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
