def mismatches(self, r2ns):
mismatches = 0
for r, (num, sym) in r2ns.items():
atom_name = r.atom.name
from_sym = r.group.symbol
from_stats = shiftstats_ncIDP.atom_statistics(r.group.number,from_sym, atom_name, self.RC_prediction)
if from_stats != None:
stats = shiftstats_ncIDP.atom_statistics(num, sym, atom_name, self.RC_prediction)
if stats == None:
mismatches = mismatches + 1
return mismatches
def deviation_text(self, resonance, shift):
# Added by kT on 30th Nov 2010 follwing the suggestions by Tom Goddard
# from our e-mail correspondence (16th Sep 2010)
asys = self.assignments.assignment_system
self.RC_prediction = shiftstats_ncIDP.sequence_resonance_statistics(asys.sequence)
# The end of the addition
stats = shiftstats_ncIDP.atom_statistics(resonance.number, resonance.symbol, resonance.atom_name, self.RC_prediction )
if stats == None or stats.shift_deviation == 0:
return ''
dev = (shift - stats.average_shift) / stats.shift_deviation
return '(%+.3f SD)' % dev
def mean_deviation(self, r2ns):
total_dev = 0
dev_count = 0
for r, (num, sym) in r2ns.items():
stats = shiftstats_ncIDP.atom_statistics(num,sym, r.atom.name, self.RC_prediction)
if stats and stats.shift_deviation != 0:
dev = abs(r.frequency - stats.average_shift) / stats.shift_deviation
total_dev = total_dev + dev
dev_count = dev_count + 1
if dev_count == 0:
return None
return total_dev / dev_count
def shifts_cb(self):
if self.read_range():
self.offset_list.clear()
heading = 'Group Atom Shift Expected Dev Peaks'
self.offset_list.heading['text'] = heading
def nsa_value(r):
return (r.group.number, r.group.symbol, r.atom.name)
# here we get the resonance list
reslist = pyutil.sort_by_function_value(self.resonances, nsa_value)
for r in reslist:
stats = shiftstats_ncIDP.atom_statistics(r.group.number,r.group.symbol, r.atom.name, self.RC_prediction)
if stats:
dev = abs(r.frequency - stats.average_shift) / stats.shift_deviation
expected = '%6.4g %+6.1f' % (stats.average_shift, dev)
else:
expected = ''
line = '%5s %5s %6.4g %14s %4d' % (r.group.name, r.atom.name,
r.frequency, expected, r.peak_count)
self.offset_list.append(line, r)
