00001
00002 from ScrumPy.Util import Set
00003
00004 import MolWts
00005
00006 reload(MolWts)
00007
00008
00009 class Composition(dict):
00010
00011 def __init__(self, ammount, components={}):
00012
00013 self.ammount = float(ammount)
00014 self.update(components)
00015
00016
00017 def __float__(self):
00018
00019 return self.ammount
00020
00021 def Copy(self):
00022
00023 components = {}
00024 for k in self.keys():
00025 if hasattr(self[k], "Copy"):
00026 components[k] = self[k].Copy()
00027 else:
00028 components[k] = self[k]
00029
00030 return Composition(self.ammount, components)
00031
00032
00033 def AmmountOf(self, i):
00034
00035 rv = 0.0
00036
00037 if self.has_key(i):
00038 rv = float(self) * float(self[i])
00039
00040 else:
00041 for k in self:
00042 rec = self[k]
00043 if hasattr(rec, "AmmountOf"):
00044 rv += float(self) * rec.AmmountOf(i)
00045
00046 return rv
00047
00048
00049 def MolsOf(self,i):
00050
00051 return self.AmmountOf(i) / MolWts.MolWt(i)
00052
00053
00054 def GetLeaves(self):
00055
00056 rv = []
00057
00058 for k in self:
00059 if hasattr(self[k], "GetLeaves"):
00060 rv.extend(self[k].GetLeaves())
00061 else:
00062 rv.append(k)
00063 return rv
00064
00065
00066
00067
00068
00069
00070
00071
00072
00073 def WhatExports(m, compound):
00074
00075 for reac in m.sm.InvolvedWith(compound).keys():
00076 if "_tx" in reac and len(Set.Intersect(m.sm.Externs, m.smexterns.InvolvedWith(reac).keys())) != 0:
00077 return reac
