IMP  2.0.0
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 2007-2013 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 /**
22  Add bonds using definitions from given force field parameters. Note
23  that, at the moment, all added bonds are reported as
24  IMP::Bond::SINGLE, whether or not they actually are.
25 
26  \relatesalso Hierarchy
27  \relatesalso ForceFieldParameters
28 */
29 IMPATOMEXPORT void add_bonds(Hierarchy d,
30  const ForceFieldParameters* ffp
32 
33 
34 /**
35  Add vdW radius from given force field.
36 
37  \relatesalso Hierarchy
38  \relatesalso ForceFieldParameters
39 */
40 IMPATOMEXPORT void add_radii(Hierarchy d,
41  const ForceFieldParameters *ffp
43  FloatKey radius_key= FloatKey("radius"));
44 
45 IMPATOM_END_NAMESPACE
46 
47 #endif /* IMPATOM_FORCE_FIELDS_H */