/usr/include/BALL/STRUCTURE/analyticalSES.h is in libball1.4-dev 1.4.3~beta1-4.
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 | // -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#ifndef BALL_STRUCTURE_ANALYTICALSES_H
#define BALL_STRUCTURE_ANALYTICALSES_H
#ifndef BALL_COMMON_H
# include <BALL/common.h>
#endif
namespace BALL
{
// forward declarations
class Atom;
class AtomContainer;
template <typename Key, typename Value>
class HashMap;
/** Calculate the solvent excluded surface area analytically.
This method uses the algorithm by Michael L. Connolly.
?????
@param fragment the kernel object containing the atoms
@param probe_radius the probe radius used for the SAS
@param atom_areas
@return the SES area in \f$\AA^2\f$
\ingroup Surface
*/
BALL_EXPORT float calculateSESAtomAreas
(const AtomContainer& fragment, HashMap<const Atom*,float>& atom_areas, float probe_radius = 1.5);
/** Calculate the solvent excluded surface area analytically.
This method uses the algorithm by Michael L. Connolly.
?????
@param fragment the kernel object containing the atoms
@param probe_radius the probe radius used for the SAS
@return the SES area in \f$\AA^2\f$
\ingroup Surface
*/
BALL_EXPORT float calculateSESArea
(const AtomContainer& fragment, float probe_radius = 1.5);
/** Calculate the solvent excluded volume analytically.
This method uses the algorithm by Michael L. Connolly.
?????
@param fragment the kernel object containing the atoms
@param probe_radius the probe radius used for the SAS
@return the volume in \f$\AA^3\f$
\ingroup Surface
*/
BALL_EXPORT float calculateSESVolume
(const AtomContainer& fragment, float probe_radius = 1.5);
} // namespace BALL
#endif // BALL_STRUCTURE_ANALYTICALSES_H
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