/usr/include/BALL/ENERGY/coulomb.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 | // -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: coulomb.h,v 1.13 2005/12/23 17:01:43 amoll Exp $
//
#ifndef BALL_ENERGY_COULOMB_H
#define BALL_ENERGY_COULOMB_H
#ifndef BALL_COMMON_H
# include <BALL/common.h>
#endif
namespace BALL
{
class AtomContainer;
/** Returns the electrostatic (self) energy of a molecular system.
Units are kJ/mol. Charges have to be assigned to each atom prior to a call
to calculateCoulomb()
@see Atom::setCharge
@see AssignChargeProcessor
\ingroup Electrostatic
*/
BALL_EXPORT double calculateCoulomb(const AtomContainer& atoms);
} // namespace BALL
#endif // BALL_ENERGY_COULOMB_H
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