/usr/include/BALL/ENERGY/distanceCoulomb.h is in libball1.4-dev 1.4.1+20111206-3.
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// vi: set ts=2:
//
// $Id: distanceCoulomb.h,v 1.12 2005/12/23 17:01:43 amoll Exp $
//
#ifndef BALL_ENERGY_DISTANCE_COULOMB_H
#define BALL_ENERGY_DISTANCE_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 calculateDistanceCoulomb. Dielectric constant is calculated as follows:
\f[\mathrm
\varepsilon = 4 r_{ij}\nonumber
\f]
@see Atom::setCharge
@see AssignChargeProcessor
\ingroup Electrostatic
*/
BALL_EXPORT double calculateDistanceCoulomb(const AtomContainer& fragment);
} // namespace BALL
#endif // BALL_ENERGY_DISTANCE_COULOMB_H
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