IMP  2.1.1
The Integrative Modeling Platform
connolly_surface.h
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1 /**
2  * \file connolly_surface.h \brief Generate surface for a set of atoms
3  *
4  * Copyright 2007-2013 IMP Inventors. All rights reserved.
5  *
6  */
7 
8 #ifndef IMPMULTIFIT_CONNOLLY_SURFACE_H
9 #define IMPMULTIFIT_CONNOLLY_SURFACE_H
10 
11 #include <IMP/multifit/multifit_config.h>
12 #include <IMP/base/file.h>
13 #include <IMP/atom/Atom.h>
14 
15 IMPMULTIFIT_BEGIN_NAMESPACE
16 
17 //! Write the Connolly surface for a set of atoms to a file.
18 /** The algorithm is taken from Connolly's original MS program, which is
19  freely distributable and Copyright 1983, Michael Connolly.
20 
21  M.L. Connolly, "Solvent-accessible surfaces of proteins and nucleic acids",
22  Science, 221, p709-713 (1983).
23 
24  M.L. Connolly, "Analytical molecular surface calculation",
25  J. Appl. Cryst. 16, p548-558 (1983).
26  */
27 void IMPMULTIFITEXPORT write_connolly_surface(
28  atom::Atoms as, base::TextOutput fn,
29  float density, float probe_radius);
30 
31 IMPMULTIFIT_END_NAMESPACE
32 
33 #endif /* IMPMULTIFIT_CONNOLLY_SURFACE_H */
Simple atom decorator.
void write_connolly_surface(atom::Atoms as, base::TextOutput fn, float density, float probe_radius)
Write the Connolly surface for a set of atoms to a file.
Handling of file input/output.