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