SurfaceShellDensityMap.h

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/**
 *  \file IMP/em/SurfaceShellDensityMap.h
 *  \brief Represent a molecule as shells of distance from the surface
 *
 *  Copyright 2007-2022 IMP Inventors. All rights reserved.
 *
 */

#ifndef IMPEM_SURFACE_SHELL_DENSITY_MAP_H
#define IMPEM_SURFACE_SHELL_DENSITY_MAP_H

#include <IMP/em/em_config.h>
#include "exp.h"
#include "SampledDensityMap.h"
#include "DensityHeader.h"
#include "def.h"
#include <vector>

IMPEM_BEGIN_NAMESPACE

#define IMP_DEFAULT_NUM_SHELLS 5
#define IMP_SIG_CUTOFF 3

//! The class represents a molecule as shells of distance from the surface
/**
 */
class IMPEMEXPORT SurfaceShellDensityMap : public SampledDensityMap {
#define IMP_BACKGROUND_VAL 0.0
#define IMP_SURFACE_VAL 1.0
 public:
  //! Creates a new density map.
  /** The header of the map is not determined and no data is being allocated
   */
  SurfaceShellDensityMap();

  //! Creates a new density map.
  //! The size of the map is determined by the header and the data is allocated.
  SurfaceShellDensityMap(const DensityHeader &header);

  //! Generate a surface shell density map from the input particles.
  /** \param[in] ps    particles with XYZ, radius and weight attributes
      \param[in] voxel_size   the voxel size.
      \param[in] mass_key key to use to weight particles
      \param[in] num_shells number of shells
      \note the voxel size and the number of shells determines
            the resolution/accuracy of the surface rasterization.
   */
  SurfaceShellDensityMap(const ParticlesTemp &ps, float voxel_size,
                         IMP::FloatKey mass_key =
                             IMP::atom::Mass::get_mass_key(),
                         int num_shells = IMP_DEFAULT_NUM_SHELLS);

  //! Resample the grid to consist of density shells of a model
  /**
  All voxels that are outside of the model defined by the particles will be
  set to zero.
  Voxels on the surface between the model and the background
  will be set of 1.
  The interior voxels will be assign value according to their
  corresponding shell ( the value increases as the voxel is further away
  from the surface).
  */
  void resample() override;
  //! Set the value of the map voxels as either scene or background
  /**
    \param[in] scene_val      all voxels corresponding to particles will
                              be set to this value
   */
  void binarize(float scene_val);

  //! Checks if the one of the neighbors of the voxel is a background voxel
  /**
    \param[in] voxel_ind      the index of the voxel
    \return true if at least one of the neighbors of the voxel is
                 in the background
  */
  bool has_background_neighbor(long voxel_ind) const;
  IMP_REF_COUNTED_DESTRUCTOR(SurfaceShellDensityMap);

 protected:
  //! Finds all of the voxels that are part of the surface
  //! (i.e, separate background from scene)
  /**
     \param[in] shell indexes of all of the surface particles
                      will be stored here.
  */
  void set_surface_shell(std::vector<long> *shell);
  void set_kernel();
  void set_neighbor_mask();
  float surface_val_;
  std::vector<long> neighbor_shift_;
  std::vector<double> neighbor_dist_;
  int num_shells_;
};

IMP_OBJECTS(SurfaceShellDensityMap, SurfaceShellDensityMaps);
IMPEM_END_NAMESPACE

#endif /* IMPEM_SURFACE_SHELL_DENSITY_MAP_H */