meld.system.amber.CrdReader

class meld.system.amber.CrdReader(crd_string)[source]

Bases: object

Class to read in coordinates from mdcrd string

__init__(crd_string)[source]

Initialize CrdReader

Parameters

crd_string (str) – mdcrd string from tleap

Methods

__init__(crd_string)

Initialize CrdReader

get_box_vectors()

Get the box_vectors

get_coordinates()

Get the coordiantes
get_box_vectors()[source]

Get the box_vectors

Return type

ndarray

Returns

box vectors, shape(3, 3)

get_coordinates()[source]

Get the coordiantes

Return type

ndarray

Returns

coordinates, shape(n_atoms, 3)