Coverage for biobb_mem/test/unitests/test_gromacs/test_gmx_order.py: 62%

1from biobb_common.tools import test_fixtures as fx 

2from biobb_mem.gromacs.gmx_order import gmx_order 

3import numpy as np 

4 

5 

6def compare_xvg(file_a: str, file_b: str, percent_tolerance: float = 1.0) -> bool: 

7 """ Compare two files using size """ 

8 print("Comparing size of both files:") 

9 print(f" FILE_A: {file_a}") 

10 print(f" FILE_B: {file_b}") 

11 arrays_tuple_a = np.loadtxt(file_a, comments=["#", "@"], unpack=True) 

12 arrays_tuple_b = np.loadtxt(file_b, comments=["#", "@"], unpack=True) 

13 for array_a, array_b in zip(arrays_tuple_a, arrays_tuple_b): 

14 if not np.allclose(array_a, array_b, rtol=percent_tolerance / 100): 

15 return False 

16 return True 

17 

18 

19class TestGMXOrder(): 

20 def setup_class(self): 

21 fx.test_setup(self, 'gmx_order') 

22 

23 def teardown_class(self): 

24 fx.test_teardown(self) 

25 pass 

26 

27 def test_gmx_order(self): 

28 returncode = gmx_order(properties=self.properties, **self.paths) 

29 assert fx.not_empty(self.paths['output_deuter_path']) 

30 assert fx.compare_xvg(self.paths['output_deuter_path'], self.paths['output_deuter_path']) 

31 assert fx.exe_success(returncode)