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This commit is contained in:
Dave Goodwin 2004-07-23 00:15:14 +00:00
parent 89e4751823
commit 6d145604db
17 changed files with 464 additions and 48 deletions
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2
Cantera/matlab/setup_matlab.py.in
View file

@ -2,7 +2,7 @@
import sys
bindir = '@ct_bindir@'
libdir = '-L @buildlib@ @LOCAL_LIB_DIRS@'
libdir = '-L@buildlib@ @LOCAL_LIB_DIRS@'
incdir = '@buildinc@'
libs = '-lclib @LOCAL_LIBS@ @LIBS@ @FLIBS@'

17
Cantera/matlab/setup_winmatlab.py
View file

@ -1,13 +1,19 @@
import sys
bindir = '/usr/local/bin'
bindir = '/Applications/Cantera/bin'
libdir = '/Users/dgg/dv/sf/cantera/build/lib/powerpc-apple-darwin7.4.0'
incdir = '/Users/dgg/dv/sf/cantera/build/include'
dflibdir = ''
bllibstr = "-llapack -lf77blas -lcblas -latlas"
bllibs = bllibstr.replace('-l',' ')
bllist = bllibs.split()
bldir = "/usr/lib/atlas"
libs = ['clib', 'oneD', 'zeroD', 'transport', 'cantera', 'recipes',
'cvode', 'ctlapack', 'ctmath', 'ctblas', 'tpx']
'cvode', 'ctmath', 'tpx']
f = open('setup.m','w')
f.write('cd cantera\nbuild_cantera\nexit\n')
@ -32,6 +38,13 @@ fb.write(s)
fb.write(' "'+dflibdir+'/dformd.lib" ...\n')
fb.write(' "'+dflibdir+'/dfconsol.lib" ...\n')
fb.write(' "'+dflibdir+'/dfport.lib" \n')
if bllist:
s = ''
for lib in bllist:
s += ' '+bldir+'/'+lib+'.lib ...\n'
fb.write(s)
fb.close()
fp = open('cantera/ctbin.m','w')

36
Cantera/python/Cantera/OneD/BurnerFlame.py
View file

@ -5,6 +5,20 @@ class BurnerFlame(Stack):
"""A burner-stabilized flat flame."""
def __init__(self, gas = None, burner = None, outlet = None, grid = None):
"""
gas -- object to use to evaluate all gas properties and reaction
rates. Required
burner -- Inlet object representing the burner. Optional;
if not supplied, one will be created with name 'burner'
outlet -- Outlet object representing the outlet. Optional;
if not supplied, one will be created with name 'outlet'
grid -- array of initial grid points
A domain of type AxisymmetricFlow named 'flame' will be created to
represent the flame. The three domains comprising the stack
are stored as self.burner, self.flame, and self.outlet.
"""
if burner:
self.burner = burner
else:
@ -24,7 +38,12 @@ class BurnerFlame(Stack):
def init(self):
"""Set the initial guess for the solution."""
"""Set the initial guess for the solution. The adiabatic flame
temperature and equilibrium composition are computed for the
burner gas composition. The temperature profile rises linearly
in the first 20% of the flame to Tad, then is flat. The mass
fraction profiles are set similarly.
"""
self.getInitialSoln()
gas = self.gas
nsp = gas.nSpecies()
@ -51,21 +70,29 @@ class BurnerFlame(Stack):
def solve(self, loglevel = 1, refine_grid = 1):
"""Solve the flame. See Stack.solve"""
if not self._initialized: self.init()
Stack.solve(self, loglevel = loglevel, refine_grid = refine_grid)
def setRefineCriteria(self, ratio = 10.0, slope = 0.8,
curve = 0.8, prune = 0.0):
"""See Stack.setRefineCriteria"""
Stack.setRefineCriteria(self, domain = self.flame,
ratio = ratio, slope = slope, curve = curve,
prune = prune)
def setProfile(self, component, locs, vals):
"""Set a profile in the flame"""
self._initialized = 1
Stack.setProfile(self, self.flame, component, locs, vals)
def set(self, tol = None, energy = '', tol_time = None):
"""Set parameters.
tol -- (rtol, atol) for steady-state
tol_time -- (rtol, atol) for time stepping
energy -- 'on' or 'off' to enable or disable the energy equation
"""
if tol:
self.flame.setTolerances(default = tol)
if tol_time:
@ -74,19 +101,26 @@ class BurnerFlame(Stack):
self.flame.set(energy = energy)
def T(self, point = -1):
"""Temperature profile or value at one point."""
return self.solution('T', point)
def u(self, point = -1):
"""Axial velocity profile or value at one point."""
return self.solution('u', point)
def V(self, point = -1):
"""Radial velocity profile or value at one point."""
return self.solution('V', point)
def solution(self, component = '', point = -1):
"""Solution component at one point, or full profile if no
point specified."""
if point >= 0: return self.value(self.flame, component, point)
else: return self.profile(self.flame, component)
def setGasState(self, j):
"""Set the state of the object representing the gas to the
current solution at grid point j."""
nsp = self.gas.nSpecies()
y = Numeric.zeros(nsp, 'd')
for n in range(nsp):

46
Cantera/python/Cantera/OneD/CounterFlame.py
View file

@ -28,10 +28,18 @@ def erf(x):
return 1.0 - erfc(x)
class CounterFlame(Stack):
"""A non-premixed counterflow flame."""
def __init__(self, gas = None, grid = None):
"""The domains are [
self.fuel_inlet -- class Inlet,
self.flame -- class AxisymmetricFlow,
self.oxidizer_inlet -- class Inlet
]
"""
self.fuel_inlet = Inlet('fuel inlet')
self.oxidizer_inlet = Inlet('oxidizer inlet')
self.gas = gas
@ -47,7 +55,10 @@ class CounterFlame(Stack):
def init(self, fuel = '', oxidizer = 'O2', stoich = -1.0):
"""Set the initial guess for the solution.
"""Set the initial guess for the solution. The fuel species
must be specified, and the oxidizer may be
>>> f.init(fuel = 'CH4')
The initial guess is generated by assuming infinitely-fast
chemistry."""
@ -141,21 +152,52 @@ class CounterFlame(Stack):
def solve(self, loglevel = 1, refine_grid = 1):
"""Solve the flame.
loglevel -- integer flag controlling the amount of
diagnostic output. Zero suppresses all output, and
5 produces very verbose output. Default: 1
refine_grid -- if non-zero, enable grid refinement."""
if not self._initialized: self.init()
Stack.solve(self, loglevel = loglevel, refine_grid = refine_grid)
def setRefineCriteria(self, ratio = 10.0, slope = 0.8, curve = 0.8,
prune = 0.0):
"""Set the criteria used to refine the flame.
ratio -- additional points will be added if the ratio of the spacing
on either side of a grid point exceeds this value
slope -- maximum difference in value between two adjacent points,
scaled by the maximum difference in the profile
(0.0 < slope < 1.0). Adds points in regions of high slope.
curve -- maximum difference in slope between two adjacent intervals,
scaled by the maximum difference in the profile
(0.0 < curve < 1.0). Adds points in regions of high
curvature.
prune -- if the slope or curve criteria are satisfied to the level of
'prune', the grid point is assumed not to be needed and is
removed. Set prune significantly smaller than
'slope' and 'curve'. Set to zero to disable pruning
the grid.
>>> f.setRefineCriteria(ratio = 5.0, slope = 0.2, curve = 0.3,
... prune = 0.03)
"""
Stack.setRefineCriteria(self, domain = self.flame,
ratio = ratio, slope = slope, curve = curve,
prune = prune)
def setProfile(self, component, locs, vals):
"""Set a profile in the flame"""
self._initialized = 1
Stack.setProfile(self, self.flame, component, locs, vals)
def set(self, tol = None, energy = '', tol_time = None):
"""Set parameters.
tol -- (rtol, atol) for steady-state
tol_time -- (rtol, atol) for time stepping
energy -- 'on' or 'off' to enable or disable the energy equation
"""
if tol:
self.flame.setTolerances(default = tol)
if tol_time:
@ -184,6 +226,8 @@ class CounterFlame(Stack):
else: return self.profile(self.flame, component)
def setGasState(self, j):
"""Set the state of the object representing the gas to the
current solution at grid point j."""
nsp = self.gas.nSpecies()
y = Numeric.zeros(nsp, 'd')
for n in range(nsp):

59
Cantera/python/Cantera/OneD/StagnationFlow.py
View file

@ -5,6 +5,19 @@ class StagnationFlow(Stack):
"""An axisymmetric flow impinging on a surface at normal incidence."""
def __init__(self, gas = None, surfchem = None, grid = None):
"""
gas -- object to use to evaluate all gas properties and reaction
rates. Required.
surfchem -- object used to evaluate surface reaction rates. If
omitted, surface will be treated as inert.
grid -- array of initial grid points
A domain of type AxisymmetricFlow named 'flow' will be created to
represent the flow, and one of type Surface named 'surface' will
be created to represent the surface.
The three domains comprising the stack
are stored as self.inlet, self.flow, and self.surface.
"""
self.inlet = Inlet('inlet')
self.gas = gas
self.surfchem = surfchem
@ -18,7 +31,10 @@ class StagnationFlow(Stack):
self._initialized = 0
def init(self, products = 'inlet'):
"""Set the initial guess for the solution."""
"""Set the initial guess for the solution. If products = 'equil',
then the equilibrium composition at the adiabatic flame temperature
will be used to form the initial guess. Otherwise the inlet composition
will be used."""
self.getInitialSoln()
gas = self.gas
nsp = gas.nSpecies()
@ -57,21 +73,52 @@ class StagnationFlow(Stack):
def solve(self, loglevel = 1, refine_grid = 1):
"""Solve the flame.
loglevel -- integer flag controlling the amount of
diagnostic output. Zero suppresses all output, and
5 produces very verbose output. Default: 1
refine_grid -- if non-zero, enable grid refinement."""
if not self._initialized: self.init()
Stack.solve(self, loglevel = loglevel, refine_grid = refine_grid)
def setRefineCriteria(self, ratio = 10.0, slope = 0.8,
curve = 0.8, prune = 0.0):
"""Set the criteria used to refine the flame.
ratio -- additional points will be added if the ratio of the spacing
on either side of a grid point exceeds this value
slope -- maximum difference in value between two adjacent points,
scaled by the maximum difference in the profile
(0.0 < slope < 1.0). Adds points in regions of high slope.
curve -- maximum difference in slope between two adjacent intervals,
scaled by the maximum difference in the profile
(0.0 < curve < 1.0). Adds points in regions of high
curvature.
prune -- if the slope or curve criteria are satisfied to the level of
'prune', the grid point is assumed not to be needed and is
removed. Set prune significantly smaller than
'slope' and 'curve'. Set to zero to disable pruning
the grid.
>>> f.setRefineCriteria(ratio = 5.0, slope = 0.2, curve = 0.3,
... prune = 0.03)
"""
Stack.setRefineCriteria(self, domain = self.flow,
ratio = ratio, slope = slope, curve = curve,
prune = prune)
def setProfile(self, component, locs, vals):
"""Set a profile in the flame"""
self._initialized = 1
Stack.setProfile(self, self.flow, component, locs, vals)
def set(self, tol = None, energy = '', tol_time = None):
"""Set parameters.
tol -- (rtol, atol) for steady-state
tol_time -- (rtol, atol) for time stepping
energy -- 'on' or 'off' to enable or disable the energy equation
"""
if tol:
self.flow.setTolerances(default = tol)
if tol_time:
@ -80,19 +127,27 @@ class StagnationFlow(Stack):
self.flow.set(energy = energy)
def T(self, point = -1):
"""The temperature [K]"""
return self.solution('T', point)
def u(self, point = -1):
"""The axial velocity [m/s]"""
return self.solution('u', point)
def V(self, point = -1):
"""The radial velocity divided by radius [s^-1]"""
return self.solution('V', point)
def solution(self, component = '', point = -1):
"""The solution for one specified component. If a point number
is given, return the value of component 'component' at this
point. Otherwise, return the entire profile for this
component."""
if point >= 0: return self.value(self.flow, component, point)
else: return self.profile(self.flow, component)
def coverages(self):
"""The coverages of the surface species."""
nsurf = self.surfchem.nSpecies()
cov = Numeric.zeros(nsurf,'d')
for n in range(nsurf):
@ -101,6 +156,8 @@ class StagnationFlow(Stack):
return cov
def setGasState(self, j):
"""Set the state of the object representing the gas to the
current solution at grid point j."""
nsp = self.gas.nSpecies()
y = Numeric.zeros(nsp, 'd')
for n in range(nsp):

238
Cantera/python/Cantera/OneD/onedim.py
View file

@ -2,10 +2,10 @@ from Cantera import *
from Cantera import _cantera
import Numeric
_onoff = {'on':1, 'yes':1, 'off':0, 'no':0}
_onoff = {'on':1, 'yes':1, 'off':0, 'no':0, 1:1, 0:0}
class Domain1D:
"""One-dimensional domains."""
"""Base class for one-dimensional domains."""
def __init__(self):
self._hndl = 0
@ -39,6 +39,7 @@ class Domain1D:
return _cantera.domain_componentName(self._hndl, n)
def componentNames(self):
"""List of the names of all components of this domain."""
names = []
for n in range(self.nComponents()):
names.append(self.componentName(n))
@ -56,7 +57,11 @@ class Domain1D:
tuples as the values. The keyword 'default' may be used to
specify default bounds for all unspecified components. The
keyword 'Y' can be used to stand for all species mass
fractions in flow domains. """
fractions in flow domains.
>>> d.setBounds(default = (0, 1),
... Y = (-1.0e-5, 2.0))
"""
d = {}
if bounds.has_key('default'):
@ -79,12 +84,23 @@ class Domain1D:
_cantera.domain_setBounds(self._hndl, n, d[b][0], d[b][1])
def bounds(self, component):
"""Return the (lower, upper) bounds for a solution component.
>>> d.bounds('T')
(200.0, 5000.0)
"""
ic = self.componentIndex(component)
lower = _cantera.domain_lowerBound(self._hndl, ic)
upper = _cantera.domain_upperBound(self._hndl, ic)
return (lower, upper)
def tolerances(self, component):
"""Return the (relative, absolute) error tolerances for
a solution component.
(r, a) = d.tolerances('u')
"""
ic = self.componentIndex(component)
r = _cantera.domain_rtol(self._hndl, ic)
a = _cantera.domain_atol(self._hndl, ic)
@ -101,6 +117,10 @@ class Domain1D:
values. The keyword 'default' may be used to specify default
bounds for all unspecified components. The keyword 'Y' can be
used to stand for all species mass fractions in flow domains.
d.setTolerances(Y = (1.0e-5, 1.0e-9),
default = (1.0e-7, 1.0e-12),
time = 1)
"""
d = {}
@ -128,16 +148,29 @@ class Domain1D:
def setupGrid(self, grid):
"""Specify the grid."""
"""Specify the grid.
d.setupGrid([0.0, 0.1, 0.2])
"""
return _cantera.domain_setupGrid(self._hndl, Numeric.asarray(grid))
def setID(self, id):
return _cantera.domain_setID(self._hndl, id)
def setDesc(self, desc):
"""Set the description of this domain."""
return _cantera.domain_setDesc(self._hndl, desc)
def grid(self, n = -1):
""" If n >= 0, return the value of the nth grid point
from the left in this domain. If n is not supplied, return
the entire grid.
z4 = d.grid(4)
z_array = d.grid()
"""
if n >= 0:
return _cantera.domain_grid(self._hndl, n)
else:
@ -147,8 +180,17 @@ class Domain1D:
return g
def set(self, **options):
"""
convenient function to invoke other methods.
Parameters that can be set:
grid, name, desc
d.set(name = 'flame', grid = z)
"""
self._set(options)
def _set(self, options):
for opt in options.keys():
v = options[opt]
@ -158,13 +200,13 @@ class Domain1D:
self.setID(v)
elif opt == 'desc':
self.setDesc(v)
elif opt == 'bounds':
lower, upper = self._dict2arrays(v)
self.setBounds(lower,upper)
elif opt == 'tol':
self.setTolerances(v[0],v[1])
else:
raise CanteraError('unknown attribute: '+opt)
#elif opt == 'bounds':
# lower, upper = self._dict2arrays(v)
# self.setBounds(lower,upper)
#elif opt == 'tol':
# self.setTolerances(v[0],v[1])
#else:
# raise CanteraError('unknown attribute: '+opt)
def _dict2arrays(self, d = None, array1 = None, array2 = None):
nc = self.nComponents()
@ -190,29 +232,42 @@ class Domain1D:
class Bdry1D(Domain1D):
"""Base class for boundary domains."""
def __init__(self):
Domain1D.__init__(self)
def setMdot(self, mdot):
"""Set the mass flow rate per unit area [kg/m2]."""
_cantera.bdry_setMdot(self._hndl, mdot)
def setTemperature(self, t):
"""Set the temperature [K]"""
_cantera.bdry_setTemperature(self._hndl, t)
def setMoleFractions(self, x):
"""set the mole fraction values. """
_cantera.bdry_setMoleFractions(self._hndl, x)
def temperature(self):
"""Set the temperature [K]."""
return _cantera.bdry_temperature(self._hndl)
def massFraction(self, k):
"""The mass fraction of species k."""
return _cantera.bdry_massFraction(self._hndl, k)
def mdot(self):
"""The mass flow rate per unit area [kg/m2/s"""
return _cantera.bdry_mdot(self._hndl)
def set(self, **options):
"""Set parameters:
mdot or massflux
temperature or T
mole_fractions or X
"""
for opt in options.keys():
v = options[opt]
if opt == 'mdot' or opt == 'massflux':
@ -238,22 +293,28 @@ class Inlet(Bdry1D):
if id: self.setID(id)
def setSpreadRate(self, V0 = 0.0):
"""Set the spead rate, defined as the value of V = v/r at the inlet."""
_cantera.inlet_setSpreadRate(self._hndl, V0)
class Outlet(Bdry1D):
"""A one-dimensional outlet. An outlet imposes a
zero-gradient boundary condition on the flow."""
def __init__(self, id = 'outlet'):
Bdry1D.__init__(self)
self._hndl = _cantera.outlet_new()
if id: self.setID(id)
class SymmPlane(Bdry1D):
"""A symmetry plane."""
def __init__(self, id = 'symmetry_plane'):
Bdry1D.__init__(self)
self._hndl = _cantera.symm_new()
if id: self.setID(id)
class Surface(Bdry1D):
"""A surface (possibly reacting)."""
def __init__(self, id = 'surface', surface_mech = None):
Bdry1D.__init__(self)
if surface_mech:
@ -265,10 +326,12 @@ class Surface(Bdry1D):
def setKineticsMgr(self, kin):
"""Set the kinetics manager (surface reaction mechanism object)."""
_cantera.reactingsurf_setkineticsmgr(self._hndl,
kin.kinetics_hndl())
def setCoverageEqs(self, onoff='on'):
"""Turn solving the surface coverage equations on or off."""
if onoff == 'on':
_cantera.reactingsurf_enableCoverageEqs(self._hndl, 1)
else:
@ -317,19 +380,25 @@ class AxisymmetricFlow(Domain1D):
self._p = p
def setTransportModel(self, transp):
"""Set the transport model. The argument must be a transport
manager for the 'gas' object."""
itr = transp.transport_hndl()
_cantera.stflow_setTransport(self._hndl, itr)
def pressure(self):
"""Pressure [Pa]."""
return self._p
def setFixedTempProfile(self, pos, temp):
"""Set the fixed temperature profile. This profile is used
whenever the energy equation is disabled.
whenever the energy equation is disabled.
pos - arrray of relative positions from 0 to 1
temp - array of temperature values
>>> d.setFixedTempProfile(array([0.0, 0.5, 1.0]),
... array([500.0, 1500.0, 2000.0])
"""
return _cantera.stflow_setFixedTempProfile(self._hndl, pos, temp)
@ -340,7 +409,7 @@ class AxisymmetricFlow(Domain1D):
they will not be, and instead the species profiles will be
held at their initial values. Default: species equations
enabled."""
return _cantera.stflow_solveSpeciesEqs(self._hndl, flag)
return _cantera.stflow_solveSpeciesEqs(self._hndl, _onoff[flag])
def solveEnergyEqn(self, flag = 1):
"""Enable or disable solving the energy equation. If invoked
@ -349,9 +418,16 @@ class AxisymmetricFlow(Domain1D):
it will not be, and instead the temperature profiles will be
held to the one specified by the call to setFixedTempProfile.
Default: energy equation enabled."""
return _cantera.stflow_solveEnergyEqn(self._hndl, flag)
return _cantera.stflow_solveEnergyEqn(self._hndl, _onoff[flag])
def set(self, **opt):
"""Set parameters.
In addition to the parameters that may be set by Domain1D.set,
this method can be used to set the pressure and energy flag
>>> d.set(pressure = OneAtm, energy = 'on')
"""
for o in opt.keys():
v = opt[o]
if o == 'P' or o == 'pressure':
@ -370,8 +446,11 @@ class Stack:
process of finding the solution.
Domains are ordered left-to-right, with domain number 0 at the left.
This class is largely a shadow class for C++ kernel class Sim1D.
"""
def __init__(self, domains = None):
self._hndl = 0
nd = len(domains)
hndls = Numeric.zeros(nd,'i')
for n in range(nd):
@ -383,60 +462,166 @@ class Stack:
_cantera.sim1D_del(self._hndl)
def setValue(self, dom, comp, localPoint, value):
"""Set the value of one component in one domain at one point
to 'value'.
dom -- domain object
comp -- component number
localPoint -- grid point number within domain 'dom', starting with
zero on the left
value -- numerical value
>>> s.set(d, 3, 5, 6.7)
"""
idom = dom.domain_hndl()
_cantera.sim1D_setValue(self._hndl, idom,
comp, localPoint, value)
def setProfile(self, dom, comp, pos, v):
"""Set an initial estimate for a profile of one component in
one domain.
dom -- domain object
comp -- component name
pos -- sequence of relative positions, from 0 on the
left to 1 on the right
v -- sequence of values at the relative positions specified in 'pos'
>>> s.setProfile(d, 'T', [0.0, 0.2, 1.0], [400.0, 800.0, 1500.0])
"""
idom = dom.index()
icomp = dom.componentIndex(comp)
_cantera.sim1D_setProfile(self._hndl, idom, icomp,
Numeric.asarray(pos), Numeric.asarray(v))
def setFlatProfile(self, dom, comp, v):
"""Set a flat profile for one component in one domain.
dom -- domain object
comp -- component name
v -- value
>>> s.setFlatProfile(d, 'u', -3.0)
"""
idom = dom.index()
icomp = dom.componentIndex(comp)
_cantera.sim1D_setFlatProfile(self._hndl, idom, icomp, v)
def showSolution(self, fname='-'):
"""Show the current solution. If called with no argument,
the solution is printed to the screen. If a filename is
supplied, it is written to the file.
>>> s.showSolution()
>>> s.showSolution('soln.txt')
"""
_cantera.sim1D_showSolution(self._hndl, fname)
def setTimeStep(self, stepsize, nsteps):
"""Set the sequence of time steps to try when Newton fails.
stepsize -- initial time step size [s]
nsteps - sequence of integer step numbers
>>> s.setTimeStep(1.0e-5, [1, 2, 5, 10])
"""
_cantera.sim1D_setTimeStep(self._hndl, stepsize,
Numeric.asarray(nsteps))
def getInitialSoln(self):
"""Load the initial solution from each domain into the global
solution vector."""
_cantera.sim1D_getInitialSoln(self._hndl)
def solve(self, loglevel=1, refine_grid=1):
"""Solve the problem.
loglevel -- integer flag controlling the amount of
diagnostic output. Zero suppresses all output, and
5 produces very verbose output. Default: 1
refine_grid -- if non-zero, enable grid refinement."""
return _cantera.sim1D_solve(self._hndl, loglevel, refine_grid)
def refine(self, loglevel=1):
"""Refine the grid, adding points where solution is not
adequately resolved."""
return _cantera.sim1D_refine(self._hndl, loglevel)
def setRefineCriteria(self, domain = None, ratio = 10.0, slope = 0.8,
curve = 0.8, prune = 0.05):
"""Set the criteria used to refine one domain.
domain -- domain object
ratio -- additional points will be added if the ratio of the spacing
on either side of a grid point exceeds this value
slope -- maximum difference in value between two adjacent points,
scaled by the maximum difference in the profile
(0.0 < slope < 1.0). Adds points in regions of high slope.
curve -- maximum difference in slope between two adjacent intervals,
scaled by the maximum difference in the profile
(0.0 < curve < 1.0). Adds points in regions of high
curvature.
prune -- if the slope or curve criteria are satisfied to the level of
'prune', the grid point is assumed not to be needed and is
removed. Set prune significantly smaller than
'slope' and 'curve'. Set to zero to disable pruning
the grid.
>>> s.setRefineCriteria(d, ratio = 5.0, slope = 0.2, curve = 0.3,
... prune = 0.03)
"""
idom = domain.index()
return _cantera.sim1D_setRefineCriteria(self._hndl,
idom, ratio, slope, curve, prune)
def save(self, file = 'soln.xml', id = 'solution', desc = 'none'):
"""Save the solution in XML format.
>>> s.save(file = 'save.xml', id = 'energy_off',
... desc = 'solution with energy eqn. disabled')
"""
return _cantera.sim1D_save(self._hndl, file, id, desc)
def restore(self, file = 'soln.xml', id = 'solution'):
"""Set the solution vector to a previously-saved solution.
file -- solution file
id -- solution name within the file
>>> s.restore(file = 'save.xml', id = 'energy_off')
"""
return _cantera.sim1D_restore(self._hndl, file, id)
def showStats(self):
"""Show the statistics for the last solution."""
return _cantera.sim1D_writeStats(self._hndl)
def domainIndex(self, name):
"""Integer index of the domain with name 'name'"""
return _cantera.sim1D_domainIndex(self._hndl, name)
def value(self, domain, component, localPoint):
"""Solution value at one point.
domain -- domain object
component -- component name
localPoint -- grid point number in the domain, starting with
zero at the left
>>> t = s.value(flow, 'T', 6)
"""
icomp = domain.componentIndex(component)
idom = domain.index()
return _cantera.sim1D_value(self._hndl, idom, icomp, localPoint)
def profile(self, domain, component):
"""Spatial profile of one component in one domain.
>>> print s.profile(flow, 'T')
"""
np = domain.nPoints()
x = zeros(np,'d')
for n in range(np):
@ -444,23 +629,48 @@ class Stack:
return x
def workValue(self, dom, icomp, localPoint):
"""Internal work array value at one point. After calling eval,
this array contains the values of the residual function.
domain -- domain object
component -- component name
localPoint -- grid point number in the domain, starting with
zero at the left
>>> t = s.value(flow, 'T', 6)
"""
idom = dom.index()
return _cantera.sim1D_workValue(self._hndl, idom, icomp, localPoint)
def eval(self, rdt, count=1):
"""Evaluate the residual function. If count = 0, do is 'silently',
without adding to the function evaluation counter"""
return _cantera.sim1D_eval(self._hndl, rdt, count)
def setMaxJacAge(self, ss_age, ts_age):
"""Set the maximum number of times the Jacobian will be used
before it must be re-evaluated.
ss_age -- age criterion during steady-state mode
ts_age -- age criterion during time-stepping mode
"""
return _cantera.sim1D_setMaxJacAge(self._hndl, ss_age, ts_age)
def timeStepFactor(self, tfactor):
"""Set the factor by which the time step will be increased
after a successful step, or decreased after an unsuccessful one.
s.timeStepFactor(3.0)
"""
return _cantera.sim1D_timeStepFactor(self._hndl, tfactor)
def setTimeStepLimits(self, tsmin, tsmax):
"""Set the maximum and minimum time steps."""
return _cantera.sim1D_setTimeStepLimits(self._hndl, tsmin, tsmax)
def clearDomains():
"""Clear all domains."""
_cantera.domain_clear()
def clearSim1D():
"""Clear all stacks."""
_cantera.sim1D_clear()

2
Cantera/python/examples/npflame1.py
View file

@ -92,7 +92,7 @@ f.solve(loglevel, 0)
# will be removed if the relative slope and curvature for all
# components fall below the prune level. Set prune < min(slope,
# curve), or to zero to disable removing grid points.
f.setRefineCriteria(ratio = 200.0, slope = 0.1, curve = 0.2, prune = 0.0)
f.setRefineCriteria(ratio = 200.0, slope = 0.1, curve = 0.2, prune = 0.02)
f.set(energy = 'on')
f.solve(1)

2
Cantera/src/SpeciesThermoFactory.cpp
View file

@ -114,6 +114,8 @@ namespace Cantera {
return new SpeciesThermoDuo<NasaThermo, ShomateThermo>;
case NASA + SIMPLE:
return new SpeciesThermoDuo<NasaThermo, SimpleThermo>;
case SHOMATE + SIMPLE:
return new SpeciesThermoDuo<ShomateThermo, SimpleThermo>;
default:
throw UnknownSpeciesThermo(
"SpeciesThermoFactory::newSpeciesThermo",type);

4
Cantera/src/SpeciesThermoMgr.h
View file

@ -113,6 +113,7 @@ namespace Cantera {
virtual void install(int sp, int type, const doublereal* c,
doublereal minTemp, doublereal maxTemp, doublereal refPressure) {
m_p0 = refPressure;
if (type == m_thermo1.ID) {
m_thermo1.install(sp, 0, c, minTemp, maxTemp, refPressure);
speciesToType[sp] = m_thermo1.ID;
@ -143,7 +144,7 @@ namespace Cantera {
}
virtual doublereal refPressure() const {
return m_thermo1.refPressure();
return m_p0;
}
virtual int reportType(int k) const {
@ -176,6 +177,7 @@ namespace Cantera {
T1 m_thermo1;
T2 m_thermo2;
doublereal m_p0;
map<int, int> speciesToType;
};

7
Cantera/src/converters/CKParser.cpp
View file

@ -6,7 +6,10 @@
// Copyright 2001 California Institute of Technology
//
// $Log$
// Revision 1.9 2004-07-14 11:24:13 dggoodwin
// Revision 1.10 2004-07-23 00:15:15 dggoodwin
// *** empty log message ***
//
// Revision 1.9 2004/07/14 11:24:13 dggoodwin
// *** empty log message ***
//
// Revision 1.8 2004/07/02 17:34:13 hkmoffa
@ -281,7 +284,7 @@ namespace ckr {
const char undoCommentChar = '%';
// carriage return
//const char char13 = char(13);
const char char13 = char(13);
// linefeed
const char char10 = char(10);

3
Makefile.in
View file

@ -17,6 +17,7 @@ build_particles = @BUILD_PARTICLES@
os_is_win = @OS_IS_WIN@
incl_user_code = @INCL_USER_CODE@
do_ranlib = @DO_RANLIB@
compact_install = @COMPACT_INSTALL@
prefix=@prefix@
@ -200,11 +201,13 @@ ifeq ($(os_is_win),0)
rm -fR @prefix@/cantera/data
rm -fR @prefix@/cantera/templates
rm -fR @prefix@/cantera/tutorials
ifeq ($(compact_install),0)
ln -s @ct_demodir@ @prefix@/cantera/demos
ln -s @ct_datadir@ @prefix@/cantera/data
ln -s @ct_templdir@ @prefix@/cantera/templates
ln -s @ct_tutdir@ @prefix@/cantera/tutorials
@INSTALL@ License.* @prefix@/cantera
endif
@INSTALL@ tools/src/finish_install.py tools/bin
(PYTHONPATH=''; @PYTHON_CMD@ tools/bin/finish_install.py @prefix@ @PYTHON_CMD@)
chmod +x @ct_bindir@/ctnew

5
apps/MixMaster/ControlPanel.py
View file

@ -93,8 +93,9 @@ def testevent(event):
print 'event ',event.value
def make_menu(name, menubar, list):
button=Menubutton(menubar, text=name, padx=3,pady=1)
button.pack(side=LEFT, anchor=W)
nc = len(name)
button=Menubutton(menubar, text=name, width=nc+4, padx=3,pady=1)
button.pack(side=LEFT)
menu = Menu(button,tearoff=FALSE)
m = menu
i = 0

11
apps/MixMaster/KineticsFrame.py
View file

@ -275,7 +275,7 @@ class ReactionPathFrame(Frame):
self.b = rxnpath.PathBuilder(self.g)
self.fmt = StringVar()
self.fmt.set('svg')
self.fmt.set('gif')
i = 1
fmtframe = Frame(self)
fmtframe.config(relief=GROOVE, bd=4)
@ -332,17 +332,18 @@ class ReactionPathFrame(Frame):
self.b.build(element = el, diagram = self.d,
dotfile = 'rxnpath.dot', format = 'dot')
self.b.build(element = el, diagram = self.d,
dotfile = 'rxnpath.txt', format = 'plain')
#self.b.build(element = el, diagram = self.d,
# dotfile = 'rxnpath.txt', format = 'plain')
if self.browser.get() == 1:
fmt = self.fmt.get()
os.system('dot -T'+fmt+' rxnpath.dot > rxnpath.'+fmt)
webbrowser.open('rxnpath.'+fmt)
webbrowser.open('file:///'+os.getcwd()+'/rxnpath.'+fmt)
try:
self.cv.delete(self.image)
except:
pass
pass
self.cv.configure(width=0, height=0)
else:
os.system(self.dot.get())
self.rp = PhotoImage(file='rxnpath.gif')

36
config/configure vendored
View file

@ -271,7 +271,7 @@ PACKAGE_STRING=
PACKAGE_BUGREPORT=
ac_unique_file="Cantera.README"
ac_subst_vars='SHELL PATH_SEPARATOR PACKAGE_NAME PACKAGE_TARNAME PACKAGE_VERSION PACKAGE_STRING PACKAGE_BUGREPORT exec_prefix prefix program_transform_name bindir sbindir libexecdir datadir sysconfdir sharedstatedir localstatedir libdir includedir oldincludedir infodir mandir build_alias host_alias target_alias DEFS ECHO_C ECHO_N ECHO_T LIBS CVF_LIBDIR local_inst local_python_inst python_prefix ctversion homedir ct_libdir ct_incdir ct_incroot ct_bindir ct_datadir ct_demodir ct_templdir ct_mandir ct_tutdir ct_docdir ct_dir CANTERA_LIBDIR CANTERA_INCDIR CT_TOOLS_BIN CANTERA_BINDIR CANTERA_EXAMPLES_DIR CANTERA_DATADIR build build_cpu build_vendor build_os host host_cpu host_vendor host_os target target_cpu target_vendor target_os username ctroot buildinc buildlib buildbin MAKE ARCHIVE DO_RANLIB RANLIB SOEXT SHARED PIC LCXX_FLAGS LCXX_END_LIBS USERDIR INCL_USER_CODE KERNEL BUILD_CK LIB_DIR build_lapack build_blas BLAS_LAPACK_LIBS BLAS_LAPACK_DIR LOCAL_LIB_DIRS LOCAL_LIBS CANTERA_PARTICLES_DIR BUILD_PARTICLES CT_SHARED_LIB BUILD_F90 PYTHON_CMD WIN_PYTHON_CMD BUILD_PYTHON MATLAB_CMD BUILD_MATLAB BUILD_CLIB export_name INSTALL_PROGRAM INSTALL_SCRIPT INSTALL_DATA CXX CXXFLAGS LDFLAGS CPPFLAGS ac_ct_CXX EXEEXT OBJEXT CC CFLAGS ac_ct_CC F77 FFLAGS ac_ct_F77 FLIBS precompile_headers CXX_DEPENDS OS_IS_DARWIN OS_IS_WIN OS_IS_CYGWIN SHARED_CTLIB mex_ext F77_EXT CXX_EXT OBJ_EXT EXE_EXT local_math_libs math_libs SO LDSHARED LIBOBJS LTLIBOBJS'
ac_subst_vars='SHELL PATH_SEPARATOR PACKAGE_NAME PACKAGE_TARNAME PACKAGE_VERSION PACKAGE_STRING PACKAGE_BUGREPORT exec_prefix prefix program_transform_name bindir sbindir libexecdir datadir sysconfdir sharedstatedir localstatedir libdir includedir oldincludedir infodir mandir build_alias host_alias target_alias DEFS ECHO_C ECHO_N ECHO_T LIBS CVF_LIBDIR local_inst local_python_inst python_prefix ctversion homedir ct_libdir ct_incdir ct_incroot ct_bindir ct_datadir ct_demodir ct_templdir ct_mandir ct_tutdir ct_docdir ct_dir COMPACT_INSTALL CANTERA_LIBDIR CANTERA_INCDIR CT_TOOLS_BIN CANTERA_BINDIR CANTERA_EXAMPLES_DIR CANTERA_DATADIR build build_cpu build_vendor build_os host host_cpu host_vendor host_os target target_cpu target_vendor target_os username ctroot buildinc buildlib buildbin MAKE ARCHIVE DO_RANLIB RANLIB SOEXT SHARED PIC LCXX_FLAGS LCXX_END_LIBS USERDIR INCL_USER_CODE KERNEL BUILD_CK LIB_DIR build_lapack build_blas BLAS_LAPACK_LIBS BLAS_LAPACK_DIR LOCAL_LIB_DIRS LOCAL_LIBS CANTERA_PARTICLES_DIR BUILD_PARTICLES CT_SHARED_LIB BUILD_F90 PYTHON_CMD WIN_PYTHON_CMD BUILD_PYTHON MATLAB_CMD BUILD_MATLAB BUILD_CLIB export_name INSTALL_PROGRAM INSTALL_SCRIPT INSTALL_DATA CXX CXXFLAGS LDFLAGS CPPFLAGS ac_ct_CXX EXEEXT OBJEXT CC CFLAGS ac_ct_CC F77 FFLAGS ac_ct_F77 FLIBS precompile_headers CXX_DEPENDS OS_IS_DARWIN OS_IS_WIN OS_IS_CYGWIN SHARED_CTLIB mex_ext F77_EXT CXX_EXT OBJ_EXT EXE_EXT local_math_libs math_libs SO LDSHARED LIBOBJS LTLIBOBJS'
ac_subst_files=''
# Initialize some variables set by options.
@ -1284,7 +1284,9 @@ fi
fi
#AC_PREFIX_DEFAULT([/usr/local])
prdef="/usr/local"
if test "x$OS_IS_DARWIN" = "x1"; then prdef="/Applications/Cantera"; fi
#AC_PREFIX_DEFAULT([$prdef])
local_inst=1
if test "x${prefix}" = "xNONE"; then
@ -1292,7 +1294,8 @@ if test "x${prefix}" = "xNONE"; then
prefix=${CANTERA_INSTALL_DIR}
# mkdir ${prefix}
else
prefix=${ac_default_prefix}
prefix=${prdef}
#${ac_default_prefix}
fi
local_inst=0
# if test ! -d ${prefix}; then
@ -1363,7 +1366,11 @@ ct_dir=${prefix}/cantera/${ctversion}
ct_mandir=${prefix}/share/man
fi
# default is unix-like distributed installation (not everything within one directory)
COMPACT_INSTALL=0
if test "x${OS_IS_WIN}" = "x1"; then
COMPACT_INSTALL=1
ct_libdir=${prefix}/lib/${ctversion}
ct_incdir=${prefix}/include/cantera
ct_incroot=${prefix}/include
@ -1377,6 +1384,22 @@ ct_dir=${prefix}
ct_mandir=${prefix}
fi
if test "x${OS_IS_DARWIN}" = "x1"; then
COMPACT_INSTALL=1
ct_libdir=${prefix}/lib/${ctversion}
ct_incdir=${prefix}/include/cantera
ct_incroot=${prefix}/include
ct_bindir=${prefix}/bin
ct_datadir=${prefix}/data
ct_demodir=${prefix}/demos
ct_templdir=${prefix}/templates
ct_tutdir=${prefix}/tutorials
ct_docdir=${prefix}/doc
ct_dir=${prefix}
ct_mandir=${prefix}
fi
@ -3362,7 +3385,7 @@ fi
# Provide some information about the compiler.
echo "$as_me:3365:" \
echo "$as_me:3388:" \
"checking for Fortran 77 compiler version" >&5
ac_compiler=`set X $ac_compile; echo $2`
{ (eval echo "$as_me:$LINENO: \"$ac_compiler --version </dev/null >&5\"") >&5
@ -3539,7 +3562,7 @@ _ACEOF
# flags.
ac_save_FFLAGS=$FFLAGS
FFLAGS="$FFLAGS $ac_verb"
(eval echo $as_me:3542: \"$ac_link\") >&5
(eval echo $as_me:3565: \"$ac_link\") >&5
ac_f77_v_output=`eval $ac_link 5>&1 2>&1 | grep -v 'Driving:'`
echo "$ac_f77_v_output" >&5
FFLAGS=$ac_save_FFLAGS
@ -3619,7 +3642,7 @@ _ACEOF
# flags.
ac_save_FFLAGS=$FFLAGS
FFLAGS="$FFLAGS $ac_cv_prog_f77_v"
(eval echo $as_me:3622: \"$ac_link\") >&5
(eval echo $as_me:3645: \"$ac_link\") >&5
ac_f77_v_output=`eval $ac_link 5>&1 2>&1 | grep -v 'Driving:'`
echo "$ac_f77_v_output" >&5
FFLAGS=$ac_save_FFLAGS
@ -4505,6 +4528,7 @@ s,@ct_mandir@,$ct_mandir,;t t
s,@ct_tutdir@,$ct_tutdir,;t t
s,@ct_docdir@,$ct_docdir,;t t
s,@ct_dir@,$ct_dir,;t t
s,@COMPACT_INSTALL@,$COMPACT_INSTALL,;t t
s,@CANTERA_LIBDIR@,$CANTERA_LIBDIR,;t t
s,@CANTERA_INCDIR@,$CANTERA_INCDIR,;t t
s,@CT_TOOLS_BIN@,$CT_TOOLS_BIN,;t t

27
config/configure.in
View file

@ -40,7 +40,9 @@ fi
fi
AC_SUBST(CVF_LIBDIR)
#AC_PREFIX_DEFAULT([/usr/local])
prdef="/usr/local"
if test "x$OS_IS_DARWIN" = "x1"; then prdef="/Applications/Cantera"; fi
#AC_PREFIX_DEFAULT([$prdef])
local_inst=1
if test "x${prefix}" = "xNONE"; then
@ -48,7 +50,8 @@ if test "x${prefix}" = "xNONE"; then
prefix=${CANTERA_INSTALL_DIR}
# mkdir ${prefix}
else
prefix=${ac_default_prefix}
prefix=${prdef}
#${ac_default_prefix}
fi
local_inst=0
# if test ! -d ${prefix}; then
@ -119,7 +122,26 @@ ct_dir=${prefix}/cantera/${ctversion}
ct_mandir=${prefix}/share/man
fi
# default is unix-like distributed installation (not everything within one directory)
COMPACT_INSTALL=0
if test "x${OS_IS_WIN}" = "x1"; then
COMPACT_INSTALL=1
ct_libdir=${prefix}/lib/${ctversion}
ct_incdir=${prefix}/include/cantera
ct_incroot=${prefix}/include
ct_bindir=${prefix}/bin
ct_datadir=${prefix}/data
ct_demodir=${prefix}/demos
ct_templdir=${prefix}/templates
ct_tutdir=${prefix}/tutorials
ct_docdir=${prefix}/doc
ct_dir=${prefix}
ct_mandir=${prefix}
fi
if test "x${OS_IS_DARWIN}" = "x1"; then
COMPACT_INSTALL=1
ct_libdir=${prefix}/lib/${ctversion}
ct_incdir=${prefix}/include/cantera
ct_incroot=${prefix}/include
@ -144,6 +166,7 @@ AC_SUBST(ct_mandir)
AC_SUBST(ct_tutdir)
AC_SUBST(ct_docdir)
AC_SUBST(ct_dir)
AC_SUBST(COMPACT_INSTALL)
CANTERA_DATADIR=$datadir/cantera/data

6
configure vendored
View file

@ -183,8 +183,8 @@ ENABLE_TPX='y'
# libraries, and set BLAS_LAPACK_DIR to the directory where these
# libraries are located. Otherwise, leave these lines commented out.
# BLAS_LAPACK_LIBS='-llapack -lf77blas -lcblas -latlas'
# BLAS_LAPACK_DIR='/usr/lib/atlas'
#BLAS_LAPACK_LIBS='-llapack -lf77blas -lcblas -latlas'
#BLAS_LAPACK_DIR='/usr/lib/atlas'
#
# The options below do not need to be set if you are using the default
@ -218,7 +218,7 @@ CC=${CC:=gcc}
CXXFLAGS=${CXXFLAGS:="-O2 -Wall"}
# the C++ flags required for linking
LCXX_FLAGS="-L /usr/lib/atlas"
#LCXX_FLAGS="-L/usr/lib/atlas"
# Ending libraries to tack onto the linking of all C++ programs
LCXX_END_LIBS=${LCXX_END_LIBS:="-lm"}

11
tools/doc/Cantera.cfg
View file

@ -370,11 +370,10 @@ INPUT = ../../Cantera/src
# *.c *.cc *.cxx *.cpp *.c++ *.java *.ii *.ixx *.ipp *.i++ *.inl *.h *.hh *.hxx *.hpp
# *.h++ *.idl *.odl *.cs *.php *.php3 *.inc
FILE_PATTERNS = Constituents.h
#*.h \
# *.cpp \
# *.c \
# *.txt
FILE_PATTERNS = *.h \
*.cpp \
*.c \
*.txt
# The RECURSIVE tag can be used to turn specify whether or not subdirectories
# should be searched for input files as well. Possible values are YES and NO.
@ -970,7 +969,7 @@ HIDE_UNDOC_RELATIONS = YES
# toolkit from AT&T and Lucent Bell Labs. The other options in this section
# have no effect if this option is set to NO (the default)
HAVE_DOT = YES
HAVE_DOT = NO
# If the CLASS_GRAPH and HAVE_DOT tags are set to YES then doxygen
# will generate a graph for each documented class showing the direct and