IMP  2.1.0
The Integrative Modeling Platform
weighted_excluded_volume.h
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1 /**
2  * \file IMP/multifit/weighted_excluded_volume.h
3  * \brief handles low resolution weighted excluded
4  * volume calculation.
5  *
6  * Copyright 2007-2013 IMP Inventors. All rights reserved.
7  *
8  */
9 
10 #ifndef IMPMULTIFIT_WEIGHTED_EXCLUDED_VOLUME_H
11 #define IMPMULTIFIT_WEIGHTED_EXCLUDED_VOLUME_H
12 
14 #include <IMP/kernel/Model.h>
15 #include <IMP/core/Hierarchy.h>
16 #include <IMP/core/rigid_bodies.h>
17 #include <IMP/atom/Mass.h>
18 #include <IMP/multifit/multifit_config.h>
19 IMPMULTIFIT_BEGIN_NAMESPACE
20 
21 
22 //! add shell index to leaves
23 /**
24 /param[in] apix sets the resolution of the surface
25 /note we assume that the leaves are xyz particles
26  */
27 IMPMULTIFITEXPORT void add_surface_index(core::Hierarchy mhd,
28  Float apix,
29  FloatKey shell_key= FloatKey("surf_ind"),
30  FloatKey radius_key=core::XYZR::get_radius_key(),
31  FloatKey weight_key=atom::Mass::get_mass_key()) ;
32 
33 //! create a weighted excluded volume restraint between two rigid bodies
34 /**
35 /param[in] rb1 the first rigid body
36 /param[in] rb2 the second rigid body
37 /param[in] shell_key the attribute that stored the particles
38  surface level with respect to its molecule
39  */
41  core::RigidBody rb1,
42  core::RigidBody rb2,
43  FloatKey shell_key= FloatKey("surf_ind")) ;
44 
45 IMPMULTIFIT_END_NAMESPACE
46 #endif /* IMPMULTIFIT_WEIGHTED_EXCLUDED_VOLUME_H */
Decorator for helping deal with a hierarchy.
A decorator for particles with mass.
void add_surface_index(core::Hierarchy mhd, Float apix, FloatKey shell_key=FloatKey("surf_ind"), FloatKey radius_key=core::XYZR::get_radius_key(), FloatKey weight_key=atom::Mass::get_mass_key())
add shell index to leaves
functionality for defining rigid bodies
A restraint is a term in an IMP ScoringFunction.
IMP::Restraint * create_weighted_excluded_volume_restraint(core::RigidBody rb1, core::RigidBody rb2, FloatKey shell_key=FloatKey("surf_ind"))
create a weighted excluded volume restraint between two rigid bodies
Storage of a model, its restraints, constraints and particles.
Simple 3D transformation class.
double Float
Basic floating-point value (could be float, double...)
Definition: base/types.h:20
Key< 0, true > FloatKey
The type used to identify float attributes in the Particles.