IMP  2.3.0
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 2007-2014 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 //! Add shell index to leaves
22 /**
23  \param[in] apix sets the resolution of the surface
24  \note we assume that the leaves are xyz particles
25  */
26 IMPMULTIFITEXPORT void add_surface_index(
27  core::Hierarchy mhd, Float apix, FloatKey shell_key = FloatKey("surf_ind"),
28  FloatKey radius_key = core::XYZR::get_radius_key(),
29  FloatKey weight_key = atom::Mass::get_mass_key());
30 
31 //! Create a weighted excluded volume restraint between two rigid bodies
32 /**
33  \param[in] rb1 the first rigid body
34  \param[in] rb2 the second rigid body
35  \param[in] shell_key the attribute that stored the particles
36  surface level with respect to its molecule
37  */
39  core::RigidBody rb1, core::RigidBody rb2,
40  FloatKey shell_key = FloatKey("surf_ind"));
41 
42 IMPMULTIFIT_END_NAMESPACE
43 #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: types.h:20
Key< 0, true > FloatKey
The type used to identify float attributes in the Particles.