anchors_reader.h

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/**
 *  \file IMP/multifit/anchors_reader.h
 *  \brief handles reading of anchors data
 *
 *  Copyright 2007-2022 IMP Inventors. All rights reserved.
 *
 */

#ifndef IMPMULTIFIT_ANCHORS_READER_H
#define IMPMULTIFIT_ANCHORS_READER_H

#include <IMP/atom/SecondaryStructureResidue.h>
#include <IMP/algebra/Transformation3D.h>
#include <IMP/Model.h>
#include <IMP/core/Hierarchy.h>
#include <IMP/multifit/multifit_config.h>
#include "DataPointsAssignment.h"
IMPMULTIFIT_BEGIN_NAMESPACE

//! Storage of anchors (points and edges)
class IMPMULTIFITEXPORT AnchorsData {
 public:
  AnchorsData() {}
  AnchorsData(algebra::Vector3Ds points, IntPairs edges) {
    points_ = points;
    edges_ = edges;
    secondary_structure_ps_ = Particles();
    // set true to consider all points
    for (unsigned int i = 0; i < points_.size(); i++) {
      consider_point_.push_back(true);
    }
  }

  void remove_edges_for_node(int node_ind) {
    // iterate over edges and remove edges including node_ind
    IntPairs new_edges;
    for (int i = 0; i < (int)edges_.size(); i++) {
      if (!((edges_[i].first == node_ind) || (edges_[i].second == node_ind))) {
        new_edges.push_back(edges_[i]);
      }
    }
    consider_point_[node_ind] = false;
    edges_ = new_edges;
  }
  int get_number_of_points() const { return points_.size(); }
  int get_number_of_edges() const { return edges_.size(); }
  bool get_is_point_considered(int node_ind) const {
    return consider_point_[node_ind];
  }
  void show(std::ostream &out = std::cout) const {
    out << "==== " << points_.size() << " Anchors:" << std::endl;
    for (int i = 0; i < (int)points_.size(); i++) {
      out << points_[i] << std::endl;
    }
    out << "====" << edges_.size() << " Edges:" << std::endl;
    for (int i = 0; i < (int)edges_.size(); i++) {
      out << "(" << edges_[i].first << "," << edges_[i].second << ") ";
    }
    out << std::endl;
  }

  //!Check if secondary structure is setup
  bool get_secondary_structure_is_set() {
    return (secondary_structure_ps_.size() == points_.size());
  }

  //!Sets up default secondary structure particles for every anchor (run first)
  void setup_secondary_structure(Model *mdl);

  //!Assign secondary structure particles. Provide indices if out of order.
  /**
     \param[in] ssres_ps The particles which you will be assigning to anchors
     \param[in] indices (Optional) List of which anchor point numbers the
                provided ssres_ps belong to.
  */
  void set_secondary_structure_probabilities(const Particles &ssres_ps,
                                             const Ints &indices = Ints());

  inline Particles get_secondary_structure_particles() const {
    return secondary_structure_ps_;
  }
  algebra::Vector3Ds points_;
  std::vector<bool> consider_point_;
  IntPairs edges_;

 protected:
  Particles secondary_structure_ps_;
};
IMP_VALUES(AnchorsData, AnchorsDataList);

IMPMULTIFITEXPORT AnchorsData read_anchors_data(const char *txt_filename);
IMPMULTIFITEXPORT
void write_txt(const std::string &txt_filename, const AnchorsData &ad);
IMPMULTIFITEXPORT
void write_cmm(const std::string &cmm_filename,
               const std::string &marker_set_name, const AnchorsData &dpa);

IMPMULTIFIT_END_NAMESPACE
#endif /* IMPMULTIFIT_ANCHORS_READER_H */