research/cantera
1
0
Fork 0
Code Issues Pull requests Projects Releases Packages Wiki Activity Actions

[Cython] Add wrapper for SurfPhase::setCoveragesNoNorm

Browse source
This commit is contained in:
Ray Speth 2016-03-14 18:23:34 -04:00
parent b99ba44f13
commit 011a64aaa2
2 changed files with 15 additions and 0 deletions
Show stats Download patch file Download diff file Expand all files Collapse all files

1
interfaces/cython/cantera/_cantera.pxd
View file

@ -229,6 +229,7 @@ cdef extern from "cantera/thermo/SurfPhase.h":
void setSiteDensity(double) except +
void setCoverages(double*) except +
void setCoveragesByName(Composition&) except +
void setCoveragesNoNorm(double*) except +
void getCoverages(double*) except +

14
interfaces/cython/cantera/thermo.pyx
View file

@ -1191,6 +1191,20 @@ cdef class InterfacePhase(ThermoPhase):
np.ascontiguousarray(theta, dtype=np.double)
self.surf.setCoverages(&data[0])
def set_unnormalized_coverages(self, cov):
"""
Set the surface coverages without normalizing to force sum(cov) == 1.0.
Useful primarily when calculating derivatives with respect to cov[k] by
finite difference.
"""
cdef np.ndarray[np.double_t, ndim=1] data
if len(cov) == self.n_species:
data = np.ascontiguousarray(cov, dtype=np.double)
else:
raise ValueError("Array has incorrect length."
" Got {}, expected {}.".format(len(cov), self.n_species))
self.surf.setCoveragesNoNorm(&data[0])
cdef class PureFluid(ThermoPhase):
"""