source: palm/trunk/UTIL/chemistry/gasphase_preproc/kpp/int/oldies/ros2.c @ 3359

        #define MAX(a,b) ((a) >= (b)) ?(a):(b)
        #define MIN(b,c) ((b) <  (c)) ?(b):(c)  
        #define abs(x)   ((x) >=  0 ) ?(x):(-x) 
        #define dabs(y)  (double)abs(y) 
        #define DSQRT(d) (double)pow(d,0.5)
        #define signum(x)((x) >=  0 ) ?(1):(-1)



        void (*forfun)(int,KPP_REAL,KPP_REAL [],KPP_REAL []);
        void (*forjac)(int,KPP_REAL,KPP_REAL [],KPP_REAL []);



 
void FUNC_CHEM(int N,KPP_REAL T,KPP_REAL Y[NVAR],KPP_REAL P[NVAR])
        {
         KPP_REAL Told;
         Told = TIME;
         TIME = T;
         Update_SUN();
         Update_RCONST();
         Fun( Y, FIX, RCONST, P );
         TIME = Told;
        }
 
void JAC_CHEM(int N,KPP_REAL T,KPP_REAL Y[NVAR],KPP_REAL J[LU_NONZERO])
        {
         KPP_REAL Told;
         Told = TIME;
         TIME = T;
         Update_SUN();
         Update_RCONST();
         Jac_SP( Y, FIX, RCONST, J );
         TIME = Told;
        }  
                                                                                                                         




       INTEGRATE(KPP_REAL TIN,KPP_REAL TOUT )
        {
 
         /*  TIN - Start Time   */
         /*  TOUT - End Time     */


         int INFO[5];
         forfun = &FUNC_CHEM;
         forjac = &JAC_CHEM;    
         INFO[0] = Autonomous;
         ROS2(NVAR,TIN,TOUT,STEPMIN,STEPMAX,STEPMIN,VAR,ATOL
         ,RTOL,INFO,forfun,forjac);
 
        }
 
 
int ROS2(int N,KPP_REAL T, KPP_REAL Tnext,KPP_REAL Hmin,KPP_REAL Hmax,
   KPP_REAL Hstart,KPP_REAL y[NVAR],KPP_REAL AbsTol[NVAR],KPP_REAL RelTol[NVAR],
   int INFO[5],void (*forfun)(int,KPP_REAL,KPP_REAL [],KPP_REAL []),
   void (*forjac)(int,KPP_REAL,KPP_REAL [],KPP_REAL []) )
   {
     
                                                                                
/*
     All the arguments aggree with the KPP syntax.

  INPUT ARGUMENTS:
     y = Vector of (NVAR) concentrations, contains the
         initial values on input
     [T, Tnext] = the integration interval
     Hmin, Hmax = lower and upper bounds for the selected step-size.
          Note that for Step = Hmin the current computed
          solution is unconditionally accepted by the error
          control mechanism.
     AbsTol, RelTol = (NVAR) dimensional vectors of
          componentwise absolute and relative tolerances.
     FUNC_CHEM = name of routine of derivatives. KPP syntax.
          See the header below.
     JAC_CHEM = name of routine that computes the Jacobian, in
          sparse format. KPP syntax. See the header below.
     Info(1) = 1  for  autonomous   system
             = 0  for nonautonomous system

  OUTPUT ARGUMENTS:
     y = the values of concentrations at Tend.
     T = equals Tend on output.
     Info(2) = # of FUNC_CHEM calls.
     Info(3) = # of JAC_CHEM calls.
     Info(4) = # of accepted steps.
     Info(5) = # of rejected steps.
*/
 
      KPP_REAL K1[NVAR], K2[NVAR], K3[NVAR], K4[NVAR];
      KPP_REAL F1[NVAR], JAC[LU_NONZERO];
      KPP_REAL ghinv , uround , dround , c43 , tau;
      KPP_REAL ynew[NVAR];
      KPP_REAL H, Hold, Tplus;
      KPP_REAL ERR, factor, facmax;
      int n,nfcn,njac,Naccept,Nreject,i,j,ier;
      char IsReject,Autonomous;
                                                                            
      KPP_REAL gamma, m1, m2, alpha, beta, delta, theta, g[NVAR], x[NVAR];
 
/*     Initialization of counters, etc.       */
      Autonomous = (INFO[0] == 1);         
      uround = (double)(1e-15);               

      dround = DSQRT(uround);
      c43 = (double)(- 8.e0/3.e0);
      H = MAX( (double)1.e-8, Hmin );
      Tplus = T;
      IsReject = 0;
      Naccept  = 0;
      Nreject  = 0;
      nfcn     = 0;
      njac     = 0;
      gamma = (double)(1.e0 + 1.e0/DSQRT(2.e0));
 
/* === Starting the time loop ===     */
 while(T < Tnext)
 {
 ten :     
     Tplus = T + H;

     if ( Tplus > Tnext )
      {
        H = Tnext - T;
        Tplus = Tnext;
      }

     (*forjac)(NVAR, T, y,JAC );               

     njac = njac+1;
     ghinv = (double)(-1.0e0/(gamma*H));
     
     
     
     for(j=0;j<NVAR;j++)
        JAC[LU_DIAG[j]] = JAC[LU_DIAG[j]] + ghinv;
      


     ier = KppDecomp (JAC);

     if ( ier != 0)
     {
      if( H > Hmin ) 
      {
       H = (double)(5.0e-1*H); 
       goto ten;           
      }
     else
       printf("IER <> 0 , H = %d", H);
       
     }/* main ier if ends*/     
                

     (*forfun)(NVAR , T, y, F1 ) ;              



                                                                                                                            

 
/* ====== NONAUTONOMOUS CASE ===============   */
       if(Autonomous == 0) 
       {
         tau =( dround*MAX ((double)1.0e-6, dabs(T)) *signum(T) );
         (*forfun)(NVAR, T+tau, y, K2);
         nfcn=nfcn+1;
         
         for(j = 0;j<NVAR;j++)
             K3[j] = ( K2[j]-F1[j] )/tau;
          
 
/* ----- STAGE 1 (NON-AUTONOMOUS) -----   */

         delta = (double)(gamma*H);
         
         for(j = 0;j<NVAR;j++)
             K1[j] =  F1[j] + delta*K3[j];
         
         KppSolve (JAC, K1);
 

/* ----- STAGE 2  (NON-AUTONOMOUS) -----   */
         alpha = (double)(- 1.e0/gamma);
         for(j = 0;j<NVAR;j++)
             ynew[j] = y[j] + alpha*K1[j];
         
 
         (*forfun)(NVAR, T+H, ynew, F1);
         nfcn=nfcn+1;
         beta = (double)(2.e0/(gamma*H));
         delta = (double)(-gamma*H);
         for(j = 0;j<NVAR;j++)
             K2[j] = F1[j] + beta*K1[j] + delta*K3[j];
         
         KppSolve (JAC, K2);
    
       }/* if for non - autonomous case ends here  */   
 
/* ====== AUTONOMOUS CASE ===============    */
       else
       {
 
/* ----- STAGE 1 (AUTONOMOUS) -----   */
         for(j = 0;j<NVAR;j++)
             K1[j] =  F1[j];
         
         KppSolve (JAC, K1);
 
/* ----- STAGE 2  (AUTONOMOUS) -----  */
         alpha = (double)(- 1.e0/gamma);
       
         for(j = 0;j<NVAR;j++)
             ynew[j] = y[j] + alpha*K1[j];
       
         (*forfun)(NVAR, T+H, ynew, F1);

         nfcn=nfcn+1;
         beta = (double)(2.e0/(gamma*H));
         for(j = 0;j < NVAR;j++)
             K2[j] = F1[j] + beta*K1[j];
       
         KppSolve (JAC, K2);
       
       }/* else autonomous case ends here */
       
 
                                                                                                            
/* ---- The Solution ---  */
       m1 = (double)(-3.e0/(2.e0*gamma));
       m2 = (double)(-1.e0/(2.e0*gamma));
       for(j = 0;j<NVAR;j++)
          ynew[j] = y[j] + m1*K1[j] + m2*K2[j];
       
 
 
/* ====== Error estimation ========    */
 
        ERR=(double)0.e0;
        theta = (double)(1.e0/(2.e0*gamma));
        
        for(i=0;i<NVAR;i++)
        {
           g[i] = AbsTol[i] + RelTol[i]*dabs(ynew[i]);
           ERR = (double)( ERR + pow( ( theta*(K1[i]+K2[i])/g[i] ) , 2.0 ) );
        }
         ERR = MAX( uround, DSQRT( ERR/NVAR ) );
 
/* ======= Choose the stepsize ==================  */
 
 
        factor = (double)(0.9/pow( ERR,(1.e0/2.e0) ));
        if (IsReject == 1) 
            facmax=(double)1.0;
        
        else
            facmax=(double)10.0;
        
        
        factor =(double) MAX( 1.0e-1, MIN(factor,facmax) );
        Hold = H;
        H = (double)MIN( Hmax, MAX(Hmin,factor*H) );
                                                                                                
/* ======= Rejected/Accepted Step ==================  */
 
 
        if( (ERR>1) && (Hold>Hmin) )
        {
         IsReject = 1;
         Nreject = Nreject + 1;
        }               
        else
        {
         IsReject = 0;
         for(i=0;i<NVAR;i++)
         {
          y[i] = ynew[i];
         }
        T = Tplus;
        Naccept = Naccept+1;    
 
        }/*  else ends here */

 
 
 
 
/* ======= End of the time loop =================    */
  
 }    /*      while loop (T < Tnext) ends here    */ 
 
 
/* ======= Output Information ================      */
      INFO[1] = nfcn;
      INFO[2] = njac;
      INFO[3] = Naccept;
      INFO[4] = Nreject;

      return 0; 
        
  } /* function ros2 ends here   */