IMP  2.2.0
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 
13 #include <IMP/algebra/Transformation3D.h>
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  */
38 IMPMULTIFITEXPORT IMP::Restraint* create_weighted_excluded_volume_restraint(
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 */
Hierarchy.h
Decorator for helping deal with a hierarchy.
Mass.h
A decorator for particles with mass.
IMP::multifit::add_surface_index
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
rigid_bodies.h
functionality for defining rigid bodies
IMP::kernel::Restraint
A restraint is a term in an IMP ScoringFunction.
Definition: kernel/Restraint.h:52
IMP::multifit::create_weighted_excluded_volume_restraint
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
Model.h
Storage of a model, its restraints, constraints and particles.
Transformation3D.h
Simple 3D transformation class.
IMP::Float
double Float
Basic floating-point value (could be float, double...)
Definition: base/types.h:20
IMP::kernel::FloatKey
Key< 0, true > FloatKey
The type used to identify float attributes in the Particles.
Definition: kernel/base_types.h:32