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IMP Reference Guide  2.20.2
The Integrative Modeling Platform
force_fields.h
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1 /**
2  * \file IMP/atom/force_fields.h
3  * \brief Define functions to add bonds and radii to atoms.
4  *
5  * Copyright 2007-2022 IMP Inventors. All rights reserved.
6  *
7  */
8 
9 #ifndef IMPATOM_FORCE_FIELDS_H
10 #define IMPATOM_FORCE_FIELDS_H
11 
12 #include <IMP/atom/atom_config.h>
13 #include "Hierarchy.h"
14 #include "ForceFieldParameters.h"
15 #include "CHARMMParameters.h"
16 
17 #include <string>
18 
19 IMPATOM_BEGIN_NAMESPACE
20 
21 //! Add bonds using definitions from given force field parameters.
22 /** Note that, at the moment, all added bonds are reported as
23  IMP::Bond::SINGLE, whether or not they actually are.
24 
25  \see Hierarchy
26  \see ForceFieldParameters
27  */
28 IMPATOMEXPORT void add_bonds(Hierarchy d, const ForceFieldParameters* ffp =
30 
31 //! Add vdW radius from given force field.
32 /** \see Hierarchy
33  \see ForceFieldParameters
34  */
35 IMPATOMEXPORT void add_radii(Hierarchy d, const ForceFieldParameters* ffp =
37  FloatKey radius_key = FloatKey("radius"));
38 
39 IMPATOM_END_NAMESPACE
40 
41 #endif /* IMPATOM_FORCE_FIELDS_H */
Key< 0 > FloatKey
The type used to identify float attributes in the Particles.
Definition: base_types.h:32
access to CHARMM force field parameters
void add_radii(Hierarchy d, const ForceFieldParameters *ffp=get_all_atom_CHARMM_parameters(), FloatKey radius_key=FloatKey("radius"))
Add vdW radius from given force field.
force field base class
Decorator for helping deal with a hierarchy of molecules.
CHARMMParameters * get_all_atom_CHARMM_parameters()
void add_bonds(Hierarchy d, const ForceFieldParameters *ffp=get_all_atom_CHARMM_parameters())
Add bonds using definitions from given force field parameters.