def exportShifts2Sparky(molecule, fileName=None, onlyAssigned=1): """Export shifts to sparky format """ if not molecule: return None #end if if not fileName: fileName = molecule.name + '.sparky' #end if f = open(fileName, 'w') count = 0 for ac in allAtoms(molecule): # shift = ac.resonances().value assigned = ac.isAssigned(resonanceListIdx=RESONANCE_LIST_IDX_ANY) if (onlyAssigned and assigned) or (not onlyAssigned): fprintf(f, '%-5s %-5s %-5s %10.3f %10.3f %7d\n', ac._parent.shortName, ac.translate(SPARKY), ac.db.spinType, ac.resonances().value, ac.resonances().error, 1) count += 1 #end if #end for f.close() nTmessage('==> exportShifts2Sparky: %-4d shifts written to "%s"', count, fileName)
def exportShifts2Sparky( molecule, fileName=None, onlyAssigned=1) : """Export shifts to sparky format """ if not molecule: return None #end if if not fileName: fileName = molecule.name + '.sparky' #end if f = open( fileName, 'w' ) count = 0 for ac in allAtoms( molecule ): # shift = ac.resonances().value assigned = ac.isAssigned(resonanceListIdx=RESONANCE_LIST_IDX_ANY) if (onlyAssigned and assigned) or (not onlyAssigned): fprintf( f,'%-5s %-5s %-5s %10.3f %10.3f %7d\n', ac._parent.shortName, ac.translate(SPARKY), ac.db.spinType, ac.resonances().value, ac.resonances().error, 1 ) count += 1 #end if #end for f.close() nTmessage('==> exportShifts2Sparky: %-4d shifts written to "%s"', count, fileName)
def restoreCoordinates( molecule, fileName, append = True ): """Restore coordinates from fileName Optionally append to existing settings Return self or None on error """ if not os.path.exists( fileName ): io.error('restoreCoordinates: file "{0}" not found\n', fileName ) return None #end if if not append: for atm in molecule.allAtoms(): atm.coordinates = ntu.NTlist() #end for #end if #execfile(fileName); # 25 Sep 2007: Explicit coding, less memory, better: file = open(fileName, 'r') for line in file: exec(line) #end for file.close() #nTdebug('Molecule.restoreCoordinates: %s (%d)', fileName, self.modelCount) return molecule #end def