if t2RelaxTableTags.has_key(tagName): if t2RelaxTableTags[tagName][i] != None: setattr(self, attrName, t2RelaxTableTags[tagName][i]) else: setattr(self, attrName, default) # For completeness... (self.seqCode, self.seqInsertCode) = getSeqAndInsertCode(self.seqCode) ################### # Main of program # ################### if __name__ == "__main__": files = ['/homes/penkett/project/nmrstar/files/bmr15230_3_pub.str'] for file in files: #file = os.path.join(getTopDirectory(), file) nmrStarFile = NmrStarFile(file, version='3.1') nmrStarFile.read(verbose=1) for t2RelaxFile in nmrStarFile.t2RelaxFiles: for t2Relax in t2RelaxFile.t2RelaxValues: print t2Relax.Id, t2Relax.seqCode, t2Relax.resLabel, t2Relax.atomName, t2Relax.value, t2Relax.valueError, t2Relax.rexValue, t2Relax.rexValueError
#['../reference/ccpNmr/aartUtrecht/1byx/restraints.star','2.1.1'], #['../reference/ccpNmr/aartUtrecht/1bct/restraints.star','2.1.1'], #['../reference/ccpNmr/aartUtrecht/1d3z/restraints.star','2.1.1'], #['../reference/ccpNmr/aartUtrecht/1bct/restraints.star','2.1.1'], #['../reference/ccpNmr/aartUtrecht/1bsh/restraints.star','2.1.1'], #['../reference/ccpNmr/aartUtrecht/1fht/restraints.star','2.1.1'], #['../reference/ccpNmr/jurgenBmrb/1d8b/restraints.star','2.1.1'] #['../reference/ccpNmr/jurgenBmrb/1n8x/1n8x.str','3.0'] ['../reference/ccpNmr/jurgenBmrb/1ao9/1ao9.str', '3.0'] ] for (file, version) in files: file = os.path.join(getTopDirectory(), file) nmrStarFile = NmrStarFile(file, version=version) nmrStarFile.read(verbose=1) for constraintFile in nmrStarFile.constraintFiles: #print constraintFile.comments for constraint in constraintFile.constraints: print constraint.Id, constraint.name, constraint.lowerAngle, constraint.upperAngle if constraint.errors: print constraint.errors for item in constraint.nodes: mlist = [] for member in item.members: