NORMALIZE_VECTORS)