/ . / Trajectory / DCD / MDToolsMarch97 / md_AtomGroup.py / AtomGroup 

A group of atoms.

Data: atoms, [frames]

Methods: g = AtomGroup() g.atoms.append(a) g.masses() - array of masses g.tmass() - total mass g.charges() - array of charges g.tcharge() - total charge g.cgeom() - center of geometry g.cmass() - center of mass g.rgyration() - radius of gyration g.saveframe([key]) - save coordinates to internal dictionary g.loadframe([key]) - get coordinates from internal dictionary g.delframe([key]) - remove coordinates from internal dictionary frame = g.coordinates() - return array of coordinates g.putframe(frame) - fill array with coordinates g.getframe(frame) - get coordinates from array frame = mol.putframe() g.getmolframe(frame) - get coordinates from list for all atoms in molecule g.asel(func) - return atom selection based on filter function

See also: Molecule, ASel

__repr__ ( self )

charges ( self )

masses ( self )

getframe ( self,  frame )

loadframe ( self,  key=None )

cgeom ( self )

rgyration ( self )

saveframe ( self,  key=None )

putframe ( self,  frame )

asel ( self,  func )

tmass ( self )

delframe ( self,  key=None )

coordinates ( self )

getmolframe ( self,  frame )

cmass ( self )

__init__ ( self )

tcharge ( self )