opensmoke.h

OpenSMOKE++

OpenSMOKE++

Basilisk interface for the OpenSMOKE++ library, which is a C++ framework for numerical simulations of reacting systems with detailed kinetic mechanisms, including thousands of chemical species and reactions. It provides the functionalities for managing the calculation of thermodynamics and transport properties of mixtures and for handling the chemical kinetics.

OpenSMOKEInterface

This module requires an external library, which contains both the OpenSMOKE++ library itself, and the C interface which contains the functions that can be called from Basilisk. It can be downloaded from github and it can be easily compiled using cmake, provided the following external dependencies: OpenSMOKE++, boost, Eigen, libconfig++.

#ifndef OPENSMOKE_H
#define OPENSMOKE_H
#define OPENSMOKE 1

#include "OpenSMOKE_Interface.h"

#pragma autolink -L$OPENSMOKE_INTERFACE/build -lopensmoke

User Data

The variable kinfolder, with the path of the kinetic scheme folder relative to the path $OPENSMOKE_INTERFACE/kinetics, must be set by the user.

char * kinfolder, * liqfolder;

void molecular_weights (size_t ns, double * MW) {
  for (int i = 0; i < ns; i++)
    MW[i] = OpenSMOKE_MW (i);
}

int index_species (char * name) {
  return OpenSMOKE_IndexOfSpecies (name);
}

char ** new_species_names (size_t ns) {
  char ** species = (char **)malloc (ns*sizeof (char *));
  for (size_t i = 0; i < ns; i++)
    species[i] = strdup (OpenSMOKE_NamesOfSpecies (i));
  return species;
}

char ** new_species_names_liquid (size_t ns) {
  char ** species = (char **)malloc (ns*sizeof (char *));
  for (int i = 0; i < ns; i++) {
    const char * name = OpenSMOKE_NamesOfLiquidSpecies (i);
    int len = strlen (name);
    char corrname[len+1];
    strcpy (corrname, name);
    corrname[3 <= len ? len-3 : 0] = '\0';
    species[i] = strdup (corrname);
  }
  return species;
}

void free_species_names (size_t ns, char ** species) {
  for (size_t i = 0; i < ns; i++)
    free (species[i]);
  free (species);
}

#define MAX_KINFOLDER_LEN 1200

void kinetics (char * kinfolder, int * NS = NULL) {
  char kinfolder_root[MAX_KINFOLDER_LEN];
  sprintf (kinfolder_root, "%s/kinetics/%s/kinetics",
      getenv ("OPENSMOKE_INTERFACE"), kinfolder);

  OpenSMOKE_Init();
  OpenSMOKE_ReadKinetics (kinfolder_root);

  if (NS) *NS = OpenSMOKE_NumberOfSpecies();
}

void kinetics_liquid (char * kinfolder, int * NS = NULL) {
  char kinfolder_root[MAX_KINFOLDER_LEN];
  sprintf (kinfolder_root, "%s/kinetics/%s/kinetics",
      getenv ("OPENSMOKE_INTERFACE"), kinfolder);

  OpenSMOKE_ReadLiquidKinetics (kinfolder_root);

  if (NS) *NS = OpenSMOKE_NumberOfLiquidSpecies();
}

void properties_liquid (char * liqfolder) {
  char liqfolder_root[MAX_KINFOLDER_LEN];
  sprintf (liqfolder_root, "%s/kinetics/LiquidProperties/%s",
      getenv ("OPENSMOKE_INTERFACE"), liqfolder);

  OpenSMOKE_ReadLiquidProperties (liqfolder_root);
}

void kinetics_clean (void) {
  OpenSMOKE_Clean();
}

#endif

References

[cuoci2015opensmoke++]

Alberto Cuoci, Alessio Frassoldati, Tiziano Faravelli, and Eliseo Ranzi. Opensmoke++: An object-oriented framework for the numerical modeling of reactive systems with detailed kinetic mechanisms. Computer Physics Communications, 192:237–264, 2015.