weighted_excluded_volume.h

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/**
 *  \file IMP/multifit/weighted_excluded_volume.h
 *  \brief handles low resolution weighted excluded
 *         volume calculation.
 *
 *  Copyright 2007-2013 IMP Inventors. All rights reserved.
 *
 */

#ifndef IMPMULTIFIT_WEIGHTED_EXCLUDED_VOLUME_H
#define IMPMULTIFIT_WEIGHTED_EXCLUDED_VOLUME_H

#include <IMP/algebra/Transformation3D.h>
#include <IMP/Model.h>
#include <IMP/core/Hierarchy.h>
#include <IMP/core/rigid_bodies.h>
#include <IMP/atom/Mass.h>
#include <IMP/multifit/multifit_config.h>
IMPMULTIFIT_BEGIN_NAMESPACE


//! add shell index to leaves
/**
/param[in] apix sets the resolution of the surface
/note we assume that the leaves are xyz particles
 */
IMPMULTIFITEXPORT 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()) ;

//! create a  weighted excluded volume restraint between two rigid bodies
/**
/param[in] rb1 the first rigid body
/param[in] rb2 the second rigid body
/param[in] shell_key the attribute that stored the particles
                     surface level with respect to its molecule
 */
IMPMULTIFITEXPORT IMP::Restraint* create_weighted_excluded_volume_restraint(
                core::RigidBody rb1,
                core::RigidBody rb2,
                FloatKey shell_key= FloatKey("surf_ind")) ;

IMPMULTIFIT_END_NAMESPACE
#endif /* IMPMULTIFIT_WEIGHTED_EXCLUDED_VOLUME_H */