newanalysis.functions

Functions

atomsPerResidue

calcTessellation

Calculates the Voronoi tessellation of the whole box with the current AtomGroup as the core selection and returns the Delaunay distance matrix.

centerOfMassByResidue

Returns an array of the centers of mass of all residues in the current AtomGroup

dipoleMoment

Dipole moment of the selection.

dipoleMomentByResidue

Returns an array of the dipole moments of all residues in the current AtomGroup

f2c

get_velocities

residueFirstAtom

velcomByResidue

Gives array of center-of-mass velocites of all residues in the current AtomGroup.