IMP
2.4.0
The Integrative Modeling Platform
|
A single atom in a CHARMM topology. More...
#include <IMP/atom/charmm_topology.h>
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.
Definition at line 28 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 |