"""A reader for netcdf SQw data"""
# disabling as there is a 'no Dataset in netCDF4' false linting warning for this file
# pylint: disable=no-name-in-module
import numpy as np
from netCDF4 import Dataset
from MDMC.common.constants import h_bar
from MDMC.readers.observables.obs_reader import SQwReader
[docs]class netCDF(SQwReader):
"""
Currently only setup for parsing MMTK/nMOLDYN SQw netcdf files
Attributes
----------
file : file
The netCDF input file
"""
def __enter__(self) -> None:
"""
Opens the file for parsing
"""
self.file = Dataset(self.file_name, 'r', encoding='UTF-8')
def __exit__(self, exception_type, exception_value, traceback) -> None:
"""Closes the file after parsing"""
self.file.close()
[docs] def parse(self, **settings: dict) -> None:
"""
Parse into SQw format
E is the energy transfer (in ``meV``)
Q is wavevector transfer (in ``Ang^-1``)
"""
self.E = (np.array(self.file.variables['angular_frequency']) * 1e15
* h_bar)
Q = self.file.variables['q']
if 'nm' in Q.units:
Q = np.array(Q) * 0.1
self.Q = np.array(Q)
self.SQw = np.abs(np.array(self.file.variables['Sqw-total']))
self.SQw_err = np.power(np.abs(self.SQw), 0.5)