Class CoordsAdaptor#

Class Documentation#

class CoordsAdaptor#

provide easy access to the different parts of a coordinates array

the coords array will be filled as follows

0 — 3*nrigid : the center of mass of the rigid bodies

3*nrigid — 6*nrigid : the rotations of the rigid bodies in angle axis coords

6*nrigid — 6*nrigid + 3*natoms : the positions of the non-rigid atoms (point masses) (not yet supported)

… — end : the last nlattice spaces are for the lattice degrees of freedom (not yet supported)

Public Functions

inline CoordsAdaptor(size_t nrigid, size_t natoms, pele::Array<double> coords)#

inline pele::Array<double> get_rb_positions()#: return a view of the rigid body centers of mass

inline pele::Array<double> get_rb_position(size_t isite)#: return a view of the center of mass coords of a specific rigid body

inline pele::Array<double> get_rb_rotations()#: return a view of the rigid angle axis rotations

inline pele::Array<double> get_rb_rotation(size_t isite)#: return a view of the angle axis rotation of a specific rigid body