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Falloff.cpp
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Falloff.cpp
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/**
* @file Falloff.cpp Definitions for member functions of classes derived from
* Falloff
*/
// This file is part of Cantera. See License.txt in the top-level directory or
// at https://cantera.org/license.txt for license and copyright information.
#include "cantera/base/stringUtils.h"
#include "cantera/base/ctexceptions.h"
#include "cantera/base/global.h"
#include "cantera/base/AnyMap.h"
#include "cantera/kinetics/Falloff.h"
namespace Cantera
{
void FalloffRate::init(const vector_fp& c)
{
setFalloffCoeffs(c);
}
void FalloffRate::setLowRate(const ArrheniusRate& low)
{
ArrheniusRate _low = low;
_low.setAllowNegativePreExponentialFactor(m_negativeA_ok);
_low.check("", AnyMap());
if (_low.preExponentialFactor() * m_highRate.preExponentialFactor() < 0.) {
throw CanteraError("FalloffRate::setLowRate",
"Detected inconsistent rate definitions;\nhigh and low "
"rate pre-exponential factors must have the same sign.");
}
m_lowRate = std::move(_low);
}
void FalloffRate::setHighRate(const ArrheniusRate& high)
{
ArrheniusRate _high = high;
_high.setAllowNegativePreExponentialFactor(m_negativeA_ok);
_high.check("", AnyMap());
if (m_lowRate.preExponentialFactor() * _high.preExponentialFactor() < 0.) {
throw CanteraError("FalloffRate::setHighRate",
"Detected inconsistent rate definitions;\nhigh and low "
"rate pre-exponential factors must have the same sign.");
}
m_highRate = std::move(_high);
}
void FalloffRate::setFalloffCoeffs(const vector_fp& c)
{
if (c.size() != 0) {
throw CanteraError("FalloffRate::setFalloffCoeffs",
"Incorrect number of parameters. 0 required. Received {}.",
c.size());
}
}
void FalloffRate::getFalloffCoeffs(vector_fp& c) const
{
c.clear();
}
void FalloffRate::setParameters(const AnyMap& node, const UnitStack& rate_units)
{
if (node.empty()) {
return;
}
m_negativeA_ok = node.getBool("negative-A", false);
if (node["type"] == "chemically-activated") {
m_chemicallyActivated = true;
}
UnitStack low_rate_units = rate_units;
UnitStack high_rate_units = rate_units;
if (rate_units.size()) {
if (m_chemicallyActivated) {
low_rate_units.join(1);
high_rate_units.join(2);
} else {
high_rate_units.join(1);
}
}
if (node.hasKey("low-P-rate-constant")) {
m_lowRate = ArrheniusRate(
node["low-P-rate-constant"], node.units(), low_rate_units);
m_lowRate.setAllowNegativePreExponentialFactor(m_negativeA_ok);
}
if (node.hasKey("high-P-rate-constant")) {
m_highRate = ArrheniusRate(
node["high-P-rate-constant"], node.units(), high_rate_units);
m_highRate.setAllowNegativePreExponentialFactor(m_negativeA_ok);
}
}
void FalloffRate::getParameters(AnyMap& node) const
{
if (m_chemicallyActivated) {
node["type"] = "chemically-activated";
} else {
node["type"] = "falloff";
}
if (m_negativeA_ok) {
node["negative-A"] = true;
}
AnyMap rNode;
m_lowRate.getParameters(rNode);
if (!rNode.empty()) {
node["low-P-rate-constant"] = rNode["rate-constant"];
}
rNode.clear();
m_highRate.getParameters(rNode);
if (!rNode.empty()) {
node["high-P-rate-constant"] = rNode["rate-constant"];
}
}
void FalloffRate::check(const std::string& equation, const AnyMap& node)
{
m_lowRate.check(equation, node);
m_highRate.check(equation, node);
double lowA = m_lowRate.preExponentialFactor();
double highA = m_highRate.preExponentialFactor();
if (std::isnan(lowA) || std::isnan(highA)) {
// arrhenius rates are not initialized
return;
}
if (lowA * highA < 0) {
throw InputFileError("FalloffRate::check", node,
"Inconsistent rate definitions found in reaction '{}';\nhigh and low "
"rate pre-exponential factors must have the same sign.", equation);
}
}
void TroeRate::setFalloffCoeffs(const vector_fp& c)
{
if (c.size() != 3 && c.size() != 4) {
throw CanteraError("TroeRate::setFalloffCoeffs",
"Incorrect number of coefficients. 3 or 4 required. Received {}.",
c.size());
}
m_a = c[0];
if (std::abs(c[1]) < SmallNumber) {
m_rt3 = std::numeric_limits<double>::infinity();
} else {
m_rt3 = 1.0 / c[1];
}
if (std::abs(c[2]) < SmallNumber) {
m_rt1 = std::numeric_limits<double>::infinity();
} else {
m_rt1 = 1.0 / c[2];
}
if (c.size() == 4) {
if (std::abs(c[3]) < SmallNumber) {
warn_user("TroeRate::setFalloffCoeffs",
"Unexpected parameter value T2=0. Omitting exp(T2/T) term from "
"falloff expression. To suppress this warning, remove value "
"for T2 from the input file. In the unlikely case that the "
"exp(T2/T) term should be included with T2 effectively equal "
"to 0, set T2 to a sufficiently small value "
"(i.e. T2 < 1e-16).");
}
m_t2 = c[3];
} else {
m_t2 = 0.;
}
}
void TroeRate::getFalloffCoeffs(vector_fp& c) const
{
c.resize(4, 0.);
getParameters(c.data());
if (std::abs(c[3]) < SmallNumber) {
c.resize(3);
}
}
void TroeRate::updateTemp(double T, double* work) const
{
double Fcent = (1.0 - m_a) * exp(-T*m_rt3) + m_a * exp(-T*m_rt1);
if (m_t2) {
Fcent += exp(- m_t2 / T);
}
*work = log10(std::max(Fcent, SmallNumber));
}
double TroeRate::F(double pr, const double* work) const
{
double lpr = log10(std::max(pr,SmallNumber));
double cc = -0.4 - 0.67 * (*work);
double nn = 0.75 - 1.27 * (*work);
double f1 = (lpr + cc)/ (nn - 0.14 * (lpr + cc));
double lgf = (*work) / (1.0 + f1 * f1);
return pow(10.0, lgf);
}
void TroeRate::setParameters(const AnyMap& node, const UnitStack& rate_units)
{
if (node.empty()) {
return;
}
FalloffRate::setParameters(node, rate_units);
auto& f = node["Troe"].as<AnyMap>();
if (f.empty()) {
return;
}
vector_fp params{
f["A"].asDouble(),
f["T3"].asDouble(),
f["T1"].asDouble()
};
if (f.hasKey("T2")) {
params.push_back(f["T2"].asDouble());
}
setFalloffCoeffs(params);
}
void TroeRate::getParameters(double* params) const {
params[0] = m_a;
params[1] = 1.0/m_rt3;
params[2] = 1.0/m_rt1;
params[3] = m_t2;
}
void TroeRate::getParameters(AnyMap& node) const
{
FalloffRate::getParameters(node);
AnyMap params;
if (std::isnan(m_a)) {
// pass
} else if (m_lowRate.rateUnits().factor() != 0.0) {
params["A"] = m_a;
params["T3"].setQuantity(1.0 / m_rt3, "K");
params["T1"].setQuantity(1.0 / m_rt1, "K");
if (std::abs(m_t2) > SmallNumber) {
params["T2"].setQuantity(m_t2, "K");
}
} else {
params["A"] = m_a;
params["T3"] = 1.0 / m_rt3;
params["T1"] = 1.0 / m_rt1;
if (std::abs(m_t2) > SmallNumber) {
params["T2"] = m_t2;
}
// This can't be converted to a different unit system because the dimensions of
// the rate constant were not set. Can occur if the reaction was created outside
// the context of a Kinetics object and never added to a Kinetics object.
node["__unconvertible__"] = true;
}
params.setFlowStyle();
node["Troe"] = std::move(params);
}
void SriRate::setFalloffCoeffs(const vector_fp& c)
{
if (c.size() != 3 && c.size() != 5) {
throw CanteraError("SriRate::setFalloffCoeffs",
"Incorrect number of coefficients. 3 or 5 required. Received {}.",
c.size());
}
if (c[2] < 0.0) {
throw CanteraError("SriRate::setFalloffCoeffs()",
"m_c parameter is less than zero: {}", c[2]);
}
m_a = c[0];
m_b = c[1];
m_c = c[2];
if (c.size() == 5) {
if (c[3] < 0.0) {
throw CanteraError("SriRate::setFalloffCoeffs()",
"m_d parameter is less than zero: {}", c[3]);
}
m_d = c[3];
m_e = c[4];
} else {
m_d = 1.0;
m_e = 0.0;
}
}
void SriRate::getFalloffCoeffs(vector_fp& c) const
{
c.resize(5, 0.);
getParameters(c.data());
if (m_e < SmallNumber && std::abs(m_e - 1.) < SmallNumber) {
c.resize(3);
}
}
void SriRate::updateTemp(double T, double* work) const
{
*work = m_a * exp(- m_b / T);
if (m_c != 0.0) {
*work += exp(- T/m_c);
}
work[1] = m_d * pow(T,m_e);
}
double SriRate::F(double pr, const double* work) const
{
double lpr = log10(std::max(pr,SmallNumber));
double xx = 1.0/(1.0 + lpr*lpr);
return pow(*work, xx) * work[1];
}
void SriRate::setParameters(const AnyMap& node, const UnitStack& rate_units)
{
if (node.empty()) {
return;
}
FalloffRate::setParameters(node, rate_units);
auto& f = node["SRI"].as<AnyMap>();
if (f.empty()) {
return;
}
vector_fp params{
f["A"].asDouble(),
f["B"].asDouble(),
f["C"].asDouble()
};
if (f.hasKey("D")) {
params.push_back(f["D"].asDouble());
}
if (f.hasKey("E")) {
params.push_back(f["E"].asDouble());
}
setFalloffCoeffs(params);
}
void SriRate::getParameters(double* params) const
{
params[0] = m_a;
params[1] = m_b;
params[2] = m_c;
params[3] = m_d;
params[4] = m_e;
}
void SriRate::getParameters(AnyMap& node) const
{
FalloffRate::getParameters(node);
AnyMap params;
if (std::isnan(m_a)) {
// pass
} else if (m_lowRate.rateUnits().factor() != 0.0) {
params["A"] = m_a;
params["B"].setQuantity(m_b, "K");
params["C"].setQuantity(m_c, "K");
if (m_d != 1.0 || m_e != 0.0) {
params["D"] = m_d;
params["E"] = m_e;
}
} else {
params["A"] = m_a;
params["B"] = m_b;
params["C"] = m_c;
if (m_d != 1.0 || m_e != 0.0) {
params["D"] = m_d;
params["E"] = m_e;
}
// This can't be converted to a different unit system because the dimensions of
// the rate constant were not set. Can occur if the reaction was created outside
// the context of a Kinetics object and never added to a Kinetics object.
node["__unconvertible__"] = true;
}
params.setFlowStyle();
node["SRI"] = std::move(params);
}
void TsangRate::setFalloffCoeffs(const vector_fp& c)
{
if (c.size() != 1 && c.size() != 2) {
throw CanteraError("TsangRate::init",
"Incorrect number of coefficients. 1 or 2 required. Received {}.",
c.size());
}
m_a = c[0];
if (c.size() == 2) {
m_b = c[1];
}
else {
m_b = 0.0;
}
}
void TsangRate::getFalloffCoeffs(vector_fp& c) const
{
c.resize(2, 0.);
getParameters(c.data());
if (m_b < SmallNumber) {
c.resize(1);
}
}
void TsangRate::updateTemp(double T, double* work) const
{
double Fcent = m_a + (m_b * T);
*work = log10(std::max(Fcent, SmallNumber));
}
double TsangRate::F(double pr, const double* work) const
{ //identical to TroeRate::F
double lpr = log10(std::max(pr,SmallNumber));
double cc = -0.4 - 0.67 * (*work);
double nn = 0.75 - 1.27 * (*work);
double f1 = (lpr + cc)/ (nn - 0.14 * (lpr + cc));
double lgf = (*work) / (1.0 + f1 * f1);
return pow(10.0, lgf);
}
void TsangRate::setParameters(const AnyMap& node, const UnitStack& rate_units)
{
if (node.empty()) {
return;
}
FalloffRate::setParameters(node, rate_units);
auto& f = node["Tsang"].as<AnyMap>();
if (f.empty()) {
return;
}
vector_fp params{
f["A"].asDouble(),
f["B"].asDouble()
};
setFalloffCoeffs(params);
}
void TsangRate::getParameters(double* params) const {
params[0] = m_a;
params[1] = m_b;
}
void TsangRate::getParameters(AnyMap& node) const
{
FalloffRate::getParameters(node);
AnyMap params;
if (std::isnan(m_a)) {
// pass
} else {
// Parameters do not have unit system (yet)
params["A"] = m_a;
params["B"] = m_b;
}
params.setFlowStyle();
node["Tsang"] = std::move(params);
}
}