/usr/include/BALL/ENERGY/atomicContactEnergy.h is in libball1.4-dev 1.4.1+20111206-3.
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// vi: set ts=2:
//
// $Id: atomicContactEnergy.h,v 1.15 2005/12/23 17:01:43 amoll Exp $
//
#ifndef BALL_ENERGY_ATOMICCONTACTENERGY_H
#define BALL_ENERGY_ATOMICCONTACTENERGY_H
#ifndef BALL_COMMON_H
# include <BALL/common.h>
#endif
namespace BALL
{
class AtomContainer;
/** Calculate the atomic contact energy.
Calculates the atomic contact energy (ACE) after
Zhang et al. (J. Mol. Biol., 267, 707-726 (1997)).
The energy is returned in units of kJ/mol.
Unparametrized Atoms are simply ignored, this may lead to unreasonable values.
However, a warning is being printed in this case.
\par
<b>Files:</b> \par
The two files given as default parameters contain the original parameters from
the JMB publication (ACE_parameters.dat) as a 18x18 matrix. ACE_types.dat contains
the mapping of residue/atom names to theses types for standard amino acid residues.
\ingroup EnergyMiscellaneous
*/
BALL_EXPORT double calculateACE
(const AtomContainer& atom_container,
const string& type_filename = "energy/ACE_types.dat",
const string& parameter_filename = "energy/ACE_parameters.dat");
} // namespace BALL
#endif
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