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Miscellaneous
[Energy evaluation (non-MM)]


Classes

class  ComposedEnergyProcessor
 A class for composed energy calculations. More...
class  EnergyProcessor
 Processor for energy calculations. More...

Typedefs

typedef List< EnergyProcessor * > EnergyProcessorList
 EnergyProcessorList.

Functions

BALL_EXPORT double 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.

Typedef Documentation

typedef List<EnergyProcessor*> EnergyProcessorList
 

EnergyProcessorList.

Function Documentation

BALL_EXPORT double 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.