kinetics.h

00001 /**********************************************************************
00002 Copyright (C) 2005 by Chris Morley
00003  
00004 This file is part of the Open Babel project.
00005 For more information, see <http://openbabel.sourceforge.net/>
00006  
00007 This program is free software; you can redistribute it and/or modify
00008 it under the terms of the GNU General Public License as published by
00009 the Free Software Foundation version 2 of the License.
00010  
00011 This program is distributed in the hope that it will be useful,
00012 but WITHOUT ANY WARRANTY; without even the implied warranty of
00013 MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
00014 GNU General Public License for more details.
00015 ***********************************************************************/
00016 #ifndef OB_KINETICS_H
00017 #define OB_KINETICS_H
00018 
00019 #include <openbabel/generic.h>
00020 
00021 namespace OpenBabel
00022 {
00023 
00024 const unsigned RateData = 55555;
00025 const unsigned ThermoData = 55556;
00026 
00029 
00036 class OBRateData : public OBGenericData
00037 {
00038 protected:
00039   double Rates[3];
00040   double LoRates[3];
00041   double TroeParams[4];
00042   std::map<std::string,double> Efficiencies;
00043 public:
00044   virtual OBGenericData* Clone(OBBase* parent) const{return new OBRateData(*this);}
00045   enum rate_type {A, n, E};
00046   enum reaction_type {ARRHENIUS=55555, LINDERMANN, TROE, SRI, THREEBODY};
00047   reaction_type ReactionType;
00048   OBRateData():OBGenericData("Rate data", RateData)
00049   {     
00050     Rates[0]=Rates[1]=Rates[2]=0;
00051     LoRates[0]=LoRates[1]=LoRates[2]=0;
00052     TroeParams[0]=TroeParams[1]=TroeParams[2]=TroeParams[3]=0;
00053     ReactionType = ARRHENIUS;
00054   }
00055 
00056   double GetRate(rate_type n) const
00057   {
00058     return Rates[n];
00059   }
00060 
00061   void SetRate(rate_type n, const double val)
00062   {
00063     if(n<3)
00064       Rates[n] = val;
00065   }
00066 
00067   double GetLoRate(rate_type n) const
00068   {
00069     return LoRates[n];
00070   }
00071 
00072   void SetLoRate(rate_type n, const double val)
00073   {
00074     if(n<3)
00075       LoRates[n] = val;
00076   }
00077 
00078   double GetTroeParam(int n) const
00079   {
00080     return TroeParams[n];
00081   }
00082 
00083   void SetTroeParams(int n, const double val)
00084   {
00085     if(n<4)
00086       TroeParams[n] = val;
00087   }
00088   
00089   void SetEfficiency(std::string id, double Eff)
00090   {
00091     Efficiencies[id] = Eff;
00092   }
00093   
00094   double GetEfficiency(std::string id)
00095   {
00096     return Efficiencies[id]; //will be 0 if not found
00097   }
00098 
00099   bool GetNextEff(std::string& id, double& Eff)
00100   {
00101     //Supply id empty to begin, then id is the*last* id
00102     std::map<std::string, double>::iterator itr;
00103     if(id.empty())
00104       itr = Efficiencies.begin();
00105     else
00106     {
00107       itr = Efficiencies.find(id);
00108       if(itr!=Efficiencies.end())
00109         ++itr;
00110     }
00111     if(itr==Efficiencies.end())
00112       return false;
00113     id    = itr->first;
00114     Eff = itr->second;
00115     return true;
00116   }
00117 };
00118 
00119 //******************************************************************************
00122 
00134 class OBNasaThermoData : public OBGenericData
00135 {
00136 protected:
00137   double Coeffs[14];
00138   double LoT, MidT, HiT;
00139   char phase;
00140 public:
00141   OBNasaThermoData(): LoT(300),MidT(1000),HiT(3000),phase('G')
00142   {     _type = ThermoData;     _attr = "Nasa thermo data";}
00143   
00144   virtual OBGenericData* Clone(OBBase* parent) const{return new OBNasaThermoData(*this);}
00145 
00146   double GetCoeff(unsigned n) const
00147   {
00148     return Coeffs[n];
00149   }
00150 
00151   void SetCoeff(unsigned n, const double val)
00152   {
00153     if(n<14)
00154       Coeffs[n] = val;
00155   }
00156   double GetLoT() const {return LoT;}
00157   double GetMidT() const {return MidT;}
00158   double GetHiT() const {return HiT;}
00159   void SetLoT(double val){LoT=val;}
00160   void SetMidT(double val){MidT=val;}
00161   void SetHiT(double val){HiT=val;}
00162 
00163   char GetPhase() const {return phase;}
00164   void SetPhase(char ph){phase=ph;} 
00165 };
00166 
00167 } //namespace OpenBabel
00168 
00169 #endif //OB_KINETICS_H
00170