def test_noetools(self):
"""Self test for NMR.NOEtools.
Calculate and compare crosspeak peaklist files
Adapted from Doc/examples/nmr/simplepredict.py by Robert Bussell, Jr.
"""
self.xpk_i_file = os.path.join("NMR", "noed.xpk")
# out_example.xpk is created by running Doc/examples/nmr/simplepredict.py
# with noed.xpk as an input file.
self.xpk_expected = os.path.join("NMR", "out_example.xpk")
self.f_number, self.f_predicted = tempfile.mkstemp()
os.close(self.f_number)
# Calculate crosspeak from a peaklist input file
# and save to a temporal file for comparison.
try:
self.peaklist = xpktools.Peaklist(self.xpk_i_file)
self.res_dict = self.peaklist.residue_dict("H1")
max_res = self.res_dict["maxres"]
min_res = self.res_dict["minres"]
self.peaklist.write_header(self.f_predicted)
inc = 1 # The NOE increment (n where i->i+n and i->i-n are noes)
count = 0 # A counter that number the output data lines in order
res = min_res # minimum residue number in the set
out_list = [] # Holds the output data
while res <= max_res:
noe1 = NOEtools.predictNOE(self.peaklist, "15N2", "H1", res,
res + inc)
noe2 = NOEtools.predictNOE(self.peaklist, "15N2", "H1", res,
res - inc)
if noe1 != "":
noe1 = noe1 + "\012"
noe1 = xpktools.replace_entry(noe1, 1, count)
out_list.append(noe1)
count += 1
if noe2 != "":
noe2 = noe2 + "\012"
noe2 = xpktools.replace_entry(noe2, 1, count)
out_list.append(noe2)
count += 1
res += 1
# Open the output file and write the data
with open(self.f_predicted, "a") as outfile:
outfile.writelines(
out_list) # Write the output lines to the file
# Compare the content of the predicted output file with expected file
pre_content = open(self.f_predicted).read()
exp_content = open(self.xpk_expected).read()
self.assertEqual(pre_content, exp_content)
finally:
os.remove(self.f_predicted)
def test_xpktools(self):
"""Self test for NMR.xpktools."""
self.xpk_file = "NMR/noed.xpk"
self.peaklist = xpktools.Peaklist(self.xpk_file)
# Peaklist attributes checks
self.assertEqual(self.peaklist.firstline, "label dataset sw sf ")
self.assertEqual(self.peaklist.axislabels, "H1 15N2 N15 ")
self.assertEqual(self.peaklist.dataset, "test.nv")
self.assertEqual(self.peaklist.sw, "{1571.86 } {1460.01 } {1460.00 }")
self.assertEqual(self.peaklist.sf,
"{599.8230 } { 60.7860 } { 60.7860 }")
self.assertEqual(
self.peaklist.datalabels,
" H1.L H1.P H1.W H1.B H1.E "
"H1.J 15N2.L 15N2.P 15N2.W 15N2.B "
"15N2.E 15N2.J N15.L N15.P N15.W "
"N15.B N15.E N15.J vol int stat ",
)
# Peaklist data check
self.assertEqual(len(self.peaklist.data), 8)
self.assertEqual(
self.peaklist.data[0],
"0 3.hn 8.853 0.021 0.010 ++ "
"0.000 3.n 120.104 0.344 0.010 PP"
" 0.000 3.n 120.117 0.344 0.010 "
"PP 0.000 1.18200 1.18200 0",
)
self.assertEqual(
self.peaklist.data[7],
"8 10.hn 7.663 0.021 0.010 ++ "
"0.000 10.n 118.341 0.324 0.010 "
"+E 0.000 10.n 118.476 0.324 "
"0.010 +E 0.000 0.49840 0.49840 0",
)
# Peaklist residue dict check
self.assertEqual(len(self.peaklist.residue_dict("H1")["10"]), 1)
self.assertEqual(
self.peaklist.residue_dict("H1")["10"][0],
"8 10.hn 7.663 0.021"
" 0.010 ++ 0.000 "
"10.n 118.341 0.324 "
"0.010 +E 0.000 10.n"
" 118.476 0.324 0.010"
" +E 0.000 0.49840 "
"0.49840 0",
)
# * * * * * * * * * * MAIN * * * * * * * * * * # ***** INITS ***** inc = 1 # The NOE increment (n where i->i+n and i->i-n are noes) infn = "./noed.xpk" # Input peaklist outfn = "./out_example.xpk" # Output peaklist detectatom = "H1" # Directly detected atom relayatom = "N15" # J-coupling from here to detected atom fromatom = "15N2" # The other labelled nucleus # First the peaklist is read into a data class from xpktools # that contains methods for easily extracting information from # the peaklist file peaklist = xpktools.Peaklist(infn) # infn is the name of the xpk file # The class attribute residue_dict allows the data lines # to be separated from the header and returned here to # the dictionary <dict> as a list indexed by the assignment # of any of the nuclei in the file -- here, the detected atom # is used dict = peaklist.residue_dict(detectatom) # As well as the data, the dictionary contains two other entries, # corresponding to the maximum and minimum residues indexed MAXRES = dict["maxres"] MINRES = dict["minres"]
