kinetics.h

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/**********************************************************************
Copyright (C) 2005 by Chris Morley

This file is part of the Open Babel project.
For more information, see <http://openbabel.org/>

This program is free software; you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation version 2 of the License.

This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
***********************************************************************/
#ifndef OB_KINETICS_H
#define OB_KINETICS_H

#include <openbabel/generic.h>

namespace OpenBabel
{

const unsigned RateData = 55555;
const unsigned ThermoData = 55556;


class OBRateData : public OBGenericData
{
protected:
 double Rates[3];
 double LoRates[3];
 double TroeParams[4];
 std::map<std::string,double> Efficiencies;
public:
 virtual OBGenericData* Clone(OBBase* parent) const{return new OBRateData(*this);}
 enum rate_type {A, n, E};
 enum reaction_type {ARRHENIUS=55555, LINDERMANN, TROE, SRI, THREEBODY};
 reaction_type ReactionType;
 OBRateData():OBGenericData("Rate data", RateData)
 {
 Rates[0]=Rates[1]=Rates[2]=0;
 LoRates[0]=LoRates[1]=LoRates[2]=0;
 TroeParams[0]=TroeParams[1]=TroeParams[2]=TroeParams[3]=0;
 ReactionType = ARRHENIUS;
 }

 double GetRate(rate_type n) const
 {
 return Rates[n];
 }

 void SetRate(rate_type n, const double val)
 {
 if(n<3)
 Rates[n] = val;
 }

 double GetLoRate(rate_type n) const
 {
 return LoRates[n];
 }

 void SetLoRate(rate_type n, const double val)
 {
 if(n<3)
 LoRates[n] = val;
 }

 double GetTroeParam(int n) const
 {
 return TroeParams[n];
 }

 void SetTroeParams(int n, const double val)
 {
 if(n<4)
 TroeParams[n] = val;
 }

 void SetEfficiency(std::string id, double Eff)
 {
 Efficiencies[id] = Eff;
 }

 double GetEfficiency(std::string id)
 {
 return Efficiencies[id]; //will be 0 if not found
 }

 bool GetNextEff(std::string& id, double& Eff)
 {
 //Supply id empty to begin, then id is the*last* id
 std::map<std::string, double>::iterator itr;
 if(id.empty())
 itr = Efficiencies.begin();
 else
 {
 itr = Efficiencies.find(id);
 if(itr!=Efficiencies.end())
 ++itr;
 }
 if(itr==Efficiencies.end())
 return false;
 id = itr->first;
 Eff = itr->second;
 return true;
 }
};

//******************************************************************************

class OBNasaThermoData : public OBGenericData
{
protected:
 double Coeffs[14];
 double LoT, MidT, HiT;
 char phase;
public:
 OBNasaThermoData(): LoT(300),MidT(1000),HiT(3000),phase('G')
 { _type = ThermoData; _attr = "Nasa thermo data";}

 virtual OBGenericData* Clone(OBBase* parent) const{return new OBNasaThermoData(*this);}

 double GetCoeff(unsigned n) const
 {
 return Coeffs[n];
 }

 void SetCoeff(unsigned n, const double val)
 {
 if(n<14)
 Coeffs[n] = val;
 }
 double GetLoT() const {return LoT;}
 double GetMidT() const {return MidT;}
 double GetHiT() const {return HiT;}
 void SetLoT(double val){LoT=val;}
 void SetMidT(double val){MidT=val;}
 void SetHiT(double val){HiT=val;}

 char GetPhase() const {return phase;}
 void SetPhase(char ph){phase=ph;}
};

} //namespace OpenBabel

#endif //OB_KINETICS_H