surface.h

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//
// Project NuriKit - Copyright 2025 SNU Compbio Lab.
// SPDX-License-Identifier: Apache-2.0
//
 
#ifndef NURI_DESC_SURFACE_H_
#define NURI_DESC_SURFACE_H_
 
#include "nuri/eigen_config.h"
#include "nuri/core/molecule.h"
 
namespace nuri {
namespace internal {
  enum class SrSasaMethod {
    kAuto = 0,
    kDirect,
    kOctree,
  };
 
  extern ArrayXd sr_sasa_impl(const Matrix3Xd &pts, const ArrayXd &radii,
                              int nprobe, SrSasaMethod method);
}  // namespace internal

extern ArrayXd shrake_rupley_sasa(
    const Molecule &mol, const Matrix3Xd &conf, int nprobe = 92,
    double rprobe = 1.4,
    internal::SrSasaMethod method = internal::SrSasaMethod::kAuto);
}  // namespace nuri
 
#endif /* NURI_DESC_SURFACE_H_ */