src/py/aria/exportToCcpn.py | 24 +++++++++++------------- src/py/aria/importFromCcpn.py | 25 +++++++------------------ 2 files changed, 18 insertions(+), 31 deletions(-) diff --git a/src/py/aria/exportToCcpn.py b/src/py/aria/exportToCcpn.py index c742a88..aae7b7d 100644 --- a/src/py/aria/exportToCcpn.py +++ b/src/py/aria/exportToCcpn.py @@ -1,5 +1,5 @@ from ccpnmr.analysis.core.ConstraintBasic import makeNmrConstraintStore, makeStructureGeneration, getFixedResonance -from ccpnmr.analysis.core.ExperimentBasic import getOnebondDataDims +from ccpnmr.analysis.core.ExperimentBasic import getOnebondDataDims, getThroughSpaceDataDims from ccpnmr.analysis.core.AssignmentBasic import assignAtomsToRes, assignResToDim from ccpnmr.analysis.core.PeakBasic import pickPeak, setManualPeakIntensity from ccpnmr.analysis.core.MoleculeBasic import DEFAULT_ISOTOPES @@ -791,12 +791,13 @@ def getPeakAssignmentsFromAria2(project, ariaRestraints, namesDict=None, ariaDims = ariaDimDict.get(spectrum) if not ariaDims: ariaDims = [] #[0,1,2] + throughSpaceDataDims = getThroughSpaceDataDims(spectrum) dataDims = spectrum.sortedDataDims() if len(dataDims) == 3: for dataDim in dataDims: expDimRef = dataDim.findFirstDataDimRef().expDimRef - if '1H' in expDimRef.isotopeCodes: # 0 or 2 + if dataDim in throughSpaceDataDims: # 0 or 2 if onebondDims.get(dataDim.dim): if ppmX1 is None: ariaDims.append(2) @@ -816,21 +817,18 @@ def getPeakAssignmentsFromAria2(project, ariaRestraints, namesDict=None, ariaDims.append(1) else: - transfer = spectrum.experiment.findFirstExpTransfer(transferType='through-space') or \ - spectrum.experiment.findFirstExpTransfer(transferType='NOESY') + i = 0 for dataDim in dataDims: - expDimRefs = [dataDimRef.expDimRef for dataDimRef in dataDim.dataDimRefs] - i = 0 - for expDimRef in transfer.sortedExpDimRefs(): - if expDimRef in expDimRefs: - ariaDims.append(i) - boundDim = onebondDims.get(dataDim.dim) - if boundDim: - ariaDims.append(i+1) - + if dataDim in throughSpaceDataDims: + ariaDims.append(i) + boundDim = onebondDims.get(dataDim.dim) + if boundDim: + ariaDims.append(i+1) + i += 2 + ariaDimDict[spectrum] = ariaDims if namesDict: diff --git a/src/py/aria/importFromCcpn.py b/src/py/aria/importFromCcpn.py index a65ae3e..91ad123 100644 --- a/src/py/aria/importFromCcpn.py +++ b/src/py/aria/importFromCcpn.py @@ -196,19 +196,10 @@ def getNoesyPeakLists(project, molSystem=None): for spectrum in experiment.dataSources: if (spectrum.dataType == 'processed') and (spectrum.numDim > 1): - - isotopes = [] - for dataDim in spectrum.dataDims: - for expDimRef in dataDim.expDim.expDimRefs: - if expDimRef.measurementType in ('shift','Shift'): - isotope = ','.join(expDimRef.isotopeCodes) - isotopes.append(isotope) - break - - if isotopes.count('1H') > 1: - for peakList in spectrum.peakLists: - if peakList.findFirstPeak(): - peakLists.append(peakList) + for peakList in spectrum.sortedPeakLists(): + if excludeSimulated and peakList.isSimulated: + continue + peakLists.append(peakList) return peakLists @@ -952,8 +943,6 @@ def makeAriaSpectrum(peakList, ariaMolecule, filterRejected=True): expDimRefDict = {} for expDimRef in transfer.sortedExpDimRefs(): - if expDimRef.isotopeCodes != ('1H',): - raise Exception('Not an H-H experiment') onebondTransfer = expDimRef.findFirstExpTransfer(transferType='onebond') @@ -1095,7 +1084,7 @@ def getAriaAtomsFromResonance(resonance, ariaMolecule, cache={}): # TJS modify to return just a list of atoms, rather than a list of list ariaAtoms = [] - for atom in atomSet.sortedAtoms(): + for atom in atomSet.atoms: ariaAtom = ariaResidue.atoms.get(atom.name) if not ariaAtom: messager.warning('Could not find ARIA Atom for CCPN atom %d%s %s' % (residue.seqCode,residue.ccpCode, atom.name)) @@ -1256,9 +1245,9 @@ def getAriaDistanceRestraintsList(constraint_list, constraint_type, aria_mol): restraint.setWeight(weight) - for constrItem in distConstr.sortedItems(): + for constrItem in distConstr.items: - reso1, reso2 = constrItem.sortedResonances() + reso1, reso2 = constrItem.resonances # TJS fix for mapping prochirals # always use real resonnances where possible