Coverage for cvpack/reporting/custom_writer.py: 75%

1""" 

2.. class:: CustomWriter 

3 :platform: Linux, MacOS, Windows 

4 :synopsis: An abstract class for StateDataReporter writers 

5 

6.. moduleauthor:: Charlles Abreu <craabreu@gmail.com> 

7 

8""" 

9 

10import typing as t 

11 

12from openmm import app as mmapp 

13 

14 

15@t.runtime_checkable 

16class CustomWriter(t.Protocol): 

17 """ 

18 An abstract class for StateDataReporter writers 

19 

20 A writer may also define ``initialize(simulation)``, which is called once before 

21 the first report and can be used to perform any necessary setup. 

22 """ 

23 

24 def getHeaders(self) -> list[str]: 

25 """ 

26 Gets a list of strings containing the headers to be added to the report. 

27 """ 

28 raise NotImplementedError("Method 'getHeaders' not implemented") 

29 

30 def getValues(self, simulation: mmapp.Simulation) -> list[float]: 

31 """ 

32 Gets a list of floats containing the values to be added to the report. 

33 

34 Parameters 

35 ---------- 

36 simulation 

37 The simulation object. 

38 """ 

39 raise NotImplementedError("Method 'getValues' not implemented")