Miscellaneous
[Energy evaluation (non-MM)]

Collaboration diagram for Miscellaneous:

Classes
class	BALL::ComposedEnergyProcessor
	A class for composed energy calculations. More...
class	BALL::EnergyProcessor
	Processor for energy calculations. More...
Typedefs
typedef List< EnergyProcessor * >	BALL::EnergyProcessorList
	EnergyProcessorList.
Functions
BALL_EXPORT double	BALL::calculateACE (const AtomContainer &atom_container, const string &type_filename="energy/ACE_types.dat", const string &parameter_filename="energy/ACE_parameters.dat")
	Calculate the atomic contact energy.

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Function Documentation

BALL_EXPORT double BALL::calculateACE	(	const AtomContainer &	atom_container,
		const string &	type_filename = "energy/ACE_types.dat",
		const string &	parameter_filename = "energy/ACE_parameters.dat"
	)

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.

Files:

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.