def commitAssignments(self):
merge = showYesNo('Query', 'Merge with any existing spin systems?',
self)
for spinSystem in self.spinSystemMatrix.currentObjects:
if not spinSystem.residue:
residue, p = self.getProbableResidue(spinSystem)
assignSpinSystemResidue(spinSystem, residue, warnMerge=merge)
def assign(self):
for spinSystem in self.scrolledMatrix.objectList:
if spinSystem.sstSelected == 'Yes':
if (len(spinSystem.sstTypes) == 1) and (spinSystem.ssScore > self.threshold):
ccpCode = spinSystem.sstTypes[0]
if spinSystem.residue and (spinSystem.residue.ccpCode != ccpCode):
assignSpinSystemResidue(spinSystem,residue=None)
if spinSystem.ccpCode != ccpCode:
assignSpinSystemType(spinSystem,ccpCode,'protein')
self.updateSpinSystems()
def deassignType(self):
if self.spinSystem:
residue = self.spinSystem.residue
if residue:
resText = '%d%s' % (residue.seqCode, residue.ccpCode)
msg = 'Spin system assigned to %s. Continue and deassign residue?'
if showOkCancel('Warning', msg % resText, parent=self):
assignSpinSystemResidue(self.spinSystem, None)
assignSpinSystemType(self.spinSystem, None)
else:
assignSpinSystemType(self.spinSystem,None)
def assign(self):
if self.spinSystem and self.ccpCode:
if self.spinSystem.residue and (self.spinSystem.residue.ccpCode != self.ccpCode):
resText = '%d%s' % (self.spinSystem.residue.seqCode, self.spinSystem.residue.ccpCode)
msg = 'Spin system is already assigned to %s. Continue?'
if showOkCancel('Warning', msg % resText, parent=self):
assignSpinSystemResidue(self.spinSystem,residue=None)
else:
return
if self.spinSystem.ccpCode != self.ccpCode:
assignSpinSystemType(self.spinSystem,self.ccpCode,'protein')
self.update()
def assignSpinSystems(self):
if self.assignment and self.scores:
if showWarning('Query','Are you sure?'):
threshold = self.thresholdEntry.get() or -4.0
i = 0
for residue in self.assignment.keys():
if self.scores[residue] > threshold:
spinSystem = self.assignment[residue]
assignSpinSystemResidue(spinSystem,residue=None)
for residue in self.assignment.keys():
if self.scores[residue] > threshold:
i += 1
spinSystem = self.assignment[residue]
assignSpinSystemResidue(spinSystem,residue=residue)
showWarning('Done','%d residues assigned' % i)
def assignSpinSystems(assignment):
for spinSystem in assignment.keys():
residue = assignment[spinSystem]
assignSpinSystemResidue(spinSystem, residue, warnMerge=1)