Compute several angles and dihedrals in a set of molecules

This function acts on a read feather file Input is a character of either 3 or 4 atoms with atoms separated by a space (e.g. '1 2 3' or '1 2 3 4') and sets gathered in a vector (e.g. c('1 2 3', '1 2 3 4'))

Usage

mol.angles.multi(atoms_vector)

Arguments

atoms_vector

a vector of characters

Value

(num of molecules)x(num of sets) data frame of the angle/dihedral values in degrees