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[Python] Simplify ReactionPath API

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This commit is contained in:
Ingmar Schoegl 2025-02-02 19:23:44 -06:00
parent 932da64ffd
commit eddc33fbc0
2 changed files with 27 additions and 67 deletions
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33
interfaces/cython/cantera/reactionpath.pxd
View File

@ -4,18 +4,11 @@
#cython: language_level=3
#distutils: language = c++
from .ctcxx cimport *
from .kinetics cimport *
cdef extern from "<sstream>":
cdef cppclass CxxStringStream "std::stringstream":
string str()
cdef extern from "cantera/kinetics/ReactionPath.h":
cdef enum CxxFlow_t "flow_t":
CxxNetFlow "Cantera::NetFlow"
CxxOneWayFlow "Cantera::OneWayFlow"
cdef shared_ptr[CxxReactionPathDiagram] CxxNewReactionPathDiagram "Cantera::newReactionPathDiagram"(
shared_ptr[CxxKinetics], string) except +translate_exception
cdef cppclass CxxReactionPathDiagram "Cantera::ReactionPathDiagram":
cbool show_details
@ -29,24 +22,20 @@ cdef extern from "cantera/kinetics/ReactionPath.h":
double label_min
double scale
double arrow_width
CxxFlow_t flow_type
string title
void setFont(string)
string flowType()
void setFlowType(string) except +translate_exception
string m_font
void add(CxxReactionPathDiagram&) except +translate_exception
void exportToDot(CxxStringStream&)
void writeData(CxxStringStream&)
void add(shared_ptr[CxxReactionPathDiagram]) except +translate_exception
void displayOnly(size_t)
cdef cppclass CxxReactionPathBuilder "Cantera::ReactionPathBuilder":
void init(CxxStringStream&, CxxKinetics&) except +translate_exception
void build(CxxKinetics&, string&, CxxStringStream&, CxxReactionPathDiagram&, cbool)
void build() except +translate_exception
string getDot() except +translate_exception
string getData() except +translate_exception
string getLog() except +translate_exception
cdef class ReactionPathDiagram:
cdef CxxReactionPathDiagram diagram
cdef CxxReactionPathBuilder builder
cdef shared_ptr[CxxReactionPathDiagram] _diagram
cdef CxxReactionPathDiagram* diagram
cdef Kinetics kinetics
cdef str element
cdef pybool built
cdef CxxStringStream* _log

61
interfaces/cython/cantera/reactionpath.pyx
View File

@ -2,32 +2,25 @@
# at https://cantera.org/license.txt for license and copyright information.
from pathlib import Path
from cython.operator cimport dereference as deref
from ._utils cimport *
cdef class ReactionPathDiagram:
def __cinit__(self, *args, **kwargs):
self._log = new CxxStringStream()
def __dealloc__(self):
del self._log
def __init__(self, Kinetics kin, str element):
def __cinit__(self, _SolutionBase contents, str element, *args, **kwargs):
"""
Create a reaction path diagram for the fluxes of the element ``element``
according the the net reaction rates determined by the `Kinetics` object
``kin``.
"""
self.kinetics = kin
self.builder.init(deref(self._log), deref(kin.kinetics))
self.element = element
self.built = False
self.kinetics = contents
cdef shared_ptr[CxxKinetics] cxx_kin = contents.base.kinetics()
self._diagram = CxxNewReactionPathDiagram(cxx_kin, stringify(element))
self.diagram = self._diagram.get()
property show_details:
"""
Get/Set whether to show the details of which reactions contribute to the
flux.
Get/Set whether to show the details of which reactions contribute to the flux.
"""
def __get__(self):
return self.diagram.show_details
@ -36,8 +29,7 @@ cdef class ReactionPathDiagram:
property threshold:
"""
Get/Set the threshold for the minimum flux relative value that will be
plotted.
Get/Set the threshold for the minimum flux relative value that will be plotted.
"""
def __get__(self):
return self.diagram.threshold
@ -113,18 +105,9 @@ cdef class ReactionPathDiagram:
property flow_type:
""" Get/Set the way flows are drawn. Either 'NetFlow' or 'OneWayFlow' """
def __get__(self):
if self.diagram.flow_type == CxxNetFlow:
return 'NetFlow'
else:
return 'OneWayFlow'
return pystr(self.diagram.flowType())
def __set__(self, str value):
if value == 'OneWayFlow':
self.diagram.flow_type = CxxOneWayFlow
elif value == 'NetFlow':
self.diagram.flow_type = CxxNetFlow
else:
raise ValueError('Invalid flow_type: {!r}'.format(value))
self.diagram.setFlowType(stringify(value))
property arrow_width:
""" Get/Set the arrow width. If < 0, then scale with flux value. """
@ -142,7 +125,7 @@ cdef class ReactionPathDiagram:
def add(self, ReactionPathDiagram other):
""" Add fluxes from `other` to this diagram """
self.diagram.add(other.diagram)
self.diagram.add(other._diagram)
def display_only(self, int k):
"""
@ -156,11 +139,7 @@ cdef class ReactionPathDiagram:
Return a string containing the reaction path diagram formatted for use
by Graphviz's 'dot' program.
"""
if not self.built:
self.build()
cdef CxxStringStream out
self.diagram.exportToDot(out)
return pystr(out.str())
return pystr(self.diagram.getDot())
def write_dot(self, filename):
"""
@ -171,24 +150,16 @@ cdef class ReactionPathDiagram:
def get_data(self):
"""
Get a (roughly) human-readable representation of the reaction path
diagram.
Get a (roughly) human-readable representation of the reaction path diagram.
"""
if not self.built:
self.build()
cdef CxxStringStream out
self.diagram.writeData(out)
return pystr(out.str())
return pystr(self.diagram.getData())
def build(self, verbose=False):
"""
Build the reaction path diagram. Called automatically by methods which
return representations of the diagram, for example `write_dot()`.
"""
self.builder.build(deref(self.kinetics.kinetics),
stringify(self.element), deref(self._log),
self.diagram, True)
self.built = True
self.diagram.build()
if verbose:
print(self.log)
@ -197,4 +168,4 @@ cdef class ReactionPathDiagram:
Logging messages generated while building the reaction path diagram
"""
def __get__(self):
return pystr(self._log.str())
return pystr(self.diagram.getLog())