IMP  2.0.0
The Integrative Modeling Platform
IMP::core::DerivativesFromRefined Class Reference

Accumulate the derivatives of the refined particles. More...

#include <IMP/core/DerivativesFromRefined.h>

Inherits SingletonDerivativeModifier.

Public Member Functions

 DerivativesFromRefined (Refiner *r, FloatKeys ks=XYZ::get_xyz_keys())
 Copy ks from the particles returned by r.
 
virtual void do_show (std::ostream &out) const
 

Detailed Description

See Also
DerivativesToRefined
CoverRefined
CentroidOfRefinedSingletonModifer An example showing a how to use such a score state to maintain a cover of the atoms of a protein by a sphere per residue.
1 ## \example core/cover_particles.py
2 ## Show how to maintain a sphere per residue which includes all atoms of the residue. The derivatives are propagated from the sphere cover to the atoms so that restraints can be used at multiple levels.
3 
4 import IMP
5 import IMP.core
6 import IMP.atom
7 import IMP.atom
8 
9 m= IMP.Model()
10 prot= IMP.atom.read_pdb(IMP.core.get_example_path('example_protein.pdb'), m)
11 res= IMP.atom.get_by_type(prot, IMP.atom.RESIDUE_TYPE)
13 for r in res:
14  # add coordinates and a radius to the residue particle
16  # make sure that the coordinates and the radius define a sphere
17  # which contains all of the leaves (atoms) of the residue
18  IMP.core.Cover.setup_particle(r.get_particle(), pr)
19 # update the coordinates of the residue particles so that they cover the atoms
20 m.update()

Definition at line 30 of file DerivativesFromRefined.h.


The documentation for this class was generated from the following file: