diff --git a/FRETpredict/__init__.py b/FRETpredict/__init__.py index 3e033de..b264007 100644 --- a/FRETpredict/__init__.py +++ b/FRETpredict/__init__.py @@ -4,6 +4,6 @@ from .lennardjones import lj_parameters from .libraries import * -__version__ = '0.2.1' +__version__ = '0.2.2' diff --git a/FRETpredict/utils.py b/FRETpredict/utils.py index 8d9710b..efa94ad 100644 --- a/FRETpredict/utils.py +++ b/FRETpredict/utils.py @@ -307,7 +307,7 @@ def rotamer_placement(self, universe, prot_atoms, lib): # Save aligned rotamers if self.verbose: rotamers = universe.select_atoms("all") - with MDAnalysis.Writer(lib.name.replace(' ','_')+'.pdb', rotamers.n_atoms) as W: + with MDAnalysis.Writer(self.output_prefix+'_'+lib.name.replace(' ','_')+'.pdb', rotamers.n_atoms) as W: for ts in universe.trajectory: W.write(rotamers) diff --git a/tests/test_Hsp90.py b/tests/test_Hsp90.py index d93c630..0f7739f 100644 --- a/tests/test_Hsp90.py +++ b/tests/test_Hsp90.py @@ -21,7 +21,8 @@ def test_Hsp90_R0_calculation(): electrostatic=True, libname_1='AlexaFluor 594 C1R cutoff30', libname_2='AlexaFluor 568 C1R cutoff30', - output_prefix='tests/test_systems/Hsp90/output/E30') + output_prefix='tests/test_systems/Hsp90/output/E30', + verbose=True) # Run FRETpredict calculations FRET.run() @@ -43,7 +44,8 @@ def test_Hsp90_fixed_R0(): fixed_R0=True, r0=5.5, electrostatic=True, libname_1='AlexaFluor 594 C1R cutoff30', libname_2='AlexaFluor 568 C1R cutoff30', - output_prefix='tests/test_systems/Hsp90/output/E30_fixedR0') + output_prefix='tests/test_systems/Hsp90/output/E30_fixedR0', + verbose=True) # Run FRETpredict calculations FRET_fixedR0.run() @@ -53,7 +55,3 @@ def test_Hsp90_fixed_R0(): assert np.abs(pd.read_pickle('tests/test_systems/Hsp90/output/E30_fixedR0-data-452-637.pkl')['Estatic'] - 0.538) < 1e-3, \ "Could not read FRET data from file (fixed R0)" - - - -