chem/KPP/kpp/kpp-2.1/util/dFun_dRcoeff.m

   1 % ------------------------------------------------------------------------------
   2 % Subroutine for the derivative of Fun with respect to rate coefficients
   3 % -----------------------------------------------------------------------------
   4
   5 DFDR = function dFun_dRcoeff( V, F, NCOEFF, JCOEFF )
   6
   7 % V/F - Concentrations of variable/fixed species
   8 % NCOEFF - the number of rate coefficients with respect to which we differentiate
   9 % JCOEFF - a vector of integers containing the indices of reactions (rate
  10 %          coefficients) with respect to which we differentiate
  11 %      INTEGER JCOEFF(NCOEFF)
  12 % DFDR  - a matrix containg derivative values; specifically,
  13 %         column j contains d Fun(1:KPP_NVAR) / d RCT( JCOEFF(j) )
  14 %         for each 1 <= j <= NCOEFF
  15 %         This matrix is stored in a column-wise linearized format
  16 %      KPP_REAL DFDR(KPP_NVAR*NCOEFF)
  17
  18 % A_RPROD - Local vector with reactant products
  19 % Compute the reactant products of all reactions
  20       A_RPROD = ReactantProd ( V, F );
  21
  22 % Compute the derivatives by multiplying column JCOEFF(j) of the stoichiometric matrix with A_RPROD
  23       for j=1:NCOEFF
  24 %                  Initialize the j-th column of derivative matrix to zero
  25          for i=1:KPP_NVAR
  26            DFDR(i+KPP_NVAR*(j-1)) = 0.0;
  27          end
  28 %                  Column JCOEFF(j) in the stoichiometric matrix times the
  29 %                  reactant product  of the JCOEFF(j)-th reaction
  30 %                  give the j-th column of the derivative matrix
  31          aj = A_RPROD(JCOEFF(j));
  32          for k=CCOL_STOICM(JCOEFF(j)):CCOL_STOICM(JCOEFF(j)+1)-1
  33            DFDR(IROW_STOICM(k)+KPP_NVAR*(j-1)) = STOICM(k)*aj;
  34          end
  35       end
  36
  37 return % dFun_dRcoeff