crdgen.h

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//
// Project NuriKit - Copyright 2024 SNU Compbio Lab.
// SPDX-License-Identifier: Apache-2.0
//
 
#ifndef NURI_ALGO_CRDGEN_H_
#define NURI_ALGO_CRDGEN_H_

#include <utility>
 
#include "nuri/eigen_config.h"
#include "nuri/core/molecule.h"
 
namespace nuri {
extern bool generate_coords(const Molecule &mol, Matrix3Xd &conf,
                            int max_trial = 10);

inline bool generate_coords(Molecule &mol, int max_trial = 10) {
  Matrix3Xd conf(3, mol.num_atoms());
  bool success = generate_coords(mol, conf, max_trial);
  if (success)
    mol.confs().push_back(std::move(conf));
  return success;
}
}  // namespace nuri
 
#endif /* NURI_ALGO_CRDGEN_H_ */