Detailed Description

A single atom in a CHARMM topology.

Each atom has a name (unique to the residue), a CHARMM type (used to look up parameters such as radii and bond lengths in the parameter file) and an electrostatic charge.

See Also: CHARMMAtom

Definition at line 29 of file charmm_topology.h.

Public Member Functions
	CHARMMAtomTopology (std::string name)

	CHARMMAtomTopology (std::string name, const CHARMMAtomTopology &other)

double	get_charge () const

std::string	get_charmm_type () const

std::string	get_name () const

void	set_charge (double charge)

void	set_charmm_type (std::string charmm_type)

void	show (std::ostream &out=std::cout) const

The documentation for this class was generated from the following file:

charmm_topology.h

Detailed Description

Public Member Functions