ContactMap.hh File Reference

Mover to create a ContactMap. More...

#include <protocols/contact_map/ContactMap.fwd.hh>
#include <protocols/moves/Mover.hh>
#include <core/types.hh>
#include <basic/datacache/DataMap.fwd.hh>
#include <utility/vector1.hh>

Classes
class	protocols::contact_map::ContactMap
class	protocols::contact_map::ContactPartner
	Simple class that holds the information on an atom involved in a contact. More...
class	protocols::contact_map::Contact
	Simple class representing a contact between two atoms. More...

Namespaces
	protocols
	The instance of Loops contained by AbrelaxApplication should be replaced by a LoopsOP.
	protocols::contact_map

Detailed Description

Mover to create a ContactMap.

Detailed: :

This mover takes a pose and creates a matrix with true(1) or false(0) values for atom pairs depending on whether both atoms are within a specified cutoff distance. For protein residues (specified via region1/2 tag) CB or CA (Gly) atoms and for ligands (specified via ligand tag) all heavy atoms are used for distance calculations. Depending on the options specified values may be added up to include multiple poses in one ContactMap output file

Author

Joerg Schaarschmidt