IMP  2.1.1
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 apply_index (kernel::Model *m, kernel::ParticleIndex a) const
 
virtual void apply_indexes (kernel::Model *m, const ParticleIndexes &o, unsigned int lower_bound, unsigned int upper_bound) const
 
virtual kernel::ModelObjectsTemp do_get_inputs (kernel::Model *m, const kernel::ParticleIndexes &pis) const
 
virtual kernel::ModelObjectsTemp do_get_outputs (kernel::Model *m, const kernel::ParticleIndexes &pis) const
 
virtual std::string get_type_name () const
 
virtual ::IMP::base::VersionInfo get_version_info () 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
3 # of the residue. The derivatives are propagated from the sphere
4 # cover to the atoms so that restraints can be used at multiple
5 # levels.
6 
7 import IMP
8 import IMP.core
9 import IMP.atom
10 import IMP.atom
11 
12 m = IMP.kernel.Model()
13 prot = IMP.atom.read_pdb(IMP.core.get_example_path('example_protein.pdb'), m)
14 res = IMP.atom.get_by_type(prot, IMP.atom.RESIDUE_TYPE)
16 for r in res:
17  # add coordinates and a radius to the residue particle
19  # make sure that the coordinates and the radius define a sphere
20  # which contains all of the leaves (atoms) of the residue
21  IMP.core.Cover.setup_particle(r.get_particle(), pr)
22 # update the coordinates of the residue particles so that they cover the atoms
23 m.update()

Definition at line 29 of file DerivativesFromRefined.h.


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