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force_fields.h
Go to the documentation of this file.
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/**
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* \file IMP/atom/force_fields.h
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* \brief Define functions to add bonds and radii to atoms.
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*
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* Copyright 2007-2013 IMP Inventors. All rights reserved.
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*
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*/
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#ifndef IMPATOM_FORCE_FIELDS_H
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#define IMPATOM_FORCE_FIELDS_H
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#include <IMP/atom/atom_config.h>
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#include "
Hierarchy.h
"
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#include "
ForceFieldParameters.h
"
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#include "
CHARMMParameters.h
"
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#include <string>
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IMPATOM_BEGIN_NAMESPACE
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/**
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Add bonds using definitions from given force field parameters. Note
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that, at the moment, all added bonds are reported as
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IMP::Bond::SINGLE, whether or not they actually are.
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\relatesalso Hierarchy
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\relatesalso ForceFieldParameters
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*/
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IMPATOMEXPORT
void
add_bonds
(Hierarchy d,
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const
ForceFieldParameters* ffp
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=
get_all_atom_CHARMM_parameters
());
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/**
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Add vdW radius from given force field.
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\relatesalso Hierarchy
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\relatesalso ForceFieldParameters
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*/
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IMPATOMEXPORT
void
add_radii
(Hierarchy d,
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const
ForceFieldParameters *ffp
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=
get_all_atom_CHARMM_parameters
(),
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FloatKey
radius_key=
FloatKey
(
"radius"
));
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IMPATOM_END_NAMESPACE
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#endif
/* IMPATOM_FORCE_FIELDS_H */