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)