END_TEST START_TEST(test_parseModel_basic) { doc = parseModel(EXAMPLES_FILENAME("basic.xml"), 0, 1); ck_assert(doc != NULL); model = SBMLDocument_getModel(doc); ck_assert(model != NULL); ck_assert(Model_getNumFunctionDefinitions(model) == 0); ck_assert(Model_getNumUnitDefinitions(model) == 0); ck_assert(Model_getNumCompartmentTypes(model) == 0); ck_assert(Model_getNumSpeciesTypes(model) == 0); ck_assert(Model_getNumCompartments(model) == 1); ck_assert(Model_getNumSpecies(model) == 2); ck_assert(Model_getNumSpeciesWithBoundaryCondition(model) == 0); ck_assert(Model_getNumParameters(model) == 1); ck_assert(Model_getNumInitialAssignments(model) == 0); ck_assert(Model_getNumRules(model) == 0); ck_assert(Model_getNumConstraints(model) == 0); ck_assert(Model_getNumReactions(model) == 2); ck_assert(Model_getNumEvents(model) == 0); CHECK_PARAMETER(model, 0, "k_1"); CHECK_REACTION(model, 0, "R1", "k_1 * S1"); CHECK_REACTION(model, 1, "R2", "k_2 * S2"); }
/* create contents of myResult object */ myResult *create_myResult(Model_t *m, mySpecies *mySp[], myParameter *myParam[], myCompartment *myComp[], double sim_time, double dt, int print_interval) { int i; myResult *result; int num_of_species = Model_getNumSpecies(m); int num_of_parameters = Model_getNumParameters(m); int num_of_compartments = Model_getNumCompartments(m); int end_cycle = get_end_cycle(sim_time, dt); result = (myResult *)malloc(sizeof(myResult)); result->error_code = NoError; result->error_message = NULL; result->num_of_columns_sp = num_of_species; result->num_of_columns_param = num_of_parameters; result->num_of_columns_comp = num_of_compartments; result->num_of_rows = end_cycle / print_interval + 1; result->column_name_time = dupstr("time"); result->column_name_sp = (const char **)malloc(sizeof(char *) * num_of_species); result->column_name_param = (const char **)malloc(sizeof(char *) * num_of_parameters); result->column_name_comp = (const char **)malloc(sizeof(char *) * num_of_compartments); result->values_time = (double *)malloc(sizeof(double) * result->num_of_rows); result->values_sp = (double *)malloc(sizeof(double) * num_of_species * result->num_of_rows); result->values_param = (double *)malloc(sizeof(double) * num_of_parameters * result->num_of_rows); result->values_comp = (double *)malloc(sizeof(double) * num_of_compartments * result->num_of_rows); for(i=0; i<num_of_species; i++){ result->column_name_sp[i] = dupstr(Species_getId(mySp[i]->origin)); } for(i=0; i<num_of_parameters; i++){ result->column_name_param[i] = dupstr(Parameter_getId(myParam[i]->origin)); } for(i=0; i<num_of_compartments; i++){ result->column_name_comp[i] = dupstr(Compartment_getId(myComp[i]->origin)); } return result; }
END_TEST START_TEST(test_parseModel_repressilator) { doc = parseModel(EXAMPLES_FILENAME("repressilator.xml"), 0, 1); ck_assert(doc != NULL); model = SBMLDocument_getModel(doc); ck_assert(model != NULL); ck_assert(Model_getNumFunctionDefinitions(model) == 0); ck_assert(Model_getNumUnitDefinitions(model) == 0); ck_assert(Model_getNumCompartmentTypes(model) == 0); ck_assert(Model_getNumSpeciesTypes(model) == 0); ck_assert(Model_getNumCompartments(model) == 1); ck_assert(Model_getNumSpecies(model) == 6); ck_assert(Model_getNumSpeciesWithBoundaryCondition(model) == 0); ck_assert(Model_getNumParameters(model) == 3); ck_assert(Model_getNumInitialAssignments(model) == 0); ck_assert(Model_getNumRules(model) == 6); ck_assert(Model_getNumConstraints(model) == 0); ck_assert(Model_getNumReactions(model) == 0); ck_assert(Model_getNumEvents(model) == 0); CHECK_PARAMETER(model, 0, "alpha"); CHECK_PARAMETER(model, 1, "beta"); CHECK_PARAMETER(model, 2, "rho"); CHECK_RULE(model, 0, "beta * (y1 - x1)"); CHECK_RULE(model, 1, "beta * (y2 - x2)"); CHECK_RULE(model, 2, "beta * (y3 - x3)"); CHECK_RULE(model, 3, "alpha * x1 / (1 + x1 + rho * x3) - y1"); CHECK_RULE(model, 4, "alpha * x2 / (1 + x2 + rho * x1) - y2"); CHECK_RULE(model, 5, "alpha * x3 / (1 + x3 + rho * x2) - y3"); }
int main (int argc, char *argv[]) { const char *filename; SBMLDocument_t *d; Model_t *m; unsigned int level, version; if (argc != 2) { printf("Usage: printSBML filename\n"); return 2; } filename = argv[1]; d = readSBML(filename); SBMLDocument_printErrors(d, stdout); m = SBMLDocument_getModel(d); level = SBMLDocument_getLevel (d); version = SBMLDocument_getVersion(d); printf("\n"); printf("File: %s (Level %u, version %u)\n", filename, level, version); if (m == NULL) { printf("No model present."); return 1; } printf(" "); printf(" model id: %s\n", Model_isSetId(m) ? Model_getId(m) : "(empty)"); printf( "functionDefinitions: %d\n", Model_getNumFunctionDefinitions(m) ); printf( " unitDefinitions: %d\n", Model_getNumUnitDefinitions (m) ); printf( " compartmentTypes: %d\n", Model_getNumCompartmentTypes (m) ); printf( " specieTypes: %d\n", Model_getNumSpeciesTypes (m) ); printf( " compartments: %d\n", Model_getNumCompartments (m) ); printf( " species: %d\n", Model_getNumSpecies (m) ); printf( " parameters: %d\n", Model_getNumParameters (m) ); printf( " initialAssignments: %d\n", Model_getNumInitialAssignments (m) ); printf( " rules: %d\n", Model_getNumRules (m) ); printf( " constraints: %d\n", Model_getNumConstraints (m) ); printf( " reactions: %d\n", Model_getNumReactions (m) ); printf( " events: %d\n", Model_getNumEvents (m) ); printf( "\n" ); SBMLDocument_free(d); return 0; }
void printSpecies(Model_t *m, FILE *f) { int i, j; Species_t *s; Compartment_t *c; fprintf(f, "\n"); fprintf(f, "# Initial Conditions for Species and Compartments:\n"); for ( i=0; i<Model_getNumCompartments(m); i++ ) { if ( i== 0 ) fprintf(f, "# Compartments:\n"); c = Model_getCompartment(m,i); if(Compartment_isSetId(c)) fprintf(f, "%s ", Compartment_getId(c)); if(Compartment_isSetName(c)) fprintf(f, "(%s) ", Compartment_getName(c)); if ( Compartment_isSetVolume(c) ) fprintf(f, "= %g; ", Compartment_getSize(c)); fprintf(f, "%s", Compartment_getConstant(c) ? "" : "variable; "); if(Compartment_isSetOutside(c)) fprintf(f, "outside %s; ", Compartment_getOutside(c)); /* fprintf(f, "\n"); */ fprintf(f, "dimensions %d; ", Compartment_getSpatialDimensions(c)); if(Compartment_isSetUnits(c)) fprintf(f, "[%s]; ", Compartment_getUnits(c)); fprintf(f, "\n"); fprintf(f, "# Species concentrations in `compartment' %s\n", Compartment_getId(c)); for(j=0;j<Model_getNumSpecies(m);j++){ s = Model_getSpecies(m,j); if(strcmp(Species_getCompartment(s), Compartment_getId(c))==0){ fprintf(f, "%s ", Species_getId(s)); if(Species_isSetName(s)) fprintf(f, "(%s) ", Species_getName(s)); if ( Species_isSetInitialAmount(s) ) fprintf(f, "= %g/%g; ", Species_getInitialAmount(s), Compartment_getSize(c)); else if ( Species_isSetInitialConcentration(s) ) fprintf(f, "= %g; ", Species_getInitialConcentration(s)); else fprintf(f, "# no initial value;"); fprintf(f, "%s", Species_getBoundaryCondition(s) ? "boundary;" : ""); fprintf(f, "%s", Species_getConstant(s) ? "constant;" : ""); if(Species_isSetCharge(s)) fprintf(f, "charge = %d; ", Species_getCharge(s)); fprintf(f, "\n"); } } fprintf(f, "\n"); } }
void printModel(Model_t *m, FILE *f) { fprintf(f, "\n"); fprintf(f, "Model Statistics:\n"); fprintf(f, " Model id: %s\n", Model_isSetId(m) ? Model_getId(m) : "(not set)"); fprintf(f, " Model name: %s\n", Model_isSetName(m) ? Model_getName(m) : "(not set)"); fprintf(f, "\n"); fprintf(f, " Compartments: %d\n", Model_getNumCompartments(m)); fprintf(f, " Species: %d\n", Model_getNumSpecies(m)); fprintf(f, " Reactions: %d\n", Model_getNumReactions(m)); fprintf(f, " Rules: %d\n", Model_getNumRules(m)); fprintf(f, " Events: %d\n", Model_getNumEvents(m)); fprintf(f, " Functions: %d\n", Model_getNumFunctionDefinitions(m) ); fprintf(f, "\n"); }
END_TEST START_TEST(test_parseModel_huang96) { doc = parseModel(EXAMPLES_FILENAME("huang96.xml"), 0, 1); ck_assert(doc != NULL); model = SBMLDocument_getModel(doc); ck_assert(model != NULL); ck_assert(Model_getNumFunctionDefinitions(model) == 0); ck_assert(Model_getNumUnitDefinitions(model) == 0); ck_assert(Model_getNumCompartmentTypes(model) == 0); ck_assert(Model_getNumSpeciesTypes(model) == 0); ck_assert(Model_getNumCompartments(model) == 1); ck_assert(Model_getNumSpecies(model) == 22); ck_assert(Model_getNumSpeciesWithBoundaryCondition(model) == 0); ck_assert(Model_getNumParameters(model) == 0); ck_assert(Model_getNumInitialAssignments(model) == 0); ck_assert(Model_getNumRules(model) == 0); ck_assert(Model_getNumConstraints(model) == 0); ck_assert(Model_getNumReactions(model) == 20); ck_assert(Model_getNumEvents(model) == 0); CHECK_REACTION(model, 0, "r1a", "a1 * E1 * KKK - d1 * E1_KKK"); CHECK_REACTION(model, 1, "r1b", "k2 * E1_KKK"); CHECK_REACTION(model, 2, "r2a", "a2 * E2 * P_KKK - d2 * E2_P_KKK"); CHECK_REACTION(model, 3, "r2b", "k2 * E2_P_KKK"); CHECK_REACTION(model, 4, "r3a", "a3 * KK * P_KKK - d3 * P_KKK_KK"); CHECK_REACTION(model, 5, "r3b", "k3 * P_KKK_KK"); CHECK_REACTION(model, 6, "r4a", "a4 * P_KK * KKPase - d4 * KKPase_P_KK"); CHECK_REACTION(model, 7, "r4b", "k4 * KKPase_P_KK"); CHECK_REACTION(model, 8, "r5a", "a5 * P_KK * P_KKK - d5 * P_KKK_P_KK"); CHECK_REACTION(model, 9, "r5b", "k5 * P_KKK_P_KK"); CHECK_REACTION(model, 10, "r6a", "a6 * PP_KK * KKPase - d6 * KKPase_PP_KK"); CHECK_REACTION(model, 11, "r6b", "k6 * KKPase_PP_KK"); CHECK_REACTION(model, 12, "r7a", "a7 * K * PP_KK - d7 * PP_KK_K"); CHECK_REACTION(model, 13, "r7b", "k7 * PP_KK_K"); CHECK_REACTION(model, 14, "r8a", "a8 * P_K * KPase - d8 * KPase_P_K"); CHECK_REACTION(model, 15, "r8b", "k8 * KPase_P_K"); CHECK_REACTION(model, 16, "r9a", "a9 * P_K * PP_KK - d9 * PP_KK_P_K"); CHECK_REACTION(model, 17, "r9b", "k9 * PP_KK_P_K"); CHECK_REACTION(model, 18, "r10a", "a10 * PP_K * KPase - d10 * KPase_PP_K"); CHECK_REACTION(model, 19, "r10b", "k10 * KPase_PP_K"); /* TODO */ }
void print_result_list(Model_t *m, mySpecies *mySp[], myParameter *myParam[], myCompartment *myComp[]){ FILE *fp = NULL; unsigned int i; int column = 2; if ((fp = my_fopen(fp, "./simulation_results/result_list.dat", "w")) == NULL) { return; } TRACE(("Result : Species List\n")); fprintf(fp, "Result : Species List\n"); for(i=0; i<Model_getNumSpecies(m); i++){ /* if(!(Species_getConstant(mySp[i]->origin) && Species_getBoundaryCondition(mySp[i]->origin))){ //XXX must remove this */ fprintf(fp, "column %d : ID=%s Name=%s\n", column, Species_getId(mySp[i]->origin), Species_getName(mySp[i]->origin)); column++; /* } */ } TRACE(("\n")); fprintf(fp, "\n"); fprintf(fp, "Result : Parameter List\n"); column = 2; for(i=0; i<Model_getNumParameters(m); i++){ /* if(!Parameter_getConstant(myParam[i]->origin)){ //XXX must remove this */ TRACE(("column %d : ID=%s Name=%s\n", column, Parameter_getId(myParam[i]->origin), Parameter_getName(myParam[i]->origin))); fprintf(fp, "column %d : ID=%s Name=%s\n", column, Parameter_getId(myParam[i]->origin), Parameter_getName(myParam[i]->origin)); column++; /* } */ } TRACE(("Result : Compartment List\n")); fprintf(fp, "Result : Compartment List\n"); column = 2; for(i=0; i<Model_getNumCompartments(m); i++){ /* if(!Compartment_getConstant(myComp[i]->origin)){ //XXX must remove this */ TRACE(("column %d : ID=%s Name=%s\n", column, Compartment_getId(myComp[i]->origin), Compartment_getName(myComp[i]->origin))); fprintf(fp, "column %d : ID=%s Name=%s\n", column, Compartment_getId(myComp[i]->origin), Compartment_getName(myComp[i]->origin)); column++; /* } */ } fclose(fp); }
END_TEST START_TEST(test_parseModel_events_1_event_1_assignment_l2) { doc = parseModel(EXAMPLES_FILENAME("events-1-event-1-assignment-l2.xml"), 0, 1); ck_assert(doc != NULL); model = SBMLDocument_getModel(doc); ck_assert(model != NULL); ck_assert(Model_getNumFunctionDefinitions(model) == 0); ck_assert(Model_getNumUnitDefinitions(model) == 0); ck_assert(Model_getNumCompartmentTypes(model) == 0); ck_assert(Model_getNumSpeciesTypes(model) == 0); ck_assert(Model_getNumCompartments(model) == 1); ck_assert(Model_getNumSpecies(model) == 2); ck_assert(Model_getNumSpeciesWithBoundaryCondition(model) == 0); ck_assert(Model_getNumParameters(model) == 0); ck_assert(Model_getNumInitialAssignments(model) == 0); ck_assert(Model_getNumRules(model) == 0); ck_assert(Model_getNumConstraints(model) == 0); ck_assert(Model_getNumReactions(model) == 1); ck_assert(Model_getNumEvents(model) == 1); CHECK_REACTION(model, 0, "R", "S1"); /* TODO */ }
myResult* simulate_implicit(Model_t *m, myResult *result, mySpecies *sp[], myParameter *param[], myCompartment *comp[], myReaction *re[], myRule *rule[], myEvent *event[], myInitialAssignment *initAssign[], myAlgebraicEquations *algEq, timeVariantAssignments *timeVarAssign, double sim_time, double dt, int print_interval, double *time, int order, int use_lazy_method, int print_amount, allocated_memory *mem){ unsigned int i, j; int cycle; int error; int end_cycle = get_end_cycle(sim_time, dt); double reverse_time; double *value_time_p = result->values_time; double *value_sp_p = result->values_sp; double *value_param_p = result->values_param; double *value_comp_p = result->values_comp; double **coefficient_matrix = NULL; double *constant_vector = NULL; int *alg_pivot = NULL; double reactants_numerator, products_numerator; double min_value; double *init_val; /* for implicit */ double **jacobian; int is_convergence = 0; double *b; double *pre_b; int *p; /* for pivot selection */ boolean flag; double delta = 1.0e-8; double tolerance = 1.0e-4; /* error tolerance of neuton method */ unsigned int loop; double *delta_value; double k_next; /* speculated k value : k(t+1) */ double *k_t; /* k(t) */ /* num of SBase objects */ unsigned int num_of_species = Model_getNumSpecies(m); unsigned int num_of_parameters = Model_getNumParameters(m); unsigned int num_of_compartments = Model_getNumCompartments(m); unsigned int num_of_reactions = Model_getNumReactions(m); unsigned int num_of_rules = Model_getNumRules(m); unsigned int num_of_events = Model_getNumEvents(m); unsigned int num_of_initialAssignments = Model_getNumInitialAssignments(m); /* num of variables whose quantity is not a constant */ unsigned int num_of_all_var_species = 0; unsigned int num_of_all_var_parameters = 0; unsigned int num_of_all_var_compartments = 0; unsigned int num_of_all_var_species_reference = 0; /* num of variables (which is NOT changed by assignment nor algebraic rule) */ unsigned int num_of_var_species = 0; unsigned int num_of_var_parameters = 0; unsigned int num_of_var_compartments = 0; unsigned int num_of_var_species_reference = 0; unsigned int sum_num_of_vars; /* All variables (whose quantity is not a constant) */ mySpecies **all_var_sp; /* all variable species */ myParameter **all_var_param; /* all variable parameters */ myCompartment **all_var_comp; /* all variable compartments */ mySpeciesReference **all_var_spr; /* all varialbe SpeciesReferences */ /* variables (which is NOT changed by assignment nor algebraic rule) */ mySpecies **var_sp; myParameter **var_param; myCompartment **var_comp; mySpeciesReference **var_spr; set_seed(); check_num(num_of_species, num_of_parameters, num_of_compartments, num_of_reactions, &num_of_all_var_species, &num_of_all_var_parameters, &num_of_all_var_compartments, &num_of_all_var_species_reference, &num_of_var_species, &num_of_var_parameters, &num_of_var_compartments, &num_of_var_species_reference, sp, param, comp, re); /* create objects */ all_var_sp = (mySpecies **)malloc(sizeof(mySpecies *) * num_of_all_var_species); all_var_param = (myParameter **)malloc(sizeof(myParameter *) * num_of_all_var_parameters); all_var_comp = (myCompartment **)malloc(sizeof(myCompartment *) * num_of_all_var_compartments); all_var_spr = (mySpeciesReference **)malloc(sizeof(mySpeciesReference *) * num_of_all_var_species_reference); var_sp = (mySpecies **)malloc(sizeof(mySpecies *) * num_of_var_species); var_param = (myParameter **)malloc(sizeof(myParameter *) * num_of_var_parameters); var_comp = (myCompartment **)malloc(sizeof(myCompartment *) * num_of_var_compartments); var_spr = (mySpeciesReference **)malloc(sizeof(mySpeciesReference *) * num_of_var_species_reference); /* mySpecies *all_var_sp[num_of_all_var_species]; */ /* myParameter *all_var_param[num_of_all_var_parameters]; */ /* myCompartment *all_var_comp[num_of_all_var_compartments]; */ /* mySpeciesReference *all_var_spr[num_of_all_var_species_reference]; */ /* mySpecies *var_sp[num_of_var_species]; */ /* myParameter *var_param[num_of_var_parameters]; */ /* myCompartment *var_comp[num_of_var_compartments]; */ /* mySpeciesReference *var_spr[num_of_var_species_reference]; */ create_calc_object_list(num_of_species, num_of_parameters, num_of_compartments, num_of_reactions, all_var_sp, all_var_param, all_var_comp, all_var_spr, var_sp, var_param, var_comp, var_spr, sp, param, comp, re); sum_num_of_vars = num_of_var_species + num_of_var_parameters + num_of_var_compartments + num_of_var_species_reference; jacobian = (double**)malloc(sizeof(double*)*(sum_num_of_vars)); for(i=0; i<sum_num_of_vars; i++){ jacobian[i] = (double*)malloc(sizeof(double)*(sum_num_of_vars)); } b = (double *)malloc(sizeof(double) * (sum_num_of_vars)); pre_b = (double *)malloc(sizeof(double) * (sum_num_of_vars)); p = (int *)malloc(sizeof(int) * (sum_num_of_vars)); delta_value = (double *)malloc(sizeof(double) * (sum_num_of_vars)); k_t = (double *)malloc(sizeof(double) * (sum_num_of_vars)); /* double b[sum_num_of_vars]; double pre_b[sum_num_of_vars]; int p[sum_num_of_vars]; double delta_value[sum_num_of_vars]; double k_t[sum_num_of_vars]; */ if(algEq != NULL){ coefficient_matrix = (double**)malloc(sizeof(double*)*(algEq->num_of_algebraic_variables)); for(i=0; i<algEq->num_of_algebraic_variables; i++){ coefficient_matrix[i] = (double*)malloc(sizeof(double)*(algEq->num_of_algebraic_variables)); } constant_vector = (double*)malloc(sizeof(double)*(algEq->num_of_algebraic_variables)); alg_pivot = (int*)malloc(sizeof(int)*(algEq->num_of_algebraic_variables)); } PRG_TRACE(("Simulation for [%s] Starts!\n", Model_getId(m))); cycle = 0; /* initialize delay_val */ initialize_delay_val(sp, num_of_species, param, num_of_parameters, comp, num_of_compartments, re, num_of_reactions, sim_time, dt, 0); /* calc temp value by assignment */ for(i=0; i<num_of_all_var_species; i++){ if(all_var_sp[i]->depending_rule != NULL && all_var_sp[i]->depending_rule->is_assignment){ all_var_sp[i]->temp_value = calc(all_var_sp[i]->depending_rule->eq, dt, cycle, &reverse_time, 0); } } for(i=0; i<num_of_all_var_parameters; i++){ if(all_var_param[i]->depending_rule != NULL && all_var_param[i]->depending_rule->is_assignment){ all_var_param[i]->temp_value = calc(all_var_param[i]->depending_rule->eq, dt, cycle, &reverse_time, 0); } } for(i=0; i<num_of_all_var_compartments; i++){ if(all_var_comp[i]->depending_rule != NULL && all_var_comp[i]->depending_rule->is_assignment){ all_var_comp[i]->temp_value = calc(all_var_comp[i]->depending_rule->eq, dt, cycle, &reverse_time, 0); } } for(i=0; i<num_of_all_var_species_reference; i++){ if(all_var_spr[i]->depending_rule != NULL && all_var_spr[i]->depending_rule->is_assignment){ all_var_spr[i]->temp_value = calc(all_var_spr[i]->depending_rule->eq, dt, cycle, &reverse_time, 0); } } /* forwarding value */ forwarding_value(all_var_sp, num_of_all_var_species, all_var_param, num_of_all_var_parameters, all_var_comp, num_of_all_var_compartments, all_var_spr, num_of_all_var_species_reference); /* initialize delay_val */ initialize_delay_val(sp, num_of_species, param, num_of_parameters, comp, num_of_compartments, re, num_of_reactions, sim_time, dt, 0); /* calc InitialAssignment */ calc_initial_assignment(initAssign, num_of_initialAssignments, dt, cycle, &reverse_time); /* initialize delay_val */ initialize_delay_val(sp, num_of_species, param, num_of_parameters, comp, num_of_compartments, re, num_of_reactions, sim_time, dt, 0); /* rewriting for explicit delay */ for(i=0; i<num_of_initialAssignments; i++){ for(j=0; j<initAssign[i]->eq->math_length; j++){ if(initAssign[i]->eq->number[j] == time){ TRACE(("time is replaced with reverse time\n")); initAssign[i]->eq->number[j] = &reverse_time; }else if(initAssign[i]->eq->number[j] != NULL){ init_val = (double*)malloc(sizeof(double)); *init_val = *initAssign[i]->eq->number[j]; mem->memory[mem->num_of_allocated_memory++] = init_val; initAssign[i]->eq->number[j] = init_val; } } } for(i=0; i<timeVarAssign->num_of_time_variant_assignments; i++){ for(j=0; j<timeVarAssign->eq[i]->math_length; j++){ if(timeVarAssign->eq[i]->number[j] == time){ TRACE(("time is replaced with reverse time\n")); timeVarAssign->eq[i]->number[j] = &reverse_time; }else if(timeVarAssign->eq[i]->number[j] != NULL){ init_val = (double*)malloc(sizeof(double)); *init_val = *timeVarAssign->eq[i]->number[j]; mem->memory[mem->num_of_allocated_memory++] = init_val; timeVarAssign->eq[i]->number[j] = init_val; } } } /* initialize delay_val */ initialize_delay_val(sp, num_of_species, param, num_of_parameters, comp, num_of_compartments, re, num_of_reactions, sim_time, dt, 0); /* calc temp value by assignment */ for(i=0; i<num_of_all_var_species; i++){ if(all_var_sp[i]->depending_rule != NULL && all_var_sp[i]->depending_rule->is_assignment){ all_var_sp[i]->temp_value = calc(all_var_sp[i]->depending_rule->eq, dt, cycle, &reverse_time, 0); } } for(i=0; i<num_of_all_var_parameters; i++){ if(all_var_param[i]->depending_rule != NULL && all_var_param[i]->depending_rule->is_assignment){ all_var_param[i]->temp_value = calc(all_var_param[i]->depending_rule->eq, dt, cycle, &reverse_time, 0); } } for(i=0; i<num_of_all_var_compartments; i++){ if(all_var_comp[i]->depending_rule != NULL && all_var_comp[i]->depending_rule->is_assignment){ all_var_comp[i]->temp_value = calc(all_var_comp[i]->depending_rule->eq, dt, cycle, &reverse_time, 0); } } for(i=0; i<num_of_all_var_species_reference; i++){ if(all_var_spr[i]->depending_rule != NULL && all_var_spr[i]->depending_rule->is_assignment){ all_var_spr[i]->temp_value = calc(all_var_spr[i]->depending_rule->eq, dt, cycle, &reverse_time, 0); } } /* forwarding value */ forwarding_value(all_var_sp, num_of_all_var_species, all_var_param, num_of_all_var_parameters, all_var_comp, num_of_all_var_compartments, all_var_spr, num_of_all_var_species_reference); /* initialize delay_val */ initialize_delay_val(sp, num_of_species, param, num_of_parameters, comp, num_of_compartments, re, num_of_reactions, sim_time, dt, 0); /* calc temp value algebraic by algebraic */ if(algEq != NULL){ if(algEq->num_of_algebraic_variables > 1){ /* initialize pivot */ for(i=0; i<algEq->num_of_algebraic_variables; i++){ alg_pivot[i] = i; } for(i=0; i<algEq->num_of_algebraic_variables; i++){ for(j=0; j<algEq->num_of_algebraic_variables; j++){ coefficient_matrix[i][j] = calc(algEq->coefficient_matrix[i][j], dt, cycle, &reverse_time, 0); /* TRACE(("coefficient matrix[%d][%d] = %lf\n", i, j, coefficient_matrix[i][j])); */ } } for(i=0; i<algEq->num_of_algebraic_variables; i++){ constant_vector[i] = -calc(algEq->constant_vector[i], dt, cycle, &reverse_time, 0); /* TRACE(("constant vector[%d] = %lf\n", i, constant_vector[i])); */ } /* LU decompostion */ error = lu_decomposition(coefficient_matrix, alg_pivot, algEq->num_of_algebraic_variables); if(error == 0){/* failure in LU decomposition */ return NULL; } /* forward substitution & backward substitution */ lu_solve(coefficient_matrix, alg_pivot, algEq->num_of_algebraic_variables, constant_vector); /* for(i=0; i<algEq->num_of_algebraic_variables; i++){ */ /* TRACE(("ans[%d] = %lf\n", i, constant_vector[i])); */ /* } */ for(i=0; i<algEq->num_of_alg_target_sp; i++){ algEq->alg_target_species[i]->target_species->temp_value = constant_vector[algEq->alg_target_species[i]->order]; } for(i=0; i<algEq->num_of_alg_target_param; i++){ algEq->alg_target_parameter[i]->target_parameter->temp_value = constant_vector[algEq->alg_target_parameter[i]->order]; } for(i=0; i<algEq->num_of_alg_target_comp; i++){ /* new code */ for(j=0; j<algEq->alg_target_compartment[i]->target_compartment->num_of_including_species; j++){ if(algEq->alg_target_compartment[i]->target_compartment->including_species[j]->is_concentration){ algEq->alg_target_compartment[i]->target_compartment->including_species[j]->temp_value = algEq->alg_target_compartment[i]->target_compartment->including_species[j]->temp_value*algEq->alg_target_compartment[i]->target_compartment->temp_value/constant_vector[algEq->alg_target_compartment[i]->order]; } } /* new code end */ algEq->alg_target_compartment[i]->target_compartment->temp_value = constant_vector[algEq->alg_target_compartment[i]->order]; } }else{ if(algEq->target_species != NULL){ algEq->target_species->temp_value = -calc(algEq->constant, dt, cycle, &reverse_time, 0)/calc(algEq->coefficient, dt, cycle, &reverse_time, 0); } if(algEq->target_parameter != NULL){ algEq->target_parameter->temp_value = -calc(algEq->constant, dt, cycle, &reverse_time, 0)/calc(algEq->coefficient, dt, cycle, &reverse_time, 0); } if(algEq->target_compartment != NULL){ /* new code */ for(i=0; i<algEq->target_compartment->num_of_including_species; i++){ if(algEq->target_compartment->including_species[i]->is_concentration){ algEq->target_compartment->including_species[i]->temp_value = algEq->target_compartment->including_species[i]->temp_value*algEq->target_compartment->temp_value/(-calc(algEq->constant, dt, cycle, &reverse_time, 0)/calc(algEq->coefficient, dt, cycle, &reverse_time, 0)); } } /* new code end */ algEq->target_compartment->temp_value = -calc(algEq->constant, dt, cycle, &reverse_time, 0)/calc(algEq->coefficient, dt, cycle, &reverse_time, 0); } } /* forwarding value */ forwarding_value(all_var_sp, num_of_all_var_species, all_var_param, num_of_all_var_parameters, all_var_comp, num_of_all_var_compartments, all_var_spr, num_of_all_var_species_reference); } /* initialize delay_val */ initialize_delay_val(sp, num_of_species, param, num_of_parameters, comp, num_of_compartments, re, num_of_reactions, sim_time, dt, 1); /* cycle start */ for(cycle=0; cycle<=end_cycle; cycle++){ /* calculate unreversible fast reaction */ for(i=0; i<num_of_reactions; i++){ if(re[i]->is_fast && !re[i]->is_reversible){ if(calc(re[i]->eq, dt, cycle, &reverse_time, 0) > 0){ min_value = DBL_MAX; for(j=0; j<re[i]->num_of_reactants; j++){ if(min_value > re[i]->reactants[j]->mySp->value/calc(re[i]->reactants[j]->eq, dt, cycle, &reverse_time, 0)){ min_value = re[i]->reactants[j]->mySp->value/calc(re[i]->reactants[j]->eq, dt, cycle, &reverse_time, 0); } } for(j=0; j<re[i]->num_of_products; j++){ if(!Species_getBoundaryCondition(re[i]->products[j]->mySp->origin)){ re[i]->products[j]->mySp->value += calc(re[i]->products[j]->eq, dt, cycle, &reverse_time, 0)*min_value; re[i]->products[j]->mySp->temp_value = re[i]->products[j]->mySp->value; } } for(j=0; j<re[i]->num_of_reactants; j++){ if(!Species_getBoundaryCondition(re[i]->reactants[j]->mySp->origin)){ re[i]->reactants[j]->mySp->value -= calc(re[i]->reactants[j]->eq, dt, cycle, &reverse_time, 0)*min_value; re[i]->reactants[j]->mySp->temp_value = re[i]->reactants[j]->mySp->value; } } } } } /* calculate reversible fast reactioin */ for(i=0; i<num_of_reactions; i++){ if(re[i]->is_fast && re[i]->is_reversible){ if(!(Species_getBoundaryCondition(re[i]->products[0]->mySp->origin) && Species_getBoundaryCondition(re[i]->reactants[0]->mySp->origin))){ products_numerator = calc(re[i]->products_equili_numerator, dt, cycle, &reverse_time, 0); reactants_numerator = calc(re[i]->reactants_equili_numerator, dt, cycle, &reverse_time, 0); if(products_numerator > 0 || reactants_numerator > 0){ if(Species_getBoundaryCondition(re[i]->products[0]->mySp->origin)){ re[i]->reactants[0]->mySp->value = (reactants_numerator/products_numerator)*re[i]->products[0]->mySp->value; re[i]->reactants[0]->mySp->temp_value = re[i]->reactants[0]->mySp->value; }else if(Species_getBoundaryCondition(re[i]->reactants[0]->mySp->origin)){ re[i]->products[0]->mySp->value = (products_numerator/reactants_numerator)*re[i]->reactants[0]->mySp->value; re[i]->products[0]->mySp->temp_value = re[i]->products[0]->mySp->value; }else{ re[i]->products[0]->mySp->value = (products_numerator/(products_numerator+reactants_numerator))*(re[i]->products[0]->mySp->temp_value+re[i]->reactants[0]->mySp->temp_value); re[i]->reactants[0]->mySp->value = (reactants_numerator/(products_numerator+reactants_numerator))*(re[i]->products[0]->mySp->temp_value+re[i]->reactants[0]->mySp->temp_value); re[i]->products[0]->mySp->temp_value = re[i]->products[0]->mySp->value; re[i]->reactants[0]->mySp->temp_value = re[i]->reactants[0]->mySp->value; } } } } } /* event */ calc_event(event, num_of_events, dt, *time, cycle, &reverse_time); /* substitute delay val */ substitute_delay_val(sp, num_of_species, param, num_of_parameters, comp, num_of_compartments, re, num_of_reactions, cycle); /* progress */ if(cycle%(int)(end_cycle/10) == 0){ PRG_TRACE(("%3d %%\n", (int)(100*((double)cycle/(double)end_cycle)))); PRG_TRACE(("\x1b[1A")); PRG_TRACE(("\x1b[5D")); } /* print result */ if(cycle%print_interval == 0){ /* Time */ *value_time_p = *time; value_time_p++; /* Species */ for(i=0; i<num_of_species; i++){ /* if(!(Species_getConstant(sp[i]->origin) && Species_getBoundaryCondition(sp[i]->origin))){ // XXX must remove this */ if(print_amount){ if(sp[i]->is_concentration){ *value_sp_p = sp[i]->value*sp[i]->locating_compartment->value; }else{ *value_sp_p = sp[i]->value; } }else{ if(sp[i]->is_amount){ *value_sp_p = sp[i]->value/sp[i]->locating_compartment->value; }else{ *value_sp_p = sp[i]->value; } } value_sp_p++; /* } */ } /* Parameter */ for(i=0; i<num_of_parameters; i++){ /* if(!Parameter_getConstant(param[i]->origin)){ // XXX must remove this */ *value_param_p = param[i]->value; /* } */ value_param_p++; } /* Compartment */ for(i=0; i<num_of_compartments; i++){ /* if(!Compartment_getConstant(comp[i]->origin)){ // XXX must remove this */ *value_comp_p = comp[i]->value; /* } */ value_comp_p++; } } /* time increase */ *time = (cycle+1)*dt; /* implicit method */ /* define init value by Euler start */ calc_k(all_var_sp, num_of_all_var_species, all_var_param, num_of_all_var_parameters, all_var_comp, num_of_all_var_compartments, all_var_spr, num_of_all_var_species_reference, re, num_of_reactions, rule, num_of_rules, cycle, dt, &reverse_time, 0, 1); /* preserve k(t) value */ for(i=0; i<sum_num_of_vars; i++){ if(i < num_of_var_species){ k_t[i] = var_sp[i]->k[0]; }else if(i < num_of_var_species+num_of_var_parameters){ k_t[i] = var_param[i-num_of_var_species]->k[0]; }else if(i < num_of_var_species+num_of_var_parameters+num_of_var_compartments){ k_t[i] = var_comp[i-num_of_var_species-num_of_var_parameters]->k[0]; }else{ k_t[i] = var_spr[i-num_of_var_species-num_of_var_parameters-num_of_var_compartments]->k[0]; } } calc_temp_value(all_var_sp, num_of_all_var_species, all_var_param, num_of_all_var_parameters, all_var_comp, num_of_all_var_compartments, all_var_spr, num_of_all_var_species_reference, dt, 0); /* define init value by Euler end */ /* newton method */ if(use_lazy_method){ is_convergence = 0; for(i=0; i<sum_num_of_vars; i++){ pre_b[i] = 0; } } flag = 1; while(flag){ /* calc b */ calc_k(var_sp, num_of_var_species, var_param, num_of_var_parameters, var_comp, num_of_var_compartments, var_spr, num_of_var_species_reference, re, num_of_reactions, rule, num_of_rules, cycle, dt, &reverse_time, 0, 0); for(i=0; i<num_of_var_species; i++){ k_next = var_sp[i]->k[0]; b[i] = calc_implicit_formula(order, var_sp[i]->temp_value, var_sp[i]->value, var_sp[i]->prev_val[0], var_sp[i]->prev_val[1], var_sp[i]->prev_val[2], k_next, k_t[i], var_sp[i]->prev_k[0], var_sp[i]->prev_k[1], dt); } for(i=0; i<num_of_var_parameters; i++){ b[num_of_var_species+i] = calc_implicit_formula(order, var_param[i]->temp_value, var_param[i]->value, var_param[i]->prev_val[0], var_param[i]->prev_val[1], var_param[i]->prev_val[2], var_param[i]->k[0], k_t[num_of_var_species+i], var_param[i]->prev_k[0], var_param[i]->prev_k[1], dt); } for(i=0; i<num_of_var_compartments; i++){ b[num_of_var_species+num_of_var_parameters+i] = calc_implicit_formula(order, var_comp[i]->temp_value, var_comp[i]->value, var_comp[i]->prev_val[0], var_comp[i]->prev_val[1], var_comp[i]->prev_val[2], var_comp[i]->k[0], k_t[num_of_var_species+num_of_var_parameters+i], var_comp[i]->prev_k[0], var_comp[i]->prev_k[1], dt); } for(i=0; i<num_of_var_species_reference; i++){ b[num_of_var_species+num_of_var_parameters+num_of_var_compartments+i] = calc_implicit_formula(order, var_spr[i]->temp_value, var_spr[i]->value, var_spr[i]->prev_val[0], var_spr[i]->prev_val[1], var_spr[i]->prev_val[2], var_spr[i]->k[0], k_t[num_of_var_species+num_of_var_parameters+num_of_var_compartments+i], var_spr[i]->prev_k[0], var_spr[i]->prev_k[1], dt); } if(!use_lazy_method || !is_convergence){ /* calc jacobian by numerical differentiation */ for(loop=0; loop<sum_num_of_vars; loop++){ if(loop < num_of_var_species){ var_sp[loop]->temp_value += delta; }else if(loop < num_of_var_species+num_of_var_parameters){ var_param[loop-num_of_var_species]->temp_value += delta; }else if(loop < num_of_var_species+num_of_var_parameters+num_of_var_compartments){ var_comp[loop-num_of_var_species-num_of_var_parameters]->temp_value += delta; }else{ var_spr[loop-num_of_var_species-num_of_var_parameters-num_of_var_compartments]->temp_value += delta; } calc_k(var_sp, num_of_var_species, var_param, num_of_var_parameters, var_comp, num_of_var_compartments, var_spr, num_of_var_species_reference, re, num_of_reactions, rule, num_of_rules, cycle, dt, &reverse_time, 0, 0); for(i=0; i<num_of_var_species; i++){ k_next = var_sp[i]->k[0]; delta_value[i] = calc_implicit_formula(order, var_sp[i]->temp_value, var_sp[i]->value, var_sp[i]->prev_val[0], var_sp[i]->prev_val[1], var_sp[i]->prev_val[2], k_next, k_t[i], var_sp[i]->prev_k[0], var_sp[i]->prev_k[1], dt); /* numerical differentiation */ jacobian[i][loop] = (delta_value[i]-b[i])/delta; } for(i=0; i<num_of_var_parameters; i++){ delta_value[num_of_var_species+i] = calc_implicit_formula(order, var_param[i]->temp_value, var_param[i]->value, var_param[i]->prev_val[0], var_param[i]->prev_val[1], var_param[i]->prev_val[2], var_param[i]->k[0], k_t[num_of_var_species+i], var_param[i]->prev_k[0], var_param[i]->prev_k[1], dt); /* numerical differentiation */ jacobian[num_of_var_species+i][loop] = (delta_value[num_of_var_species+i]-b[num_of_var_species+i])/delta; } for(i=0; i<num_of_var_compartments; i++){ delta_value[num_of_var_species+num_of_var_parameters+i] = calc_implicit_formula(order, var_comp[i]->temp_value, var_comp[i]->value, var_comp[i]->prev_val[0], var_comp[i]->prev_val[1], var_comp[i]->prev_val[2], var_comp[i]->k[0], k_t[num_of_var_species+num_of_var_parameters+i], var_comp[i]->prev_k[0], var_comp[i]->prev_k[1], dt); /* numerical differentiation */ jacobian[num_of_var_species+num_of_var_parameters+i][loop] = (delta_value[num_of_var_species+num_of_var_parameters+i]-b[num_of_var_species+num_of_var_parameters+i])/delta; } for(i=0; i<num_of_var_species_reference; i++){ delta_value[num_of_var_species+num_of_var_parameters+num_of_var_compartments+i] = calc_implicit_formula(order, var_spr[i]->temp_value, var_spr[i]->value, var_spr[i]->prev_val[0], var_spr[i]->prev_val[1], var_spr[i]->prev_val[2], var_spr[i]->k[0], k_t[num_of_var_species+num_of_var_parameters+num_of_var_compartments+i], var_spr[i]->prev_k[0], var_spr[i]->prev_k[1], dt); /* numerical differentiation */ jacobian[num_of_var_species+num_of_var_parameters+num_of_var_compartments+i][loop] = (delta_value[num_of_var_species+num_of_var_parameters+num_of_var_compartments+i]-b[num_of_var_species+num_of_var_parameters+num_of_var_compartments+i])/delta; } if(loop < num_of_var_species){ var_sp[loop]->temp_value -= delta; }else if(loop < num_of_var_species+num_of_var_parameters){ var_param[loop-num_of_var_species]->temp_value -= delta; }else if(loop < num_of_var_species+num_of_var_parameters+num_of_var_compartments){ var_comp[loop-num_of_var_species-num_of_var_parameters]->temp_value -= delta; }else{ var_spr[loop-num_of_var_species-num_of_var_parameters-num_of_var_compartments]->temp_value -= delta; } } } /* initialize p */ for(i=0; i<sum_num_of_vars; i++){ p[i] = i; } /* LU decomposition */ error = lu_decomposition(jacobian, p, sum_num_of_vars); if(error == 0){/* failure in LU decomposition */ return NULL; } /* forward substitution & backward substitution */ lu_solve(jacobian, p, sum_num_of_vars, b); /* calculate next temp value */ for(i=0; i<sum_num_of_vars; i++){ if(i < num_of_var_species){ var_sp[i]->temp_value -= b[i]; }else if(i < num_of_var_species+num_of_var_parameters){ var_param[i-num_of_var_species]->temp_value -= b[i]; }else if(i < num_of_var_species+num_of_var_parameters+num_of_var_compartments){ var_comp[i-num_of_var_species-num_of_var_parameters]->temp_value -= b[i]; }else{ var_spr[i-num_of_var_species-num_of_var_parameters-num_of_var_compartments]->temp_value -= b[i]; } } /* convergence judgement */ if(use_lazy_method){ is_convergence = 1; for(i=0; i<sum_num_of_vars; i++){ if(fabs(b[i]) > fabs(pre_b[i])){ is_convergence = 0; } } for(i=0; i<sum_num_of_vars; i++){ pre_b[i] = b[i]; } } /* error judgement */ flag = 0; for(i=0; i<sum_num_of_vars; i++){ if(fabs(b[i]) > tolerance){ flag = 1; } } } /* calc temp value by assignment */ for(i=0; i<num_of_all_var_species; i++){ if(all_var_sp[i]->depending_rule != NULL && all_var_sp[i]->depending_rule->is_assignment){ all_var_sp[i]->temp_value = calc(all_var_sp[i]->depending_rule->eq, dt, cycle, &reverse_time, 0); } } for(i=0; i<num_of_all_var_parameters; i++){ if(all_var_param[i]->depending_rule != NULL && all_var_param[i]->depending_rule->is_assignment){ all_var_param[i]->temp_value = calc(all_var_param[i]->depending_rule->eq, dt, cycle, &reverse_time, 0); } } for(i=0; i<num_of_all_var_compartments; i++){ if(all_var_comp[i]->depending_rule != NULL && all_var_comp[i]->depending_rule->is_assignment){ all_var_comp[i]->temp_value = calc(all_var_comp[i]->depending_rule->eq, dt, cycle, &reverse_time, 0); } } for(i=0; i<num_of_all_var_species_reference; i++){ if(all_var_spr[i]->depending_rule != NULL && all_var_spr[i]->depending_rule->is_assignment){ all_var_spr[i]->temp_value = calc(all_var_spr[i]->depending_rule->eq, dt, cycle, &reverse_time, 0); } } /* calc temp value algebraic by algebraic */ if(algEq != NULL){ if(algEq->num_of_algebraic_variables > 1){ /* initialize pivot */ for(i=0; i<algEq->num_of_algebraic_variables; i++){ alg_pivot[i] = i; } for(i=0; i<algEq->num_of_algebraic_variables; i++){ for(j=0; j<algEq->num_of_algebraic_variables; j++){ coefficient_matrix[i][j] = calc(algEq->coefficient_matrix[i][j], dt, cycle, &reverse_time, 0); } } for(i=0; i<algEq->num_of_algebraic_variables; i++){ constant_vector[i] = -calc(algEq->constant_vector[i], dt, cycle, &reverse_time, 0); } /* LU decompostion */ error = lu_decomposition(coefficient_matrix, alg_pivot, algEq->num_of_algebraic_variables); if(error == 0){/* failure in LU decomposition */ return NULL; } /* forward substitution & backward substitution */ lu_solve(coefficient_matrix, alg_pivot, algEq->num_of_algebraic_variables, constant_vector); for(i=0; i<algEq->num_of_alg_target_sp; i++){ algEq->alg_target_species[i]->target_species->temp_value = constant_vector[algEq->alg_target_species[i]->order]; } for(i=0; i<algEq->num_of_alg_target_param; i++){ algEq->alg_target_parameter[i]->target_parameter->temp_value = constant_vector[algEq->alg_target_parameter[i]->order]; } for(i=0; i<algEq->num_of_alg_target_comp; i++){ /* new code */ for(j=0; j<algEq->alg_target_compartment[i]->target_compartment->num_of_including_species; j++){ if(algEq->alg_target_compartment[i]->target_compartment->including_species[j]->is_concentration){ algEq->alg_target_compartment[i]->target_compartment->including_species[j]->temp_value = algEq->alg_target_compartment[i]->target_compartment->including_species[j]->temp_value*algEq->alg_target_compartment[i]->target_compartment->temp_value/constant_vector[algEq->alg_target_compartment[i]->order]; } } /* new code end */ algEq->alg_target_compartment[i]->target_compartment->temp_value = constant_vector[algEq->alg_target_compartment[i]->order]; } }else{ if(algEq->target_species != NULL){ algEq->target_species->temp_value = -calc(algEq->constant, dt, cycle, &reverse_time, 0)/calc(algEq->coefficient, dt, cycle, &reverse_time, 0); } if(algEq->target_parameter != NULL){ algEq->target_parameter->temp_value = -calc(algEq->constant, dt, cycle, &reverse_time, 0)/calc(algEq->coefficient, dt, cycle, &reverse_time, 0); } if(algEq->target_compartment != NULL){ /* new code */ for(i=0; i<algEq->target_compartment->num_of_including_species; i++){ if(algEq->target_compartment->including_species[i]->is_concentration){ algEq->target_compartment->including_species[i]->temp_value = algEq->target_compartment->including_species[i]->temp_value*algEq->target_compartment->temp_value/(-calc(algEq->constant, dt, cycle, &reverse_time, 0)/calc(algEq->coefficient, dt, cycle, &reverse_time, 0)); } } /* new code end */ algEq->target_compartment->temp_value = -calc(algEq->constant, dt, cycle, &reverse_time, 0)/calc(algEq->coefficient, dt, cycle, &reverse_time, 0); } } } /* preserve prev_value and prev_k for multistep solution */ for(i=0; i<num_of_var_species; i++){ var_sp[i]->prev_val[2] = var_sp[i]->prev_val[1]; var_sp[i]->prev_val[1] = var_sp[i]->prev_val[0]; var_sp[i]->prev_val[0] = var_sp[i]->value; var_sp[i]->prev_k[2] = var_sp[i]->prev_k[1]; var_sp[i]->prev_k[1] = var_sp[i]->prev_k[0]; var_sp[i]->prev_k[0] = k_t[i]; } for(i=0; i<num_of_var_parameters; i++){ var_param[i]->prev_val[2] = var_param[i]->prev_val[1]; var_param[i]->prev_val[1] = var_param[i]->prev_val[0]; var_param[i]->prev_val[0] = var_param[i]->value; var_param[i]->prev_k[2] = var_param[i]->prev_k[1]; var_param[i]->prev_k[1] = var_param[i]->prev_k[0]; var_param[i]->prev_k[0] = k_t[num_of_var_species+i]; } for(i=0; i<num_of_var_compartments; i++){ var_comp[i]->prev_val[2] = var_comp[i]->prev_val[1]; var_comp[i]->prev_val[1] = var_comp[i]->prev_val[0]; var_comp[i]->prev_val[0] = var_comp[i]->value; var_comp[i]->prev_k[2] = var_comp[i]->prev_k[1]; var_comp[i]->prev_k[1] = var_comp[i]->prev_k[0]; var_comp[i]->prev_k[0] = k_t[num_of_var_species+num_of_var_parameters+i]; } for(i=0; i<num_of_var_species_reference; i++){ var_spr[i]->prev_val[2] = var_spr[i]->prev_val[1]; var_spr[i]->prev_val[1] = var_spr[i]->prev_val[0]; var_spr[i]->prev_val[0] = var_spr[i]->value; var_spr[i]->prev_k[2] = var_spr[i]->prev_k[1]; var_spr[i]->prev_k[1] = var_spr[i]->prev_k[0]; var_spr[i]->prev_k[0] = k_t[num_of_var_species+num_of_var_parameters+i]; } /* forwarding value */ forwarding_value(all_var_sp, num_of_all_var_species, all_var_param, num_of_all_var_parameters, all_var_comp, num_of_all_var_compartments, all_var_spr, num_of_all_var_species_reference); } PRG_TRACE(("Simulation for [%s] Ends!\n", Model_getId(m))); if(algEq != NULL){ for(i=0; i<algEq->num_of_algebraic_variables; i++){ free(coefficient_matrix[i]); } free(coefficient_matrix); free(constant_vector); free(alg_pivot); } for(i=0; i<sum_num_of_vars; i++){ free(jacobian[i]); } free(all_var_sp); free(all_var_param); free(all_var_comp); free(all_var_spr); free(var_sp); free(var_param); free(var_comp); free(var_spr); /* for implicit */ free(jacobian); return result; }
int main (int argc, char* argv[]) { unsigned int i,j,errors; const char* filename = argv[1]; SBMLDocument_t* document; Model_t* m; if (argc != 3) { printf("\nUsage: unsetNotes <input-filename> <output-filename>\n"); return 1; } filename = argv[1]; document = readSBML(filename); errors = SBMLDocument_getNumErrors(document); if(errors > 0) { SBMLDocument_printErrors(document, stderr); SBMLDocument_free(document); return errors; } m = SBMLDocument_getModel( document ); SBase_unsetNotes((SBase_t*)m); for(i=0; i < Model_getNumReactions(m); i++) { Reaction_t* re = Model_getReaction(m, i); SBase_unsetNotes((SBase_t*)re); for(j=0; j < Reaction_getNumReactants(re); j++) { SpeciesReference_t* rt = Reaction_getReactant(re,j); SBase_unsetNotes((SBase_t*)rt); } for(j=0; j < Reaction_getNumProducts(re); j++) { SpeciesReference_t* rt = Reaction_getProduct(re,j); SBase_unsetNotes((SBase_t*)rt); } for(j=0; j < Reaction_getNumModifiers(re); j++) { SpeciesReference_t* md = Reaction_getModifier(re,j); SBase_unsetNotes((SBase_t*)md); } if(Reaction_isSetKineticLaw(re)) { KineticLaw_t* kl = Reaction_getKineticLaw(re); SBase_unsetNotes((SBase_t*)kl); for(j=0; j < KineticLaw_getNumParameters(kl); j++) { Parameter_t* pa = KineticLaw_getParameter(kl, j); SBase_unsetNotes((SBase_t*)pa); } } } for(i=0; i < Model_getNumSpecies(m); i++) { Species_t* sp = Model_getSpecies(m, i); SBase_unsetNotes((SBase_t*)sp); } for(i=0; i < Model_getNumCompartments(m); i++) { Compartment_t* sp = Model_getCompartment(m,i); SBase_unsetNotes((SBase_t*)sp); } for(i=0; i < Model_getNumFunctionDefinitions(m); i++) { FunctionDefinition_t* sp = Model_getFunctionDefinition(m,i); SBase_unsetNotes((SBase_t*)sp); } for(i=0; i < Model_getNumUnitDefinitions(m); i++) { UnitDefinition_t* sp = Model_getUnitDefinition(m, i); SBase_unsetNotes((SBase_t*)sp); } for(i=0; i < Model_getNumParameters(m); i++) { Parameter_t* sp = Model_getParameter(m, i); SBase_unsetNotes((SBase_t*)sp); } for(i=0; i < Model_getNumRules(m); i++) { Rule_t* sp = Model_getRule(m, i); SBase_unsetNotes((SBase_t*)sp); } for(i=0; i < Model_getNumInitialAssignments(m); i++) { InitialAssignment_t* sp = Model_getInitialAssignment(m, i); SBase_unsetNotes((SBase_t*)sp); } for(i=0; i < Model_getNumEvents(m); i++) { Event_t* sp = Model_getEvent(m, i); SBase_unsetNotes((SBase_t*)sp); for(j=0; j < Event_getNumEventAssignments(sp); j++) { EventAssignment_t* ea = Event_getEventAssignment(sp, j); SBase_unsetNotes((SBase_t*)ea); } } for(i=0; i < Model_getNumSpeciesTypes(m); i++) { SpeciesType_t* sp = Model_getSpeciesType(m, i); SBase_unsetNotes((SBase_t*)sp); } for(i=0; i < Model_getNumConstraints(m); i++) { Constraint_t* sp = Model_getConstraint(m, i); SBase_unsetNotes((SBase_t*)sp); } writeSBML(document, argv[2]); SBMLDocument_free(document); return errors; }
/* allocates memory for substructures of a new odeModel, writes variable and parameter names and returns a pointer to the the newly created odeModel. */ static odeModel_t * ODEModel_fillStructures(Model_t *ode) { int i, j, found, neq, nalg, nconst, nass, nevents, nvalues; Compartment_t *c; Parameter_t *p; Species_t *s; Rule_t *rl; AssignmentRule_t *ar; AlgebraicRule_t *alr; RateRule_t *rr; SBMLTypeCode_t type; ASTNode_t *math; odeModel_t *om; neq = 0; nalg = 0; nconst = 0; nass = 0; nvalues = 0; found = 0; /* counting number of equations (ODEs/rateRules and assignment Rules) to initialize CvodeData structure. Any other occuring values are stored as parameters. */ for ( j=0; j<Model_getNumRules(ode); j++ ) { rl = Model_getRule(ode,j); type = SBase_getTypeCode((SBase_t *)rl); if ( type == SBML_RATE_RULE ) neq++; if ( type == SBML_ASSIGNMENT_RULE ) nass++; if ( type == SBML_ALGEBRAIC_RULE ) { nalg++; } } nvalues = Model_getNumCompartments(ode) + Model_getNumSpecies(ode) + Model_getNumParameters(ode); nconst = nvalues - nass - neq - nalg; nevents = Model_getNumEvents(ode); om = ODEModel_allocate(neq, nconst, nass, nevents, nalg); RETURN_ON_FATALS_WITH(NULL); om->neq = neq; om->nalg = nalg; /* this causes crash at the moment, because ODEs have been constructed for that should be defined by alg. rules */ om->nconst = nconst; om->nass = nass; om->nsens = 0; /* sensitivity parameters can be chosen later */ /* filling the Ids of all rate rules (ODEs) and assignment rules the ODE model */ neq = 0; nass = 0; nalg = 0; for ( j=0; j<Model_getNumRules(ode); j++ ) { rl = Model_getRule(ode,j); type = SBase_getTypeCode((SBase_t *)rl); if ( type == SBML_RATE_RULE ) { rr = (RateRule_t *)rl; ASSIGN_NEW_MEMORY_BLOCK(om->names[neq], strlen(RateRule_getVariable(rr))+1, char, NULL) sprintf(om->names[neq],RateRule_getVariable(rr)); neq++; } else if ( type == SBML_ASSIGNMENT_RULE ) {
int main (int argc, char* argv[]) { unsigned int i,j,errors; const char* filename; SBMLDocument_t* document; Model_t* m; if (argc != 2) { printf("\nUsage: printNotes filename\n\n"); return 1; } filename = argv[1]; document = readSBML(filename); errors = SBMLDocument_getNumErrors( document); printf("\n%s\n\n", filename); if(errors > 0) { SBMLDocument_printErrors(document, stderr); SBMLDocument_free(document); return errors; } /* Model */ m = SBMLDocument_getModel(document); printNotes((SBase_t*)m, Model_getId(m)); for(i=0; i < Model_getNumReactions(m); i++) { Reaction_t* re = Model_getReaction( m, i); printNotes((SBase_t*)re, Reaction_getId(re)); /* SpeciesReference (Reactant) */ for(j=0; j < Reaction_getNumReactants( re); j++) { SpeciesReference_t* rt = Reaction_getReactant(re, j); if (SBase_isSetNotes((SBase_t*) rt)) printf(" "); printNotes((SBase_t*)rt, SpeciesReference_getSpecies( rt ) ); } /* SpeciesReference (Product) */ for(j=0; j < Reaction_getNumProducts( re ); j++) { SpeciesReference_t* rt = Reaction_getProduct( re, j); if (SBase_isSetNotes((SBase_t*) rt)) printf(" "); printNotes((SBase_t*)rt, SpeciesReference_getSpecies( rt ) ); } /* ModifierSpeciesReference (Modifiers) */ for(j=0; j < Reaction_getNumModifiers( re ); j++) { SpeciesReference_t* md = Reaction_getModifier(re, j); if (SBase_isSetNotes((SBase_t*) md)) printf(" "); printNotes((SBase_t*)md, SpeciesReference_getSpecies( md ) ); } /* KineticLaw */ if(Reaction_isSetKineticLaw( re )) { KineticLaw_t* kl = Reaction_getKineticLaw( re ); if (SBase_isSetNotes((SBase_t*) kl)) printf(" "); printNotes((SBase_t*)kl, ""); /* Parameter */ for(j=0; j < KineticLaw_getNumParameters( kl ); j++) { Parameter_t* pa = KineticLaw_getParameter( kl, j); if (SBase_isSetNotes((SBase_t*) pa)) printf(" "); printNotes((SBase_t*)pa, Parameter_getId(pa)); } } } /* Species */ for(i=0; i < Model_getNumSpecies(m); i++) { Species_t* sp = Model_getSpecies(m, i); printNotes((SBase_t*)sp, Species_getId(sp)); } /* Compartments */ for(i=0; i < Model_getNumCompartments( m ); i++) { Compartment_t* sp = Model_getCompartment(m, i); printNotes((SBase_t*)sp, Compartment_getId(sp)); } /* FunctionDefinition */ for(i=0; i < Model_getNumFunctionDefinitions(m); i++) { FunctionDefinition_t* sp = Model_getFunctionDefinition(m, i); printNotes((SBase_t*)sp, FunctionDefinition_getId(sp)); } /* UnitDefinition */ for(i=0; i < Model_getNumUnitDefinitions(m); i++) { UnitDefinition_t* sp = Model_getUnitDefinition( m, i); printNotes((SBase_t*)sp, UnitDefinition_getId(sp)); } /* Parameter */ for(i=0; i < Model_getNumParameters( m ); i++) { Parameter_t* sp = Model_getParameter( m, i); printNotes((SBase_t*)sp, Parameter_getId(sp)); } /* Rule */ for(i=0; i < Model_getNumReactions( m ); i++) { Rule_t* sp = Model_getRule(m, i); printNotes((SBase_t*)sp, ""); } /* InitialAssignment */ for(i=0; i < Model_getNumInitialAssignments(m); i++) { InitialAssignment_t* sp = Model_getInitialAssignment(m, i); printNotes((SBase_t*)sp, ""); } /* Event */ for(i=0; i < Model_getNumEvents(m); i++) { Event_t* sp = Model_getEvent(m, i); printNotes((SBase_t*)sp, Event_getId(sp)); /* Trigger */ if(Event_isSetTrigger( sp )) { Trigger_t* tg = Event_getTrigger(sp); if (SBase_isSetNotes( (SBase_t*) tg)) printf( " " ); printNotes((SBase_t*)tg, ""); } /* Delay */ if(Event_isSetDelay(sp)) { Delay_t* dl = Event_getDelay(sp); if (SBase_isSetNotes( (SBase_t*) dl)) printf( " " ); printNotes((SBase_t*) dl, ""); } /* EventAssignment */ for(j=0; j < Event_getNumEventAssignments(sp); j++) { EventAssignment_t* ea = Event_getEventAssignment(sp, j); if (SBase_isSetNotes( (SBase_t*) ea)) printf( " " ); printNotes((SBase_t*)ea, ""); } } /* SpeciesType */ for(i=0; i < Model_getNumSpeciesTypes(m); i++) { SpeciesType_t* sp = Model_getSpeciesType(m, i); printNotes((SBase_t*)sp, SpeciesType_getId(sp)); } /* Constraints */ for(i=0; i < Model_getNumConstraints(m); i++) { Constraint_t* sp = Model_getConstraint(m, i); printNotes((SBase_t*)sp, ""); } SBMLDocument_free( document ); return errors; }