def exercise () : tst_build_alt_confs.prepare_inputs("tst_partial_omit_map") args = [ "tst_partial_omit_map_start.pdb", "tst_partial_omit_map.mtz", "remove_waters=False", "occ=0.6", "nproc=1", "ccp4_map=partial_omit_map.ccp4", ] partial_omit_map.run(args=args, out=null_out())
def exercise(): tst_build_alt_confs.prepare_inputs("tst_partial_omit_map") args = [ "tst_partial_omit_map_start.pdb", "tst_partial_omit_map.mtz", "remove_waters=False", "occ=0.6", "nproc=1", "ccp4_map=partial_omit_map.ccp4", ] partial_omit_map.run(args=args, out=null_out())
def exercise () : tst_build_alt_confs.prepare_inputs(prefix="tst_anneal_real_space") args = [ "tst_anneal_real_space_start.pdb", "tst_anneal_real_space.mtz", "selection=\"chain A and resseq 2:4\"", "output.file_name=tst_anneal_real_space_out.pdb", "map_file_name=tst_anneal_real_space_maps.mtz", "include_starting_model=False", ] print args rmsd = anneal_real_space.run(args=args, out=null_out()) assert os.path.isfile("tst_anneal_real_space_out.pdb") print rmsd assert (rmsd > 0) and (rmsd < 2)
def exercise () : tst_build_alt_confs.prepare_inputs(prefix="tst_generate_disorder") args = [ "tst_generate_disorder_start.pdb", "tst_generate_disorder.mtz", "selection=\"chain A and resseq 2:4\"", "output.file_name=tst_generate_disorder_out.pdb", "map_file_name=tst_generate_disorder_maps.mtz", "include_starting_model=False", "random_seed=12345", ] rmsds = generate_disorder.run(args=args, out=null_out()) assert os.path.isfile("tst_generate_disorder_out.pdb") # TODO rmsd ~= 1.173 on my Mac, which means it's finding the second # conforamtion - need to check other systems and lock this in print rmsds[0] assert (rmsds[0] > 0) and (rmsds[0] < 2)