# -*- coding: utf-8 -*-
"""Contains a class for using TEMPLATE as a CV."""
import numpy as np
from .cv import cv
[docs]class cv_template(cv):
"""
TEMPLATE as collective variable, inherits from `metafalcon.cvs.cv.cv`.
Parameters
----------
idx : int
index of collective variable in the input file
symbols : list of str
atomic symbols of the molecule
**kwargs :
See below
Keyword Arguments
-----------------
arg : int
argument corresponding to TEMPLATE CV
"""
def __init__(self, idx, symbols, **kwargs):
"""Construct bond length CV object."""
cv.__init__(self, idx, symbols, **kwargs)
# standard plotting options
self.x = np.linspace(0.5, 2.5, 200)
self.ticks = None
# unit conversion
self.au2unit = 1.0
self.reset_width()
# arguments should be saved in the following way
self.arg = self.get_kwargs("arg")
[docs] def set_s_and_ds(self, coords):
"""
Calculate TEMPLATE value and its gradient for the current set of coordinates.
Parameters
----------
coords : np.2darray
cartesian coordinates of the molecule (shape: (N, 3))
"""
template = 1.0
dtemplate = np.zeros_like(coords)
self.s = template
self.ds_dr = dtemplate