BALL 1.5.0
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ooiEnergy.h
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1// -*- Mode: C++; tab-width: 2; -*-
2// vi: set ts=2:
3//
4// $Id: ooiEnergy.h,v 1.14 2005/12/23 17:01:59 amoll Exp $
5//
6
7#ifndef BALL_SOLVATION_OOIENERGY_H
8#define BALL_SOLVATION_OOIENERGY_H
9
10#ifndef BALL_COMMON_H
11# include <BALL/common.h>
12#endif
13
14#ifndef BALL_MOLMEC_COMMON_TYPERULEPROCESSOR_H
16#endif
17
18namespace BALL
19{
20 class AtomContainer;
21
41
42} // namespace BALL
43
44#endif
BALL_EXPORT AtomList atoms(const AtomContainer &fragment, const String &expression=String())
BALL_EXPORT double calculateOoiEnergy(AtomContainer &atoms)
#define BALL_EXPORT