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Dave Goodwin
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9bb4295a5c
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1 changed files with 117 additions and 117 deletions
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@ -1654,139 +1654,139 @@ class edge(phase):
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return (1, -1)
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class binary_salt_parameters:
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def __init__(self,
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cation = "",
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anion = "",
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beta0 = None,
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beta1 = None,
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beta2 = None,
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Cphi = None,
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Alpha1 = -1.0):
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self._cation = cation
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self._anion = anion
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self._beta0 = beta0
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self._beta1 = beta1
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self._Cphi = Cphi
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self._Alpha1 = Alpha1
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## class binary_salt_parameters:
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## def __init__(self,
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## cation = "",
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## anion = "",
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## beta0 = None,
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## beta1 = None,
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## beta2 = None,
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## Cphi = None,
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## Alpha1 = -1.0):
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## self._cation = cation
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## self._anion = anion
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## self._beta0 = beta0
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## self._beta1 = beta1
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## self._Cphi = Cphi
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## self._Alpha1 = Alpha1
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def build(self, a):
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s = a.addChild("binarySaltParameters")
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s["cation"] = self._cation
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s["anion"] = self._anion
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s.addChild("beta0", self._beta0)
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s.addChild("beta1", self._beta1)
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s.addChild("beta2", self._beta2)
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s.addChild("Cphi", self._Cphi)
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s.addChild("Alpha1", self._Alpha1)
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## def build(self, a):
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## s = a.addChild("binarySaltParameters")
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## s["cation"] = self._cation
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## s["anion"] = self._anion
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## s.addChild("beta0", self._beta0)
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## s.addChild("beta1", self._beta1)
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## s.addChild("beta2", self._beta2)
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## s.addChild("Cphi", self._Cphi)
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## s.addChild("Alpha1", self._Alpha1)
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class theta_anion:
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def __init__(self,
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anions = None,
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theta = 0.0):
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self._anions = anions
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self._theta = theta
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## class theta_anion:
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## def __init__(self,
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## anions = None,
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## theta = 0.0):
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## self._anions = anions
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## self._theta = theta
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def build(self, a):
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s = a.addChild("thetaAnion")
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s["anion1"] = self._anions[0]
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s["anion2"] = self._anions[1]
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s.addChild("Theta", self._theta)
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## def build(self, a):
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## s = a.addChild("thetaAnion")
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## s["anion1"] = self._anions[0]
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## s["anion2"] = self._anions[1]
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## s.addChild("Theta", self._theta)
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class psi_common_cation:
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def __init__(self,
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anions = None,
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cation = '',
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theta = 0.0,
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psi = 0.0):
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self._anions = anions
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self._cation = cation
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self._theta = theta
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self._psi = psi
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## class psi_common_cation:
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## def __init__(self,
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## anions = None,
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## cation = '',
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## theta = 0.0,
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## psi = 0.0):
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## self._anions = anions
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## self._cation = cation
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## self._theta = theta
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## self._psi = psi
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def build(self, a):
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s = a.addChild("psiCommonCation")
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s["anion1"] = self._anions[0]
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s["anion2"] = self._anions[1]
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s["cation"] = self._cation
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s.addChild("Theta", self._theta)
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s.addChild("Psi", self._psi)
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## def build(self, a):
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## s = a.addChild("psiCommonCation")
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## s["anion1"] = self._anions[0]
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## s["anion2"] = self._anions[1]
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## s["cation"] = self._cation
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## s.addChild("Theta", self._theta)
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## s.addChild("Psi", self._psi)
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class psi_common_anion:
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def __init__(self,
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anion = '',
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cations = None,
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theta = 0.0,
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psi = 0.0):
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self._anion = anion
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self._cations = cations
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self._theta = theta
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self._psi = psi
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## class psi_common_anion:
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## def __init__(self,
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## anion = '',
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## cations = None,
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## theta = 0.0,
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## psi = 0.0):
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## self._anion = anion
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## self._cations = cations
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## self._theta = theta
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## self._psi = psi
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def build(self, a):
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s = a.addChild("psiCommonAnion")
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s["anion1"] = self._cations[0]
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s["anion2"] = self._cations[1]
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s["cation"] = self._anion
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s.addChild("Theta", self._theta)
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s.addChild("Psi", self._psi)
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## def build(self, a):
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## s = a.addChild("psiCommonAnion")
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## s["anion1"] = self._cations[0]
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## s["anion2"] = self._cations[1]
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## s["cation"] = self._anion
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## s.addChild("Theta", self._theta)
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## s.addChild("Psi", self._psi)
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class theta_cation:
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def __init__(self,
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cations = None,
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theta = 0.0):
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self._cations = cations
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self._theta = theta
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## class theta_cation:
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## def __init__(self,
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## cations = None,
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## theta = 0.0):
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## self._cations = cations
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## self._theta = theta
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def build(self, a):
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s = a.addChild("thetaCation")
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s["cation1"] = self._anions[0]
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s["cation2"] = self._anions[1]
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s.addChild("Theta", self._theta)
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## def build(self, a):
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## s = a.addChild("thetaCation")
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## s["cation1"] = self._anions[0]
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## s["cation2"] = self._anions[1]
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## s.addChild("Theta", self._theta)
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class pitzer:
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def __init__(self,
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temp_model = "",
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A_Debye = "",
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default_ionic_radius = -1.0,
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## class pitzer:
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## def __init__(self,
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## temp_model = "",
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## A_Debye = "",
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## default_ionic_radius = -1.0,
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class electrolyte(phase):
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"""An electrolye solution obeying the HMW model."""
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def __init__(self,
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name = '',
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elements = '',
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species = '',
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transport = 'None',
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initial_state = None,
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solvent = '',
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standard_concentration = '',
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activity_coefficients = None,
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options = []):
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## class electrolyte(phase):
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## """An electrolye solution obeying the HMW model."""
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## def __init__(self,
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## name = '',
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## elements = '',
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## species = '',
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## transport = 'None',
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## initial_state = None,
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## solvent = '',
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## standard_concentration = '',
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## activity_coefficients = None,
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## options = []):
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phase.__init__(self, name, 3, elements, species, 'none',
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initial_state, options)
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self._pure = 0
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self._solvent = solvent
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self._stdconc = standard_concentration
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## phase.__init__(self, name, 3, elements, species, 'none',
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## initial_state, options)
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## self._pure = 0
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## self._solvent = solvent
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## self._stdconc = standard_concentration
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def conc_dim(self):
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return (1,-3)
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## def conc_dim(self):
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## return (1,-3)
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def build(self, p):
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ph = phase.build(self, p)
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e = ph.addChild("thermo")
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sc = e.addChild("standardConc")
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sc['model'] = self._stdconc
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e['model'] = 'HMW'
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e.addChild("activity_coefficients")
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## def build(self, p):
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## ph = phase.build(self, p)
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## e = ph.addChild("thermo")
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## sc = e.addChild("standardConc")
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## sc['model'] = self._stdconc
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## e['model'] = 'HMW'
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## e.addChild("activity_coefficients")
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addFloat(e, 'density', self._dens, defunits = _umass+'/'+_ulen+'3')
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if self._tr:
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t = ph.addChild('transport')
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t['model'] = self._tr
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k = ph.addChild("kinetics")
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k['model'] = 'none'
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## addFloat(e, 'density', self._dens, defunits = _umass+'/'+_ulen+'3')
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## if self._tr:
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## t = ph.addChild('transport')
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## t['model'] = self._tr
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## k = ph.addChild("kinetics")
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## k['model'] = 'none'
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#-------------------------------------------------------------------
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