pele::CoordsAdaptor Class Reference

#include <aatopology.h>

List of all members.

Public Member Functions
	CoordsAdaptor (size_t nrigid, size_t natoms, pele::Array< double > coords)
pele::Array< double >	get_coords ()
pele::Array< double >	get_rb_positions ()
pele::Array< double >	get_rb_position (size_t isite)
pele::Array< double >	get_rb_rotations ()
pele::Array< double >	get_rb_rotation (size_t isite)
pele::Array< double >	get_atom_positions ()

---

Detailed Description

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)

Definition at line 38 of file aatopology.h.

---

Constructor & Destructor Documentation

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

Definition at line 45 of file aatopology.h.

---

Member Function Documentation

pele::Array<double> pele::CoordsAdaptor::get_atom_positions

(

)

[inline]

Definition at line 118 of file aatopology.h.

pele::Array<double> pele::CoordsAdaptor::get_coords

(

)

[inline]

return the full coords array

Definition at line 60 of file aatopology.h.

pele::Array<double> pele::CoordsAdaptor::get_rb_position

(

size_t

isite

)

[inline]

return a view of the center of mass coords of a specific rigid body

Definition at line 77 of file aatopology.h.

pele::Array<double> pele::CoordsAdaptor::get_rb_positions

(

)

[inline]

return a view of the rigid body centers of mass

Definition at line 65 of file aatopology.h.

pele::Array<double> pele::CoordsAdaptor::get_rb_rotation

(

size_t

isite

)

[inline]

return a view of the angle axis rotation of a specific rigid body

Definition at line 105 of file aatopology.h.

pele::Array<double> pele::CoordsAdaptor::get_rb_rotations

(

)

[inline]

return a view of the rigid angle axis rotations

Definition at line 93 of file aatopology.h.

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

• /home/js850/projects/pele/source/pele/aatopology.h