qcp.hpp File Reference

Structural superposition, the QCP method. More...

#include <cmath>
#include <cstdio>
#include "math.hpp"
#include "unitcell.hpp"

Go to the source code of this file.

Classes
struct	gemmi::SupResult

Namespaces
namespace	gemmi

Functions
double	gemmi::qcp_inner_product (Mat33 &mat, const Position *pos1, const Position &ctr1, const Position *pos2, const Position &ctr2, size_t len, const double *weight)
int	gemmi::fast_calc_rmsd_and_rotation (Mat33 *rot, const Mat33 &A, double *rmsd, double E0, double len, double min_score)
Position	gemmi::qcp_calculate_center (const Position *pos, size_t len, const double *weight)
SupResult	gemmi::superpose_positions (const Position *pos1, const Position *pos2, size_t len, const double *weight)
double	gemmi::calculate_rmsd_of_superposed_positions (const Position *pos1, const Position *pos2, size_t len, const double *weight)

Detailed Description

Structural superposition, the QCP method.

Definition in file qcp.hpp.