galign.h File Reference

#include "nuri/eigen_config.h"
#include "nuri/core/geometry.h"
#include "nuri/core/molecule.h"
#include "nuri/utils.h"

Include dependency graph for galign.h:

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Classes
class	nuri::GARigidMolInfo
struct	nuri::GAlignResult
struct	nuri::GASamplingArgs
struct	nuri::GAMinimizeArgs

Namespaces
namespace	nuri

Functions
std::vector< GAlignResult >	nuri::galign (const Molecule &mol, const Matrix3Xd &seed, const GARigidMolInfo &templ, bool flexible=true, int max_conf=1, const GASamplingArgs &sampling={}, const GAMinimizeArgs &minimize={})