From 9c5da6d55bf6f520954e9d3d13ad22c9a4581ae0 Mon Sep 17 00:00:00 2001 From: Josh Horton Date: Thu, 12 Dec 2024 11:51:11 +0000 Subject: [PATCH] fix tyk2 example test --- openfecli/tests/test_rbfe_tutorial.py | 15 +++++++++------ 1 file changed, 9 insertions(+), 6 deletions(-) diff --git a/openfecli/tests/test_rbfe_tutorial.py b/openfecli/tests/test_rbfe_tutorial.py index 7be44e5d2..2d0d9439e 100644 --- a/openfecli/tests/test_rbfe_tutorial.py +++ b/openfecli/tests/test_rbfe_tutorial.py @@ -4,6 +4,7 @@ - runs plan_rbfe_network with tyk2 inputs and checks the network created - mocks the calculations and performs gathers on the mocked outputs """ +import os import pytest from importlib import resources @@ -43,12 +44,12 @@ def expected_transformations(): 'easy_rbfe_lig_ejm_42_complex_lig_ejm_50_complex.json', 'easy_rbfe_lig_ejm_42_solvent_lig_ejm_43_solvent.json', 'easy_rbfe_lig_ejm_42_solvent_lig_ejm_50_solvent.json', - 'easy_rbfe_lig_ejm_46_complex_lig_jmc_27_complex.json', - 'easy_rbfe_lig_ejm_46_solvent_lig_jmc_27_solvent.json', + 'easy_rbfe_lig_ejm_46_solvent_lig_jmc_23_solvent.json', + 'easy_rbfe_lig_ejm_46_complex_lig_jmc_23_complex.json', 'easy_rbfe_lig_jmc_23_complex_lig_jmc_27_complex.json', 'easy_rbfe_lig_jmc_23_solvent_lig_jmc_27_solvent.json', - 'easy_rbfe_lig_jmc_27_complex_lig_jmc_28_complex.json', - 'easy_rbfe_lig_jmc_27_solvent_lig_jmc_28_solvent.json'] + 'easy_rbfe_lig_jmc_23_solvent_lig_jmc_28_solvent.json', + 'easy_rbfe_lig_jmc_23_complex_lig_jmc_28_complex.json'] def test_plan_tyk2(tyk2_ligands, tyk2_protein, expected_transformations): @@ -64,6 +65,8 @@ def test_plan_tyk2(tyk2_ligands, tyk2_protein, expected_transformations): for f in expected_transformations: assert path.exists( path.join('alchemicalNetwork/transformations', f)) + # make sure these are the only transforms + assert len(os.listdir("alchemicalNetwork/transformations")) == len(expected_transformations) @pytest.fixture @@ -94,9 +97,9 @@ def ref_gather(): lig_ejm_31\tlig_ejm_50\t0.0\t0.0 lig_ejm_42\tlig_ejm_43\t0.0\t0.0 lig_ejm_42\tlig_ejm_50\t0.0\t0.0 -lig_ejm_46\tlig_jmc_27\t0.0\t0.0 +lig_ejm_46\tlig_jmc_23\t0.0\t0.0 lig_jmc_23\tlig_jmc_27\t0.0\t0.0 -lig_jmc_27\tlig_jmc_28\t0.0\t0.0 +lig_jmc_23\tlig_jmc_28\t0.0\t0.0 """