def test_str_check_add_hydrogens(self): str_check_add_hydrogens(properties=self.properties, **self.paths) assert fx.not_empty(self.paths['output_structure_path']) assert fx.equal(self.paths['output_structure_path'], self.paths['reference_output_structure_path'])
def test_trjconv_str_singularity(self): gmx_trjconv_str(properties=self.properties, **self.paths) assert fx.not_empty(self.paths['output_str_path']) assert fx.equal(self.paths['output_str_path'], self.paths['ref_output_str_path'])
def test_grompp(self): returncode = grompp(properties=self.properties, **self.paths) assert fx.not_empty(self.paths['output_tpr_path']) assert gmx_check(self.paths['output_tpr_path'], self.paths['ref_output_tpr_path'], gmx=self.properties.get('gmx_path','gmx')) assert fx.exe_success(returncode)
def test_pls_components(self): pls_components(properties=self.properties, **self.paths) assert fx.not_empty(self.paths['output_results_path']) assert fx.equal(self.paths['output_results_path'], self.paths['ref_output_results_path']) assert fx.not_empty(self.paths['output_plot_path']) assert fx.equal(self.paths['output_plot_path'], self.paths['ref_output_plot_path'])
def test_box_residues(self): box_residues(properties=self.properties, **self.paths) assert fx.not_empty(self.paths['output_pdb_path']) assert fx.equal_txt(self.paths['output_pdb_path'], self.paths['ref_output_pdb_path'])
def test_memprotmd_sim(self): memprotmd_sim(properties=self.properties, **self.paths) assert fx.not_empty(self.paths['output_simulation'])
def test_launch(self): extract_model(properties=self.properties, **self.paths) assert fx.not_empty(self.paths['output_structure_path']) assert fx.equal(self.paths['output_structure_path'], self.paths['reference_output_structure_path'])
def test_cluster_singularity(self): gmx_energy(properties=self.properties, **self.paths) assert fx.not_empty(self.paths['output_xvg_path']) assert fx.equal(self.paths['output_xvg_path'], self.paths['ref_output_xvg_path'])
def test_editconf_docker(self): editconf(properties=self.properties, **self.paths) assert fx.not_empty(self.paths['output_gro_path']) assert fx.equal(self.paths['output_gro_path'], self.paths['ref_output_gro_path'])
def test_fpocket(self): fpocket(properties=self.properties, **self.paths) assert fx.not_empty(self.paths['output_pockets_zip']) #assert fx.equal(self.paths['output_pockets_zip'], self.paths['ref_output_pockets_zip']) assert fx.not_empty(self.paths['output_summary'])
def test_bfactor_experimental_singularity(self): cpptraj_bfactor(properties=self.properties, **self.paths) assert fx.not_empty(self.paths['output_cpptraj_path']) assert fx.equal(self.paths['output_cpptraj_path'], self.paths['ref_output_cpptraj_path'])
def test_bfactor_average_docker(self): cpptraj_bfactor(properties=self.properties, **self.paths) assert fx.not_empty(self.paths['output_cpptraj_path']) assert fx.equal(self.paths['output_cpptraj_path'], self.paths['ref_output_cpptraj_path'])
def test_rms_docker(self): gmx_rms(properties=self.properties, **self.paths) assert fx.not_empty(self.paths['output_xvg_path']) assert fx.equal(self.paths['output_xvg_path'], self.paths['ref_output_xvg_path'])
def test_make_ndx(self): returncode = MakeNdx(properties=self.properties, **self.paths).launch() assert fx.not_empty(self.paths['output_ndx_path']) assert fx.equal(self.paths['output_ndx_path'], self.paths['ref_output_ndx_path']) assert fx.exe_success(returncode)
def test_launch(self): fix_chirality(properties=self.properties, **self.paths) assert fx.not_empty(self.paths['output_pdb_path']) assert fx.equal(self.paths['output_pdb_path'], self.paths['reference_output_pdb_path'])