IMP  2.0.0
The Integrative Modeling Platform
fitting_clustering.h
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1 /**
2  * \file IMP/multifit/fitting_clustering.h
3  * \brief Cluster fitting solutions by rmsd
4  *
5  * Copyright 2007-2013 IMP Inventors. All rights reserved.
6  *
7  */
8 
9 #ifndef IMPMULTIFIT_FITTING_CLUSTERING_H
10 #define IMPMULTIFIT_FITTING_CLUSTERING_H
11 
12 #include <string>
13 #include <vector>
15 #include <IMP/algebra/Rotation3D.h>
16 #include <IMP/algebra/Vector3D.h>
17 #include <IMP/em/rigid_fitting.h>
18 #include <IMP/multifit/multifit_config.h>
19 IMPMULTIFIT_BEGIN_NAMESPACE
20 
21 /**
22 \param[in] mh cluster transformations with respect to this protein
23 \param[in] ts the transformations with respect to the transformation in the PDB
24 \param[in] spacing transformations with rmsd < spacing*2 are clustered together
25 \param[in] top_sols cluster no more than this many top solutions
26 \param[in] rmsd maximum RMSD between transformations in the same cluster
27 \return the clustered transformations
28 */
29 em::FittingSolutions IMPMULTIFITEXPORT fitting_clustering (
30  const atom::Hierarchy &mh,
31  const em::FittingSolutions &ts,
32  float spacing, int top_sols, float rmsd);
33 
34 IMPMULTIFIT_END_NAMESPACE
35 
36 #endif /* IMPMULTIFIT_FITTING_CLUSTERING_H */