SampledDensityMap.h

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/**
 *  \file IMP/em/SampledDensityMap.h
 *  \brief Sampled density map.
 *
 *  Copyright 2007-2022 IMP Inventors. All rights reserved.
 *
 */

#ifndef IMPEM_SAMPLED_DENSITY_MAP_H
#define IMPEM_SAMPLED_DENSITY_MAP_H

#include <IMP/em/em_config.h>
#include "exp.h"
#include "DensityMap.h"
#include "DensityHeader.h"
#include "def.h"
#include "KernelParameters.h"
#include <vector>
#include "IMP/base_types.h"
#include "IMP/core/XYZR.h"
#include "IMP/atom/Mass.h"
#include "masking.h"
IMPEM_BEGIN_NAMESPACE

enum KernelType {
  GAUSSIAN,
  BINARIZED_SPHERE,
  SPHERE
};
//! Class for sampling a density map from particles
class IMPEMEXPORT SampledDensityMap : public DensityMap {

 public:
  //! Creates a new density map for sampled map.
  /** The header of the map is not determined and no data is being allocated
   */
  SampledDensityMap(KernelType kt = GAUSSIAN)
      : DensityMap("SampledDensityMap%1%"), kt_(kt) {}

  //! The size of the map is determined by the header and the data is allocated.
  SampledDensityMap(const DensityHeader &header, KernelType kt = GAUSSIAN);

  //! Generate a sampled density map from the particles.
  /** \param[in] ps     particles with XYZ, radius and weight attributes
      \param[in] resolution   half width the Gaussian
      \param[in] voxel_size  voxel size in angstroms
      \param[in] mass_key key to use to weight particles
      \param[in] sig_cutoff   Choose what should be the sigma cutoff for
                 accurate sampling. It is used in two functions;
                 (i)  to determine the size of the grid dimensions
                 (ii) to determine the voxels around the coords participating
                      in the sampling procedure.
      \param[in] kt Type of kernel to use.
   */
  SampledDensityMap(const ParticlesTemp &ps, double resolution,
                    double voxel_size,
                    IMP::FloatKey mass_key = IMP::atom::Mass::get_mass_key(),
                    int sig_cutoff = 3, KernelType kt = GAUSSIAN);

  //! Resample beads on an EM grid
  /**
  \note The density of a particle p centered at pl at position gl is:
  \f$\frac{{Z}e^{\frac{{-0.5}({p_l}-{g_l})}{\sigma}}}{\sqrt{{2}{\pi}\sigma}}\f$
    , such that \f${Z}\f$ is the weight of the particle and \f${\sigma}\f$
      is defined to be \f${0.425}\f$ times the resolution,
      to follow the 'full width at half maxima'
      criterion. For more details please refer to Topf et al, Structure, 2008.
   */
  virtual void resample();

  //! Project particles on the grid by their mass value
  /**
  \param ps the particles to project
  \param[in] x_margin sampling is restricted to [x_margin,nx-x_margin]
  \param[in] y_margin sampling is restricted to [y_margin,ny-y_margin]
  \param[in] z_margin sampling is restricted to [z_margin,nz-z_margin]
  \param[in] shift the positions of all particles are shifted by
                   this value before projection
  \param[in] mass_key key to obtain particle mass
  */
  void project(const ParticlesTemp &ps, int x_margin, int y_margin,
               int z_margin,
               algebra::Vector3D shift = algebra::Vector3D(0., 0., 0.),
               FloatKey mass_key = atom::Mass::get_mass_key());

  //! setting particles in case they were not set by the constructor
  void set_particles(const ParticlesTemp &ps,
                     IMP::FloatKey mass_key = IMP::atom::Mass::get_mass_key());

#if !defined(DOXYGEN) && !defined(SWIG)
  KernelParameters *get_kernel_params() { return &kernel_params_; }
#endif

  inline const core::XYZRs &get_xyzr_particles() const { return xyzr_; }
  // would go away once we have a XYZRW decorator and the next function as well
  inline const Particles &get_sampled_particles() const { return ps_; }
  inline FloatKey get_weight_key() const { return weight_key_; }

  //! Get minimum density value between voxels that correspond to particles
  float get_minimum_resampled_value();

  //! Update the simulation resolution
  void update_resolution(Float res);

  IMP_REF_COUNTED_DESTRUCTOR(SampledDensityMap);

 protected:
  //! Calculate the parameters of the particles bounding box
  /** \param[in] ps particles with XYZ, radius and weight attributes
      \return the particles bounding box
   */
  IMP::algebra::BoundingBoxD<3> calculate_particles_bounding_box(
      const Particles &ps);

  //! Determine the size of the grid as a function of the particles
  //! and the resolution.
  void determine_grid_size(double resolution, double voxel_size,
                           int sig_cutoff);
  void set_header(const algebra::Vector3D &lower_bound,
                  const algebra::Vector3D &upper_bound, double maxradius,
                  double resolution, double voxel_size, int sig_offset);

 protected:
  void set_neighbor_mask(float radius);

 protected:
  //! kernel handling
  KernelParameters kernel_params_;
  //  DistanceMask distance_mask_;
  Particles ps_;
  core::XYZRs xyzr_;  // each voxel decorator would contain X,Y,Z,R
  FloatKey weight_key_;
  FloatKey x_key_, y_key_, z_key_;
  KernelType kt_;
};
IMP_OBJECTS(SampledDensityMap, SampledDensityMaps);

IMPEM_END_NAMESPACE

#endif /* IMPEM_SAMPLED_DENSITY_MAP_H */