pyprocar.pyposcar.poscar_modify

class pyprocar.pyposcar.poscar_modify(poscar: Poscar | str, verbose: bool = False)

High-level class to change properties of a Poscar-object.

Methods

write(filename, cartesian, xyz) # write the poscar with filename, in cartesian? pos_multiply(factor, cartesian) # multiply the position of each atoms by factor pos_sum(factor, cartesian) # sums factor to each position remove(self, atoms, human) # removes a list of atoms add(element, position, cartesian) # add a single atom with element at position shift(amount, cartesian) # shift all the positions by amount scale_lattice(factor, cartesian) # scale the lattice by factor. are cartesian fixed?

Methods

poscar_modify.__init__(poscar[, verbose])	High-level class to change properties of a Poscar-object.
poscar_modify.add(element, position[, cartesian])	Adds a single atom to the Poscar object.
poscar_modify.change_elements(indexes, ...)	It changes the Element of one or more atoms in this poscar object.
poscar_modify.pos_multiply(factor[, cartesian])	Multiplies each (x,y,z) position by the Factor (Fx,Fy,Fz)
poscar_modify.pos_sum(factor[, cartesian])	Add the Factor (Fx,Fy,Fz) to each position
poscar_modify.remove(atoms[, human])	Removes a list of atoms from the Poscar object.
poscar_modify.scale_lattice(factor[, ...])	Scale the lattice vectors by factor [a,b,c]
poscar_modify.shift(amount[, cartesian])	Shift all the positions by amount, given in Cartesian or direct coordinates.
poscar_modify.write(filename[, cartesian, xyz])	Writes the content of this class into a file.