internal_coordinates.h File Reference

#include <occ/core/graph.h>
#include <occ/core/linear_algebra.h>
#include <occ/core/molecule.h>
#include <occ/opt/angle_coordinate.h>
#include <occ/opt/bond_coordinate.h>
#include <occ/opt/dihedral_coordinate.h>
#include <vector>

Include dependency graph for internal_coordinates.h:

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Classes
class	occ::opt::InternalCoordinates
struct	occ::opt::InternalCoordinates::Options

Namespaces
namespace	occ
namespace	occ::opt

Functions
Mat3N	occ::opt::transform_step_to_cartesian (const Vec &internal_step, const InternalCoordinates &coords, const Mat3N &positions, const Mat &B_inv)
std::pair< Vec, Mat3N >	occ::opt::update_geometry (const Vec &current_q, const Vec &internal_step, const InternalCoordinates &coords, const Mat3N &positions, const Mat &B_inv)