DarcParticleSwarmMinimizer.hh

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//
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/// @file   protocols/pockets/DarcParticleSwarmMinimizer.hh
/// @brief
/// @author Karen R. Khar


#ifndef INCLUDED_protocols_pockets_DarcParticleSwarmMinimizer_hh
#define INCLUDED_protocols_pockets_DarcParticleSwarmMinimizer_hh

#include <core/optimization/ParticleSwarmMinimizer.hh>
#include <protocols/pockets/DarcParticleSwarmMinimizer.fwd.hh>
#include <protocols/pockets/Fingerprint.hh>
#include <core/optimization/Multifunc.hh>
#include <core/optimization/types.hh>
#include <core/conformation/Residue.hh>
#include <utility/vector1.hh>
#include <basic/gpu/GPU.hh>

namespace protocols {
namespace pockets {

class DarcParticleSwarmMinimizer : public core::optimization::ParticleSwarmMinimizer {
public:

  using core::optimization::ParticleSwarmMinimizer::run;

  DarcParticleSwarmMinimizer( NonPlaidFingerprint & nfp_in, PlaidFingerprint & pfp_in,
    core::Real const & missing_point_weight, core::Real const & steric_weight, core::Real const & extra_point_weight,
    core::optimization::Multivec p_min, core::optimization::Multivec p_max) :
          core::optimization::ParticleSwarmMinimizer(p_min, p_max),
    nfp_( nfp_in ),
            pfp_( pfp_in ),
    missing_pt_(missing_point_weight),
    steric_(steric_weight),
    extra_pt_(extra_point_weight){};

  ~DarcParticleSwarmMinimizer() {};

  void score_all_particles(core::optimization::Multifunc & f_fitness, core::optimization::ParticleOPs & particles);

  private:

  void fill_atom_arrays_( core::Size particle_inx, core::conformation::ResidueCOP ligand_rsd );

  core::Real DarcPSO_fp_compare_( core::Size particle_inx, core::Real const & missing_point_weight, core::Real const & steric_weight, core::Real const & extra_point_weight );

  NonPlaidFingerprint & nfp_;
  PlaidFingerprint & pfp_;
  core::Real missing_pt_;
  core::Real steric_;
  core::Real extra_pt_;
  core::Size ligand_natoms_;

}; // DarcParticleSwarmMinimizer

} // namespace pockets
} // namespace protocols

#endif // INCLUDED_protocols_pockets_DarcParticleSwarmMinimizer_HH