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[Kinetics] Transition Kinetics::reactionType(Str)

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* Change behavior of Kinetics::reactionType
* Deprecate Kinetics::reactionTypeStr
* Change f90/clib getters to getReactionType pattern

update getReactionType
This commit is contained in:
Ingmar Schoegl
2022-05-25 23:10:29 -05:00
committed by Bryan Weber
parent 631522a591
commit 8aaa1138d9
10 changed files with 35 additions and 38 deletions
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2
include/cantera/clib/ct.h
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@@ -113,7 +113,7 @@ extern "C" {
CANTERA_CAPI size_t kin_reactionPhaseIndex(int n);
CANTERA_CAPI double kin_reactantStoichCoeff(int n, int i, int k);
CANTERA_CAPI double kin_productStoichCoeff(int n, int i, int k);
CANTERA_CAPI int kin_reactionType(int n, int i);
CANTERA_CAPI int kin_getReactionType(int n, int i, size_t len, char* name);
CANTERA_CAPI int kin_getFwdRatesOfProgress(int n, size_t len, double* fwdROP);
CANTERA_CAPI int kin_getRevRatesOfProgress(int n, size_t len, double* revROP);
CANTERA_CAPI int kin_getNetRatesOfProgress(int n, size_t len, double* netROP);

9
include/cantera/kinetics/Kinetics.h
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@@ -1000,19 +1000,18 @@ public:
}
/**
* Flag specifying the type of reaction. The legal values and their meaning
* are specific to the particular kinetics manager.
* String specifying the type of reaction.
*
* @param i reaction index
*
* @deprecated To be changed after Cantera 2.6.
* @version Method returned magic number prior to Cantera 3.0.
*/
virtual int reactionType(size_t i) const;
virtual std::string reactionType(size_t i) const;
/**
* String specifying the type of reaction.
*
* @param i reaction index
* @deprecated To be removed after Cantera 3.0.
*/
virtual std::string reactionTypeStr(size_t i) const;

8
include/cantera/kinetics/Reaction.h
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@@ -112,14 +112,6 @@ public:
//! @param kin Kinetics object
bool usesElectrochemistry(const Kinetics& kin) const;
//! Type of the reaction. The valid types are listed in the file,
//! reaction_defs.h (recently removed), with constants ending in `RXN`.
/*!
* @deprecated To be removed in Cantera 2.6.
* Superseded by Reaction::type().
*/
int reaction_type;
//! Reactant species and stoichiometric coefficients
Composition reactants;

4
src/clib/ct.cpp
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@@ -988,12 +988,12 @@ extern "C" {
}
}
int kin_reactionType(int n, int i)
int kin_getReactionType(int n, int i, size_t len, char* buf)
{
try {
Kinetics& kin = KineticsCabinet::item(n);
kin.checkReactionIndex(i);
return kin.reactionType(i);
return static_cast<int>(copyString(kin.reactionType(i), buf, len));
} catch (...) {
return handleAllExceptions(-1, ERR);
}

6
src/fortran/cantera.f90
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@@ -301,9 +301,9 @@ MODULE CANTERA
MODULE PROCEDURE ctkin_reactantStoichCoeff
END INTERFACE reactantStoichCoeff
INTERFACE reactionType
MODULE PROCEDURE ctkin_reactionType
END INTERFACE reactionType
INTERFACE getReactionType
MODULE PROCEDURE ctkin_getReactionType
END INTERFACE getReactionType
INTERFACE refPressure
MODULE PROCEDURE ctthermo_refPressure

9
src/fortran/cantera_kinetics.f90
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@@ -114,12 +114,13 @@ module cantera_kinetics
ctkin_productstoichcoeff = kin_productstoichcoeff(self%kin_id, k, i)
end function ctkin_productstoichcoeff
integer function ctkin_reactionType(self, i)
integer function ctkin_getReactionType(self, i, buf)
implicit none
type(phase_t), intent(in) :: self
type(phase_t), intent(inout) :: self
integer, intent(in) :: i
ctkin_reactiontype = kin_reactiontype(self%kin_id, i)
end function ctkin_reactiontype
character*(*), intent(out) :: buf
self%err = kin_getreactiontype(self%kin_id, i, buf)
end function ctkin_getReactionType
subroutine ctkin_getFwdRatesOfProgress(self, fwdROP)
implicit none

10
src/fortran/fct.cpp
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@@ -780,13 +780,19 @@ extern "C" {
}
}
integer kin_reactiontype_(const integer* n, integer* i)
status_t kin_getreactiontype_(const integer* n, integer* i, char* buf, ftnlen lenbuf)
{
try {
return _fkin(n)->reactionType(*i-1);
std::string r = _fkin(n)->reactionType(*i-1);
int lout = std::min(lenbuf, (int) r.size());
std::copy(r.c_str(), r.c_str() + lout, buf);
for (int nn = lout; nn < lenbuf; nn++) {
buf[nn] = ' ';
}
} catch (...) {
return handleAllExceptions(-1, ERR);
}
return 0;
}
status_t kin_getfwdratesofprogress_(const integer* n, double* fwdROP)

5
src/fortran/fct_interface.f90
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@@ -335,10 +335,11 @@ interface
integer, intent(in) :: i
end function kin_productstoichcoeff
integer function kin_reactiontype(n, i)
integer function kin_getreactiontype(n, i, buf)
integer, intent(in) :: n
integer, intent(in) :: i
end function kin_reactiontype
character*(*), intent(out) :: buf
end function kin_getreactiontype
integer function kin_getfwdratesofprogress(n, fwdROP)
integer, intent(in) :: n

12
src/kinetics/Kinetics.cpp
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@@ -351,16 +351,14 @@ double Kinetics::productStoichCoeff(size_t kSpec, size_t irxn) const
return m_productStoich.stoichCoeffs().coeff(kSpec, irxn);
}
int Kinetics::reactionType(size_t i) const {
warn_deprecated("Kinetics::reactionType",
"To be changed after Cantera 2.6. "
"Return string instead of magic number; use "
"Kinetics::reactionTypeStr during transition.");
return m_reactions[i]->reaction_type;
std::string Kinetics::reactionType(size_t i) const {
return m_reactions[i]->type();
}
std::string Kinetics::reactionTypeStr(size_t i) const {
return m_reactions[i]->type();
warn_deprecated("Kinetics::reactionTypeStr",
"To be removed after Cantera 3.0.");
return reactionType(i);
}
std::string Kinetics::reactionString(size_t i) const

8
src/kinetics/ReactionPath.cpp
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@@ -683,9 +683,9 @@ string reactionLabel(size_t i, size_t kr, size_t nr,
label += " + "+ s.kineticsSpeciesName(slist[j]);
}
}
if (ba::starts_with(s.reactionTypeStr(i), "three-body")) {
if (ba::starts_with(s.reactionType(i), "three-body")) {
label += " + M ";
} else if (ba::starts_with(s.reactionTypeStr(i), "falloff")) {
} else if (ba::starts_with(s.reactionType(i), "falloff")) {
label += " (+ M)";
}
return label;
@@ -738,9 +738,9 @@ int ReactionPathBuilder::build(Kinetics& s, const string& element,
revlabel += " + "+ s.kineticsSpeciesName(m_prod[i][j]);
}
}
if (ba::starts_with(s.reactionTypeStr(i), "three-body")) {
if (ba::starts_with(s.reactionType(i), "three-body")) {
revlabel += " + M ";
} else if (ba::starts_with(s.reactionTypeStr(i), "falloff")) {
} else if (ba::starts_with(s.reactionType(i), "falloff")) {
revlabel += " (+ M)";
}