from IsoShape import IsoShape
class MonoisotopicElementMass(dict):
def __init__(self):
elts = ElementTable()
for e in elts.values():
self[e.symbol] = e.mono
class AverageElementMass(dict):
def __init__(self):
elts = ElementTable()
for e in elts.values():
self[e.symbol] = e.ave
class ElementIsotopes(dict):
def __init__(self):
elts = ElementTable()
for e in elts.values():
self[e.symbol] = e.isotopes
def cluster(self,comp,maxpos=5):
sh = IsoShape(self,comp,maxpos)
return sh.clusterIntensities()
if __name__ == '__main__':
import sys
from CompositionTable import Composition
mt = MonoisotopicElementMass()
comp = Composition()
comp.parse(" ".join(sys.argv[1:]))
print comp.mass(mt)
from . IsoShape import IsoShape
class MonoisotopicElementMass(dict):
def __init__(self):
elts = ElementTable()
for e in elts.values():
self[e.symbol] = e.mono
class AverageElementMass(dict):
def __init__(self):
elts = ElementTable()
for e in elts.values():
self[e.symbol] = e.ave
class ElementIsotopes(dict):
def __init__(self):
elts = ElementTable()
for e in elts.values():
self[e.symbol] = e.isotopes
def cluster(self,comp,maxpos=5):
sh = IsoShape(self,comp,maxpos)
return sh.clusterIntensities()
if __name__ == '__main__':
import sys
from CompositionTable import Composition
mt = MonoisotopicElementMass()
comp = Composition()
comp.parse(" ".join(sys.argv[1:]))
print(comp.mass(mt))