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IMP Reference Guide  2.20.0
The Integrative Modeling Platform
fitting_utils.h
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1 /**
2  * \file IMP/multifit/fitting_utils.h
3  * \brief fitting utilities
4  *
5  * Copyright 2007-2022 IMP Inventors. All rights reserved.
6  *
7  */
8 
9 #ifndef IMPMULTIFIT_FITTING_UTILS_H
10 #define IMPMULTIFIT_FITTING_UTILS_H
11 
13 #include <IMP/Model.h>
14 #include <IMP/core/Hierarchy.h>
15 #include <IMP/Object.h>
16 #include <IMP/file.h>
17 #include <IMP/em/rigid_fitting.h>
18 #include <IMP/multifit/multifit_config.h>
19 #include "FittingSolutionRecord.h"
20 IMPMULTIFIT_BEGIN_NAMESPACE
21 
22 // create a density hit map from a set of fitting solutions
23 IMPMULTIFITEXPORT
24 em::DensityMap *create_hit_map(core::RigidBody rb, Refiner *rb_ref,
25  const FittingSolutionRecords &sols,
26  em::DensityMap *damp);
27 //! Given a molecule and a set of points, return the indexes of the points
28 //! that are close to the molecule (up to max_dist) and the res
29 IMPMULTIFITEXPORT
30 algebra::Vector3Ds get_points_close_to_molecule(const atom::Hierarchy &mh,
31  const algebra::Vector3Ds points,
32  Float max_dist);
33 IMPMULTIFITEXPORT
34 algebra::Vector3Ds get_points_far_from_molecule(const atom::Hierarchy &mh,
35  const algebra::Vector3Ds points,
36  Float max_dist);
37 IMPMULTIFIT_END_NAMESPACE
38 #endif /* IMPMULTIFIT_FITTING_UTILS_H */
Decorator for helping deal with a hierarchy.
IMP::Vector< FittingSolutionRecord > FittingSolutionRecords
Vector< VectorD< 3 > > Vector3Ds
Definition: VectorD.h:427
Storage of a model, its restraints, constraints and particles.
Handling of file input/output.
stored a multifit fitting solution
algebra::Vector3Ds get_points_close_to_molecule(const atom::Hierarchy &mh, const algebra::Vector3Ds points, Float max_dist)
Simple 3D transformation class.
A shared base class to help in debugging and things.
double Float
Basic floating-point value (could be float, double...)
Definition: types.h:19
Performs rigid fitting between a set of particles and a density map.