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cleanup

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This commit is contained in:
Dave Goodwin 2005-07-26 03:56:34 +00:00
parent 95dc86cd2c
commit d2779ddec7
11 changed files with 508 additions and 496 deletions
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2
Cantera/src/EdgeKinetics.h
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@ -47,7 +47,7 @@ namespace Cantera {
doublereal m_logp0, m_logc0;
array_fp m_ropf, m_ropr, m_ropnet;
array_fp m_rfn_low, m_rfn_high;
//array_fp m_rfn_low, m_rfn_high;
bool m_ROP_ok;
doublereal m_temp, m_logtemp;

23
Cantera/src/InterfaceKinetics.cpp
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@ -16,15 +16,10 @@
#include "SurfPhase.h"
#include "ReactionData.h"
//#include "StoichManager.h"
#include "RateCoeffMgr.h"
#include "ImplicitSurfChem.h"
//#include <iostream>
//using namespace std;
namespace Cantera {
//////////////////////////////////////////////////////////////////
@ -138,7 +133,7 @@ namespace Cantera {
vector_fp& m_rkc = m_kdata->m_rkcn;
fill(m_rkc.begin(), m_rkc.end(), 0.0);
static vector_fp mu(nTotalSpecies());
//static vector_fp mu(nTotalSpecies());
if (m_nrev > 0) {
int n, nsp, k, ik=0;
@ -608,7 +603,7 @@ namespace Cantera {
// operations common to all reaction types
installReagents( r );
installGroups(reactionNumber(), r.rgroups, r.pgroups);
//installGroups(reactionNumber(), r.rgroups, r.pgroups);
incrementRxnCount();
m_rxneqn.push_back(r.equation);
}
@ -749,13 +744,13 @@ namespace Cantera {
}
void InterfaceKinetics::installGroups(int irxn,
const vector<grouplist_t>& r, const vector<grouplist_t>& p) {
if (!r.empty()) {
m_rgroups[reactionNumber()] = r;
m_pgroups[reactionNumber()] = p;
}
}
//void InterfaceKinetics::installGroups(int irxn,
// const vector<grouplist_t>& r, const vector<grouplist_t>& p) {
// if (!r.empty()) {
// m_rgroups[reactionNumber()] = r;
// m_pgroups[reactionNumber()] = p;
// }
//}
/**
* Prepare the class for the addition of reactions. This function

19
Cantera/src/InterfaceKinetics.h
View file

@ -48,7 +48,7 @@ namespace Cantera {
doublereal m_logp0, m_logc0;
array_fp m_ropf, m_ropr, m_ropnet;
array_fp m_rfn_low, m_rfn_high;
//array_fp m_rfn_low, m_rfn_high;
bool m_ROP_ok;
doublereal m_temp, m_logtemp;
@ -311,10 +311,10 @@ namespace Cantera {
void updateROP();
const vector<grouplist_t>& reactantGroups(int i)
{ return m_rgroups[i]; }
const vector<grouplist_t>& productGroups(int i)
{ return m_pgroups[i]; }
//const vector<grouplist_t>& reactantGroups(int i)
// { return m_rgroups[i]; }
//const vector<grouplist_t>& productGroups(int i)
// { return m_pgroups[i]; }
void _update_rates_T();
void _update_rates_phi();
@ -325,6 +325,7 @@ namespace Cantera {
vector_fp m_grt;
protected:
/**
* m_kk here is the number of species in all of the phases
* that participate in the kinetics mechanism.
@ -361,8 +362,8 @@ namespace Cantera {
*/
int m_nrev;
map<int, vector<grouplist_t> > m_rgroups;
map<int, vector<grouplist_t> > m_pgroups;
// map<int, vector<grouplist_t> > m_rgroups;
//map<int, vector<grouplist_t> > m_pgroups;
vector<int> m_rxntype;
@ -426,8 +427,8 @@ namespace Cantera {
void addGlobalReaction(const ReactionData& r);
void installReagents(const ReactionData& r);
void installGroups(int irxn, const vector<grouplist_t>& r,
const vector<grouplist_t>& p);
//void installGroups(int irxn, const vector<grouplist_t>& r,
// const vector<grouplist_t>& p);
void updateKc();
void registerReaction(int rxnNumber, int type, int loc) {

4
Cantera/src/Kinetics.h
View file

@ -668,12 +668,12 @@ namespace Cantera {
}
virtual const vector<grouplist_t>& reactantGroups(int i) {
err("reactantGroups");
//err("reactantGroups");
return m_dummygroups;
}
virtual const vector<grouplist_t>& productGroups(int i) {
err("productGroups");
//err("productGroups");
return m_dummygroups;
}

17
Cantera/src/ReactionStoichMgr.cpp
View file

@ -121,36 +121,43 @@ namespace Cantera {
getCreationRates(int nsp, const doublereal* ropf,
const doublereal* ropr, doublereal* c) {
// zero out the output array
fill(c, c + nsp, 0.0);
fill(c, c + nsp, 0.0);
m_revproducts->incrementSpecies(ropf, c);
m_irrevproducts->incrementSpecies(ropf, c);
// the forward direction creates product species
m_revproducts->incrementSpecies(ropf, c);
m_irrevproducts->incrementSpecies(ropf, c);
// the reverse direction creates reactant species
m_reactants->incrementSpecies(ropr, c);
// the reverse direction creates reactant species
m_reactants->incrementSpecies(ropr, c);
}
void ReactionStoichMgr::
getDestructionRates(int nsp, const doublereal* ropf,
const doublereal* ropr, doublereal* d) {
fill(d, d + nsp, 0.0);
// the reverse direction destroys products in reversible reactions
m_revproducts->incrementSpecies(ropr, d);
// the forward direction destroys reactants
m_reactants->incrementSpecies(ropf, d);
}
void ReactionStoichMgr::
getNetProductionRates(int nsp, const doublereal* ropnet, doublereal* w) {
fill(w, w + nsp, 0.0);
// products are created for positive net rate of progress
m_revproducts->incrementSpecies(ropnet, w);
m_irrevproducts->incrementSpecies(ropnet, w);
// reactants are destroyed for positive net rate of progress
m_reactants->decrementSpecies(ropnet, w);
}
void ReactionStoichMgr::
getReactionDelta(int nr, const doublereal* g, doublereal* dg) {
fill(dg, dg + nr, 0.0);
// products add
m_revproducts->incrementReactions(g, dg);
m_irrevproducts->incrementReactions(g, dg);
// reactants subtract
m_reactants->decrementReactions(g, dg);
}

1
Cantera/src/ReactionStoichMgr.h
View file

@ -224,7 +224,6 @@ namespace Cantera {
StoichManagerN* m_reactants;
StoichManagerN* m_revproducts;
StoichManagerN* m_irrevproducts;
// StoichManagerN* m_global;
vector_fp m_dummy;
};
}

922
Cantera/src/StoichManager.h
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File diff suppressed because it is too large Load diff

6
Cantera/src/converters/CKParser.cpp
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@ -6,7 +6,10 @@
// Copyright 2001 California Institute of Technology
//
// $Log$
// Revision 1.17 2005-07-25 03:51:21 dggoodwin
// Revision 1.18 2005-07-26 03:56:35 dggoodwin
// cleanup
//
// Revision 1.17 2005/07/25 03:51:21 dggoodwin
// now recognizes the FORD keyword
//
// Revision 1.16 2005/01/07 10:26:43 dggoodwin
@ -953,7 +956,6 @@ next:
}
Reaction rxn;
cout << "new rxn, fwdOrder size = " << rxn.fwdOrder.size() << endl;
vector<string> cm;
bool ok = true;

6
Cantera/src/converters/Reaction.h
View file

@ -109,7 +109,10 @@ namespace ckr {
/// A class for reactions.
// Note: if you add data items to this class, be sure to update
// the copy constructor and the assignment operator !
class Reaction {
public:
@ -179,7 +182,6 @@ namespace ckr {
/// Reaction number.
int number;
/**
* list of species that participate as reactants,

3
Cantera/src/converters/ck2ct.cpp
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@ -276,11 +276,8 @@ namespace pip {
}
// reaction orders
cout << "checking for rxn orders..." << endl;
int nord = static_cast<int>(rxn.fwdOrder.size());
cout << nord << endl;
if (nord > 0) {
cout << "processing order..." << endl;
map<string, double>::const_iterator b = rxn.fwdOrder.begin(),
e = rxn.fwdOrder.end();
string estr = "";

1
winconfig.h
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@ -60,6 +60,7 @@ typedef int ftnlen; // Fortran hidden string length type
// OS X, This used to add some Mac-specific directories to the default
// data file search path.
#define DARWIN 0
#define HAS_SSTREAM
/* #undef HAS_SSTREAM */
// Identify whether the operating system is cygwin's overlay of