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Pushed the parameters for the cropping algorithm to the XML input file.

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This commit is contained in:
Harry Moffat 2009-01-24 00:15:00 +00:00
parent 420e3421b9
commit 4e2aea52c6
7 changed files with 195 additions and 41 deletions
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2
Cantera/src/base/ct_defs.h
View file

@ -9,7 +9,7 @@
* The module physConstants is defined here.
*/
/* $Author$
/*
* $Revision$
* $Date$
*/

51
Cantera/src/base/ctml.cpp
View file

@ -621,7 +621,9 @@ namespace ctml {
* and "" , for no conversion. The default value is ""
* which implies that no conversion is allowed.
*/
doublereal getFloat(const Cantera::XML_Node& parent, std::string name, std::string type) {
doublereal getFloat(const Cantera::XML_Node& parent,
const std::string &name,
const std::string type) {
if (!parent.hasChild(name))
throw CanteraError("getFloat (called from XML Node \"" +
parent.name() + "\"): ",
@ -681,6 +683,53 @@ namespace ctml {
}
bool getOptionalFloat(const Cantera::XML_Node& parent,
const std::string &name,
doublereal &fltRtn,
const std::string type) {
if (parent.hasChild(name)) {
fltRtn= getFloat(parent, name, type);
return true;
}
return false;
}
// Get an optional floating-point value from a child element.
/*
* Returns a doublereal value for the child named 'name' of element 'parent'. If
* 'type' is supplied and matches a known unit type, unit
* conversion to SI will be done if the child element has an attribute
* 'units'.
*
*
*
* Example:
*
* Code snipet:
* @verbatim
const XML_Node &State_XMLNode;
doublereal pres = OneAtm;
bool exists = getOptionalFloat(State_XMLNode, "pressure", pres, "toSI");
@endverbatim
*
* reads the corresponding XML file:
* @verbatim
<state>
<pressure units="Pa"> 101325.0 </pressure>
<\state>
@endverbatim
*
* @param parent reference to the XML_Node object of the parent XML element
* @param name Name of the XML child element
* @param fltRtn Float Return. It will be overridden if the XML
* element exists.
* @param type String type. Currently known types are "toSI"
* and "actEnergy",
* and "" , for no conversion. The default value is "",
* which implies that no conversion is allowed.
*
* @return returns true if the child element named "name" exists
*/
doublereal getFloatDefaultUnits(const Cantera::XML_Node& parent, std::string name,
std::string defaultUnits, std::string type) {

49
Cantera/src/base/ctml.h
View file

@ -20,7 +20,8 @@
#include "Array.h"
//! The ctml namespace adds functionality to the XML object, by providing
//! standard functions that read, write, and interpret XML files and object trees.
//! standard functions that read, write, and interpret XML files and
//! object trees.
namespace ctml {
//! const Specifying the CTML version number
@ -542,7 +543,7 @@ namespace ctml {
const XML_Node &State_XMLNode;
doublereal pres = OneAtm;
if (state_XMLNode.hasChild("pressure")) {
pres = getFloat(State_XMLNode, "pressure", "toSI");
pres = getFloat(State_XMLNode, "pressure", "toSI");
}
@endverbatim
*
@ -559,8 +560,48 @@ namespace ctml {
* and "" , for no conversion. The default value is "",
* which implies that no conversion is allowed.
*/
doublereal getFloat(const Cantera::XML_Node& parent, std::string name,
std::string type="");
doublereal getFloat(const Cantera::XML_Node& parent, const std::string &name,
const std::string type="");
//! Get an optional floating-point value from a child element.
/*!
* Returns a doublereal value for the child named 'name' of element 'parent'. If
* 'type' is supplied and matches a known unit type, unit
* conversion to SI will be done if the child element has an attribute
* 'units'.
*
*
*
* Example:
*
* Code snipet:
* @verbatim
const XML_Node &State_XMLNode;
doublereal pres = OneAtm;
bool exists = getOptionalFloat(State_XMLNode, "pressure", pres, "toSI");
@endverbatim
*
* reads the corresponding XML file:
* @verbatim
<state>
<pressure units="Pa"> 101325.0 </pressure>
<\state>
@endverbatim
*
* @param parent reference to the XML_Node object of the parent XML element
* @param name Name of the XML child element
* @param fltRtn Float Return. It will be overridden if the XML
* element exists.
* @param type String type. Currently known types are "toSI"
* and "actEnergy",
* and "" , for no conversion. The default value is "",
* which implies that no conversion is allowed.
*
* @return returns true if the child element named "name" exists
*/
bool getOptionalFloat(const Cantera::XML_Node& parent, const std::string &name,
doublereal &fltRtn, const std::string type="");
//! Get a vector of floating-point values from a child element.
/*!

59
Cantera/src/thermo/HMWSoln.cpp
View file

@ -29,6 +29,7 @@
#include "ThermoFactory.h"
#include "WaterProps.h"
#include "PDSS_Water.h"
#include <cmath>
#include <cstdlib>
@ -75,7 +76,7 @@ namespace Cantera {
MC_apCut_(0.0),
MC_bpCut_(0.0),
MC_cpCut_(0.0),
CROP_ln_gamma_o_min(-10.0),
CROP_ln_gamma_o_min(-6.0),
CROP_ln_gamma_o_max(3.0),
CROP_ln_gamma_k_min(-5.0),
CROP_ln_gamma_k_max(15.0),
@ -132,7 +133,7 @@ namespace Cantera {
MC_apCut_(0.0),
MC_bpCut_(0.0),
MC_cpCut_(0.0),
CROP_ln_gamma_o_min(-10.0),
CROP_ln_gamma_o_min(-6.0),
CROP_ln_gamma_o_max(3.0),
CROP_ln_gamma_k_min(-5.0),
CROP_ln_gamma_k_max(15.0),
@ -183,7 +184,7 @@ namespace Cantera {
MC_apCut_(0.0),
MC_bpCut_(0.0),
MC_cpCut_(0.0),
CROP_ln_gamma_o_min(-10.0),
CROP_ln_gamma_o_min(-6.0),
CROP_ln_gamma_o_max(3.0),
CROP_ln_gamma_k_min(-5.0),
CROP_ln_gamma_k_max(15.0),
@ -240,7 +241,7 @@ namespace Cantera {
MC_apCut_(0.0),
MC_bpCut_(0.0),
MC_cpCut_(0.0),
CROP_ln_gamma_o_min(-10.0),
CROP_ln_gamma_o_min(-6.0),
CROP_ln_gamma_o_max(3.0),
CROP_ln_gamma_k_min(-5.0),
CROP_ln_gamma_k_max(15.0),
@ -400,6 +401,7 @@ namespace Cantera {
CROP_ln_gamma_o_max = b.CROP_ln_gamma_o_max;
CROP_ln_gamma_k_min = b.CROP_ln_gamma_k_min;
CROP_ln_gamma_k_max = b.CROP_ln_gamma_k_max;
CROP_speciesCropped_ = b.CROP_speciesCropped_;
m_CounterIJ = b.m_CounterIJ;
m_molalitiesCropped = b.m_molalitiesCropped;
m_molalitiesAreCropped= b.m_molalitiesAreCropped;
@ -473,7 +475,7 @@ namespace Cantera {
MC_apCut_(0.0),
MC_bpCut_(0.0),
MC_cpCut_(0.0),
CROP_ln_gamma_o_min(-10.0),
CROP_ln_gamma_o_min(-6.0),
CROP_ln_gamma_o_max(3.0),
CROP_ln_gamma_k_min(-5.0),
CROP_ln_gamma_k_max(15.0),
@ -1761,6 +1763,7 @@ namespace Cantera {
m_gamma_tmp.resize(leng, 0.0);
IMS_lnActCoeffMolal_.resize(m_kk, 0.0);
CROP_speciesCropped_.resize(m_kk, 0);
counterIJ_setup();
}
@ -1823,24 +1826,33 @@ namespace Cantera {
double lnxs = log(xx);
for (int k = 1; k < m_kk; k++) {
CROP_speciesCropped_[k] = 0;
m_lnActCoeffMolal_Unscaled[k] += IMS_lnActCoeffMolal_[k];
if (m_lnActCoeffMolal_Unscaled[k] > (CROP_ln_gamma_k_max)) {
m_lnActCoeffMolal_Unscaled[k] = CROP_ln_gamma_k_max;
if (m_lnActCoeffMolal_Unscaled[k] > (CROP_ln_gamma_k_max- 2.5 *lnxs)) {
CROP_speciesCropped_[k] = 2;
m_lnActCoeffMolal_Unscaled[k] = CROP_ln_gamma_k_max - 2.5 * lnxs;
}
if (m_lnActCoeffMolal_Unscaled[k] < (CROP_ln_gamma_k_min - 2.5 *lnxs)) {
// -1.0 and -1.5 caused multiple solutions
CROP_speciesCropped_[k] = 2;
m_lnActCoeffMolal_Unscaled[k] = CROP_ln_gamma_k_min - 2.5 * lnxs;
}
}
CROP_speciesCropped_[0] = 0;
m_lnActCoeffMolal_Unscaled[0] += (IMS_lnActCoeffMolal_[0] - lnActCoeffMolal0);
if (m_lnActCoeffMolal_Unscaled[0] < CROP_ln_gamma_o_min) {
CROP_speciesCropped_[0] = 2;
m_lnActCoeffMolal_Unscaled[0] = CROP_ln_gamma_o_min;
}
if (m_lnActCoeffMolal_Unscaled[0] > CROP_ln_gamma_o_max) {
CROP_speciesCropped_[0] = 2;
// -0.5 caused multiple solutions
m_lnActCoeffMolal_Unscaled[0] = CROP_ln_gamma_o_max;
}
if (m_lnActCoeffMolal_Unscaled[0] > CROP_ln_gamma_o_max - 0.5 * lnxs) {
CROP_speciesCropped_[0] = 2;
m_lnActCoeffMolal_Unscaled[0] = CROP_ln_gamma_o_max - 0.5 * lnxs;
}
/*
* Now do the pH Scaling
@ -3398,17 +3410,17 @@ namespace Cantera {
*/
s_updatePitzer_dlnMolalityActCoeff_dT();
double xmolSolvent = moleFraction(m_indexSolvent);
double xx = MAX(m_xmolSolventMIN, xmolSolvent);
double lnxs = log(xx);
//double xmolSolvent = moleFraction(m_indexSolvent);
//double xx = MAX(m_xmolSolventMIN, xmolSolvent);
// double lnxs = log(xx);
for (int k = 1; k < m_kk; k++) {
if (m_lnActCoeffMolal_Unscaled[k] >= (CROP_ln_gamma_k_max + lnxs)) {
if (CROP_speciesCropped_[k] == 2) {
m_dlnActCoeffMolaldT_Unscaled[k] = 0.0;
}
}
if (m_lnActCoeffMolal_Unscaled[0] < CROP_ln_gamma_o_min - lnxs) {
if (CROP_speciesCropped_[0]) {
m_dlnActCoeffMolaldT_Unscaled[0] = 0.0;
}
@ -4265,18 +4277,19 @@ namespace Cantera {
*/
s_updatePitzer_d2lnMolalityActCoeff_dT2();
double xmolSolvent = moleFraction(m_indexSolvent);
double xx = MAX(m_xmolSolventMIN, xmolSolvent);
double lnxs = log(xx);
//double xmolSolvent = moleFraction(m_indexSolvent);
//double xx = MAX(m_xmolSolventMIN, xmolSolvent);
//double lnxs = log(xx);
for (int k = 1; k < m_kk; k++) {
if (m_lnActCoeffMolal_Unscaled[k] >= (CROP_ln_gamma_k_max + lnxs)) {
if (CROP_speciesCropped_[k] == 2) {
m_d2lnActCoeffMolaldT2_Unscaled[k] = 0.0;
}
}
if (m_lnActCoeffMolal_Unscaled[0] < CROP_ln_gamma_o_min - lnxs) {
if (CROP_speciesCropped_[0]) {
m_d2lnActCoeffMolaldT2_Unscaled[0] = 0.0;
}
}
/*
* Scale the 2nd derivatives
@ -5153,16 +5166,14 @@ namespace Cantera {
s_updatePitzer_dlnMolalityActCoeff_dP();
double xmolSolvent = moleFraction(m_indexSolvent);
double xx = MAX(m_xmolSolventMIN, xmolSolvent);
double lnxs = log(xx);
for (int k = 1; k < m_kk; k++) {
if (m_lnActCoeffMolal_Unscaled[k] >= (CROP_ln_gamma_k_max + lnxs)) {
if (CROP_speciesCropped_[k] == 2) {
m_dlnActCoeffMolaldP_Unscaled[k] = 0.0;
}
}
if (m_lnActCoeffMolal_Unscaled[0] < CROP_ln_gamma_o_min - lnxs) {
if (CROP_speciesCropped_[0]) {
m_dlnActCoeffMolaldP_Unscaled[0] = 0.0;
}

27
Cantera/src/thermo/HMWSoln.h
View file

@ -3153,7 +3153,8 @@ namespace Cantera {
*/
doublereal IMS_slopegCut_;
//! Parameter in the polyExp cutoff treatment having to do with rate of exp decay
//! Parameter in the polyExp cutoff treatment having to do with
//! rate of exp decay
doublereal IMS_dgCut_;
//! Parameter in the polyExp cutoff treatment having to do with rate of exp decay
@ -3199,6 +3200,18 @@ namespace Cantera {
doublereal CROP_ln_gamma_k_min;
doublereal CROP_ln_gamma_k_max;
//! This is a boolean-type vector indicating whether
//! a species's activity coefficient is in the cropped regime
/*!
*
* 0 = Not in cropped regime
* 1 = In a transition regime where it is altered but there
* still may be a temperature or pressure dependence
* 2 = In a cropped regime where there is no temperature
* or pressure dependence
*/
mutable std::vector<int> CROP_speciesCropped_;
//! Local error routine
/*!
@ -3209,7 +3222,8 @@ namespace Cantera {
//! Initialize all of the species - dependent lengths in the object
void initLengths();
//! Apply the current phScale to a set of activity Coefficients or activities
//! Apply the current phScale to a set of activity Coefficients or
//! activities
/*!
* See the Eq3/6 Manual for a thorough discussion.
*
@ -3446,7 +3460,14 @@ namespace Cantera {
* containing the
* neutral - cation - anion interaction
*/
void readXMLZetaCation(XML_Node &BinSalt);
void readXMLZetaCation(const XML_Node &BinSalt);
//! Process an XML node called "croppingCoefficients"
//! for the cropping coefficients values
/*!
* @param acNode Activity Coefficient XML Node
*/
void readXMLCroppingCoefficients(const XML_Node &acNode);
//! Precalculate the IMS Cutoff parameters for typeCutoff = 2
void calcIMSCutoffParams_();

44
Cantera/src/thermo/HMWSoln_input.cpp
View file

@ -902,7 +902,7 @@ namespace Cantera {
* This node contains all of the parameters necessary to describe
* the ternary interactions between a neutral, a cation and an anion
*/
void HMWSoln::readXMLZetaCation(XML_Node &BinSalt) {
void HMWSoln::readXMLZetaCation(const XML_Node &BinSalt) {
string xname = BinSalt.name();
if (xname != "zetaCation") {
throw CanteraError("HMWSoln::readXMLZetaCation",
@ -1002,7 +1002,35 @@ namespace Cantera {
}
}
// Process an XML node called "croppingCoefficients"
// for the cropping coefficients values
/*
* @param acNode Activity Coefficient XML Node
*/
void HMWSoln::readXMLCroppingCoefficients(const XML_Node &acNode) {
if (acNode.hasChild("croppingCoefficients")) {
XML_Node &cropNode = acNode.child("croppingCoefficients");
if (cropNode.hasChild("ln_gamma_k_min")) {
XML_Node &gkminNode = cropNode.child("ln_gamma_k_min");
getOptionalFloat(gkminNode, "pureSolventValue", CROP_ln_gamma_k_min);
}
if (cropNode.hasChild("ln_gamma_k_max")) {
XML_Node &gkmaxNode = cropNode.child("ln_gamma_k_max");
getOptionalFloat(gkmaxNode, "pureSolventValue", CROP_ln_gamma_k_max);
}
if (cropNode.hasChild("ln_gamma_o_min")) {
XML_Node &gominNode = cropNode.child("ln_gamma_o_min");
getOptionalFloat(gominNode, "pureSolventValue", CROP_ln_gamma_o_min);
}
if (cropNode.hasChild("ln_gamma_o_max")) {
XML_Node &gomaxNode = cropNode.child("ln_gamma_o_max");
getOptionalFloat(gomaxNode, "pureSolventValue", CROP_ln_gamma_o_max);
}
}
}
/*
* Initialization routine for a HMWSoln phase.
@ -1482,10 +1510,11 @@ namespace Cantera {
}
if (jmap > -1) {
const XML_Node& sp = *xspecies[jmap];
if (sp.hasChild("stoichIsMods")) {
double val = getFloat(sp, "stoichIsMods");
m_speciesCharge_Stoich[k] = val;
}
getOptionalFloat(sp, "stoichIsMods", m_speciesCharge_Stoich[k]);
// if (sp.hasChild("stoichIsMods")) {
// double val = getFloat(sp, "stoichIsMods");
//m_speciesCharge_Stoich[k] = val;
//}
}
}
@ -1513,7 +1542,8 @@ namespace Cantera {
}
}
}
/*
* Loop through the children getting multiple instances of
* parameters
@ -1547,6 +1577,8 @@ namespace Cantera {
}
}
// Go look up the optional Cropping parameters
readXMLCroppingCoefficients(acNode);
}

4
Cantera/src/thermo/SurfPhase.cpp
View file

@ -454,8 +454,8 @@ namespace Cantera {
void SurfPhase::setStateFromXML(const XML_Node& state) {
if (state.hasChild("temperature")) {
double t = getFloat(state, "temperature", "temperature");
double t;
if (getOptionalFloat(state, "temperature", t, "temperature")) {
setTemperature(t);
}