surface.h File Reference

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

Include dependency graph for surface.h:

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Namespaces
namespace	nuri

Functions
ArrayXd	nuri::shrake_rupley_sasa (const Molecule &mol, const Matrix3Xd &conf, int nprobe=92, double rprobe=1.4, internal::SrSasaMethod method=internal::SrSasaMethod::kAuto)
	Calculate the Solvent-Accessible Surface Area (SASA) of a molecule conformation using the Shrake-Rupley algorithm.