force_fields.h

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/**
 * \file IMP/atom/force_fields.h
 * \brief Define functions to add bonds and radii to atoms.
 *
 * Copyright 2007-2013 IMP Inventors. All rights reserved.
 *
 */

#ifndef IMPATOM_FORCE_FIELDS_H
#define IMPATOM_FORCE_FIELDS_H

#include <IMP/atom/atom_config.h>
#include "Hierarchy.h"
#include "ForceFieldParameters.h"
#include "CHARMMParameters.h"

#include <string>

IMPATOM_BEGIN_NAMESPACE

/**
   Add bonds using definitions from given force field parameters. Note
   that, at the moment, all added bonds are reported as
   IMP::Bond::SINGLE, whether or not they actually are.

   \relatesalso Hierarchy
   \relatesalso ForceFieldParameters
*/
IMPATOMEXPORT void add_bonds(Hierarchy d,
                             const ForceFieldParameters* ffp
                             =get_all_atom_CHARMM_parameters());


/**
   Add vdW radius from given force field.

   \relatesalso Hierarchy
   \relatesalso ForceFieldParameters
*/
IMPATOMEXPORT void add_radii(Hierarchy d,
                             const ForceFieldParameters *ffp
                             = get_all_atom_CHARMM_parameters(),
                             FloatKey radius_key= FloatKey("radius"));

IMPATOM_END_NAMESPACE

#endif /* IMPATOM_FORCE_FIELDS_H */