crdgen.h File Reference

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

Include dependency graph for crdgen.h:

Go to the source code of this file.

Namespaces
namespace	nuri

Functions
bool	nuri::generate_coords (const Molecule &mol, Matrix3Xd &conf, int max_trial=10)
	Generate 3D coordinates for the molecule.
bool	nuri::generate_coords (Molecule &mol, int max_trial=10)
	Generate 3D coordinates for the molecule.