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from abc import ABC, abstractmethod
class AbstractTrajectoryReader(ABC):
"""Provides a way to iterate through a molecular dynamics (MD) trajectory
file.
Each frame/time-step is returned as a trajectory_frame.
"""
# unit conversion tables
lengthunits_to_nm_table = {
'Angstrom': 1.0,
'nm': 10.0,
'pm': 1e3,
'fm': 1e6,
}
timeunits_to_fs_table = {
'fs': 1.0,
'ps': 1000,
'ns': 1000000,
}
@abstractmethod
def __iter__(self):
""" Iterates through the trajectory file, frame by frame. """
pass
@abstractmethod
def __next__(self):
""" Gets next trajectory frame. """
pass
@abstractmethod
def close(self):
""" Closes down, release resources etc. """
pass
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