int tclcommand_reaction(ClientData data, Tcl_Interp * interp, int argc, char ** argv){
#ifdef REACTIONS
if (argc == 1 ) return tcl_command_reaction_print_usage(interp);
if (argc == 2 ) {
if (ARG1_IS_S("off")) {
reaction.rate=0.0;
mpi_bcast_event(REACTION);
return TCL_OK;
}
if (ARG1_IS_S("print")) {
return tcl_command_reaction_print(interp);
}
}
if( argc!=11 && argc!=13)
return tcl_command_reaction_print_usage(interp);
if(reaction.rate != 0.0) {
Tcl_AppendResult(interp, "Currently a simulation can only contain a single reaction!", (char *) NULL);
return (TCL_ERROR);
}
if(time_step < 0.0) {
Tcl_AppendResult(interp, "Time step needs to be set before setting up a reaction!", (char *) NULL);
return (TCL_ERROR);
}
argc--;
argv++;
while (argc>0){
if (ARG_IS_S(0,"product_type")) {
if (!ARG_IS_I(1,reaction.product_type))
return tcl_command_reaction_print_usage(interp);
argc-=2;
argv+=2;
} else
if (ARG_IS_S(0,"reactant_type")) {
if (!ARG_IS_I(1,reaction.reactant_type))
return tcl_command_reaction_print_usage(interp);
argc-=2;
argv+=2;
} else
if (ARG_IS_S(0,"catalyzer_type")) {
if (!ARG_IS_I(1,reaction.catalyzer_type))
return tcl_command_reaction_print_usage(interp);
argc-=2;
argv+=2;
} else
if (ARG_IS_S_EXACT(0,"range")) {
if (!ARG_IS_D(1,reaction.range))
return tcl_command_reaction_print_usage(interp);
argc-=2;
argv+=2;
} else
if (ARG_IS_S_EXACT(0,"rate")) {
if (!ARG_IS_D(1,reaction.rate))
return tcl_command_reaction_print_usage(interp);
argc-=2;
argv+=2;
} else
if (ARG_IS_S_EXACT(0,"back_rate")) {
if (!ARG_IS_D(1,reaction.back_rate))
return tcl_command_reaction_print_usage(interp);
argc-=2;
argv+=2;
} else {
return tcl_command_reaction_print_usage(interp);
}
}
mpi_bcast_event(REACTION);
return TCL_OK;
#else /* ifdef REACTIONS */
Tcl_AppendResult(interp, "REACTIONS not compiled in!" ,(char *) NULL);
return (TCL_ERROR);
#endif /* ifdef REACTIONS */
}
int tclcommand_reaction(ClientData data, Tcl_Interp * interp, int argc, char ** argv){
#ifdef CATALYTIC_REACTIONS
/* Determine the currently set types, to block the user from
trying to set up multiple reactions */
int react_type, prdct_type, catal_type;
react_type = reaction.reactant_type;
prdct_type = reaction.product_type;
catal_type = reaction.catalyzer_type;
if (argc == 1 ) return tcl_command_reaction_print_usage(interp);
if (argc == 2 ) {
if (ARG1_IS_S("off")) {
/* We only need to set ct_rate to zero and we
do not enter the reaction integration loop */
reaction.ct_rate=0.0;
mpi_setup_reaction();
return TCL_OK;
}
if (ARG1_IS_S("print")) {
return tcl_command_reaction_print(interp);
}
}
if( argc!=11 && argc!=13 && argc!=15 && argc!=17 && argc!=3) {
return tcl_command_reaction_print_usage(interp);
}
if(time_step < 0.0) {
Tcl_AppendResult(interp, "Time step needs to be set before setting up a reaction!", (char *) NULL);
return (TCL_ERROR);
}
argc--;
argv++;
while (argc>0){
if (ARG_IS_S(0,"product_type")) {
if (!ARG_IS_I(1,reaction.product_type))
return tcl_command_reaction_print_usage(interp);
argc-=2;
argv+=2;
}
else if (ARG_IS_S(0,"reactant_type")) {
if (!ARG_IS_I(1,reaction.reactant_type))
return tcl_command_reaction_print_usage(interp);
argc-=2;
argv+=2;
}
else if (ARG_IS_S(0,"catalyzer_type")) {
if (!ARG_IS_I(1,reaction.catalyzer_type))
return tcl_command_reaction_print_usage(interp);
argc-=2;
argv+=2;
}
else if (ARG_IS_S_EXACT(0,"range")) {
if (!ARG_IS_D(1,reaction.range))
return tcl_command_reaction_print_usage(interp);
argc-=2;
argv+=2;
}
else if (ARG_IS_S_EXACT(0,"ct_rate")) {
if (!ARG_IS_D(1,reaction.ct_rate))
return tcl_command_reaction_print_usage(interp);
argc-=2;
argv+=2;
}
else if (ARG_IS_S_EXACT(0,"eq_rate")) {
if (!ARG_IS_D(1,reaction.eq_rate))
return tcl_command_reaction_print_usage(interp);
argc-=2;
argv+=2;
}
else if (ARG_IS_S_EXACT(0,"react_once")) {
if (!ARG_IS_S(1,"on")&&!ARG_IS_S(1,"off")) {
return tcl_command_reaction_print_usage(interp);}
if (ARG_IS_S(1,"on")) reaction.sing_mult = 1;
if (ARG_IS_S(1,"off")) reaction.sing_mult = 0;
argc-=2;
argv+=2;
}
else if (ARG_IS_S_EXACT(0,"swap")) {
#ifndef ROTATION
char buffer[80];
sprintf(buffer, "WARNING: Parameter \"swap\" has no effect when ROTATION is not compiled in.");
Tcl_AppendResult(interp, buffer, (char *)NULL);
#endif
if (ARG_IS_S(1,"on"))
reaction.swap = 1;
else if (ARG_IS_S(1,"off"))
reaction.swap = 0;
else
return tcl_command_reaction_print_usage(interp);
argc-=2;
argv+=2;
} else {
return tcl_command_reaction_print_usage(interp);
}
}
if( reaction.ct_rate < 0.0 ) {
Tcl_AppendResult(interp, "Negative catalytic reaction rate constant is not allowed!", (char *) NULL);
return (TCL_ERROR);
}
if( reaction.eq_rate < 0.0 && fabs(reaction.eq_rate + 1.0) > 0.001 ) {
Tcl_AppendResult(interp, "Negative equilibrium reaction rate contstant is not allowed!", (char *) NULL);
return (TCL_ERROR);
}
if( (reaction.product_type == reaction.reactant_type) || (reaction.product_type == reaction.catalyzer_type) || (reaction.catalyzer_type == reaction.reactant_type) ) {
Tcl_AppendResult(interp, "One particle type cannot be a part more than one reaction species!", (char *) NULL);
return (TCL_ERROR);
}
if ( ((react_type != reaction.reactant_type) || (prdct_type != reaction.product_type) || (catal_type != reaction.catalyzer_type)) && (react_type != prdct_type) ) {
Tcl_AppendResult(interp, "A simulation can only contain a single reaction!", (char *) NULL);
return (TCL_ERROR);
}
mpi_setup_reaction();
return TCL_OK;
#else
Tcl_AppendResult(interp, "CATALYTIC_REACTIONS not compiled in!" ,(char *) NULL);
return (TCL_ERROR);
#endif
}