Heed::MoleculeDefs Class Reference

Library of molecules. More...

#include <MoleculeDef.h>

Static Public Member Functions
static const std::list< MoleculeDef > &	getMolecules ()
static const MoleculeDef *	getMolecule (const std::string &fnotation)
static void	printMolecules (std::ostream &file)
	Print all registered molecules.

Detailed Description

Library of molecules.

Definition at line 97 of file MoleculeDef.h.

Member Function Documentation

getMolecule()

const MoleculeDef * Heed::MoleculeDefs::getMolecule ( const std::string & fnotation )

static

Return the address of the molecule with this name. If there is no molecule with this notation, the function returns NULL but does not terminate the program as that for AtomDef. Be careful.

Definition at line 157 of file MoleculeDef.cpp.

                                                                       {
  for (const auto& molecule : getMolecules()) {
    if (molecule.notation() == fnotation) return &molecule;
  }
  return nullptr;
}

Referenced by Heed::GasDef::GasDef(), and Heed::GasDef::GasDef().

getMolecules()

const std::list< MoleculeDef > & Heed::MoleculeDefs::getMolecules ( )

static

Definition at line 164 of file MoleculeDef.cpp.

                                                       {
  if (!molecules.empty()) return molecules;
  molecules.emplace_back(MoleculeDef("Hydrogen", "H2", "H", 2));
  molecules.emplace_back(MoleculeDef("Helium", "He", "He", 1));
  molecules.emplace_back(MoleculeDef("Nitrogen", "N2", "N", 2));
  molecules.emplace_back(MoleculeDef("Oxygen", "O2", "O", 2));
  molecules.emplace_back(MoleculeDef("Neon", "Ne", "Ne", 1));
  // molecules.emplace_back(MoleculeDef("Argon_without_K", "Ar_without_K",
  //                                    "Ar_without_K", 1));
  molecules.emplace_back(MoleculeDef("Argon", "Ar", "Ar", 1,
      std::make_shared<VanDerWaals>(48.6 * bar, 150.7 * kelvin)));
  molecules.emplace_back(MoleculeDef("Krypton", "Kr", "Kr", 1,
      std::make_shared<VanDerWaals>(55.0 * bar, 209.4 * kelvin)));
  molecules.emplace_back(MoleculeDef("Xenon", "Xe", "Xe", 1,
      std::make_shared<VanDerWaals>(55.0 * bar, 209.4 * kelvin)));
 
  molecules.emplace_back(MoleculeDef("NH3", "NH3", "N", 1, "H", 3));
  molecules.emplace_back(MoleculeDef("N2O", "N2O", "N", 2, "O", 1));
  molecules.emplace_back(MoleculeDef("CO2", "CO2", "C", 1, "O", 2));
  molecules.emplace_back(MoleculeDef("CH4", "CH4", "C", 1, "H", 4,
      std::make_shared<VanDerWaals>(4.64e6 * hep_pascal, 
                                    (273.15 - 82.5) * kelvin)));
  molecules.emplace_back(MoleculeDef("CF4", "CF4", "C", 1, "F", 4,
      std::make_shared<VanDerWaals>(42.5 * bar, 369.8 * kelvin)));
  molecules.emplace_back(MoleculeDef("SF4", "SF4", "S", 1, "F", 4));
  molecules.emplace_back(MoleculeDef("SF6", "SF6", "S", 1, "F", 6));
  molecules.emplace_back(MoleculeDef("C2H2", "C2H2", "C", 2, "H", 2));
  molecules.emplace_back(MoleculeDef("C2H4", "C2H4", "C", 2, "H", 4));
  molecules.emplace_back(MoleculeDef("C2H6", "C2H6", "C", 2, "H", 6));
  molecules.emplace_back(MoleculeDef("C3H8", "C3H8", "C", 3, "H", 8,
      std::make_shared<VanDerWaals>(42.5 * bar, 369.8 * kelvin)));
  molecules.emplace_back(MoleculeDef("C4H10", "C4H10", "C", 4, "H", 10,
      std::make_shared<VanDerWaals>(40.0 * bar, 418.3 * kelvin)));
  molecules.emplace_back(MoleculeDef("C2H2F4", "C2H2F4", "C", 2, "F", 4, "H", 2));
  molecules.emplace_back(MoleculeDef("H2O", "H2O", "H", 2, "O", 1,
      std::make_shared<VanDerWaals>(22.9e6 * hep_pascal, (273.15 + 374.15) * kelvin)));
  molecules.emplace_back(MoleculeDef("Methylal", "Methylal", "O", 2, "C", 3, "H", 8,
      std::make_shared<VanDerWaals>(39.5 * bar, 480.6 * kelvin)));
 
  // Additional molecule definitions for compatibility with Magboltz
  molecules.emplace_back(MoleculeDef("C5H12", "C5H12", "C", 5, "H", 12));
  molecules.emplace_back(MoleculeDef("NO", "NO", "N", 1, "O", 1));
  molecules.emplace_back(MoleculeDef("CO", "CO", "C", 1, "O", 1));
  molecules.emplace_back(MoleculeDef("DME", "DME", "C", 2, "H", 6, "O", 1));
  molecules.emplace_back(MoleculeDef("C2F6", "C2F6", "C", 2, "F", 6));
  molecules.emplace_back(MoleculeDef("C3H6", "C3H6", "C", 3, "H", 6));
  molecules.emplace_back(MoleculeDef("CH3OH", "CH3OH", "C", 1, "H", 4, "O", 1));
  molecules.emplace_back(MoleculeDef("C2H5OH", "C2H5OH", "C", 2, "H", 6, "O", 1));
  molecules.emplace_back(MoleculeDef("C3H7OH", "C3H7OH", "C", 3, "H", 8, "O", 1));
  molecules.emplace_back(MoleculeDef("Cs", "Cs", "Cs", 1));
  molecules.emplace_back(MoleculeDef("F2", "F2", "F", 2));
  molecules.emplace_back(MoleculeDef("CS2", "CS2", "C", 1, "S", 2));
  molecules.emplace_back(MoleculeDef("COS", "COS", "C", 1, "O", 1, "S", 1));
  molecules.emplace_back(MoleculeDef("BF3", "BF3", "B", 1, "F", 3));
  molecules.emplace_back(MoleculeDef("C2HF5", "C2HF5", "C", 2, "H", 1, "F", 5));
  molecules.emplace_back(MoleculeDef("CHF3", "CHF3", "C", 1, "H", 1, "F", 3));
  molecules.emplace_back(MoleculeDef("CF3Br", "CF3Br", "C", 1, "F", 3, "Br", 1));
  molecules.emplace_back(MoleculeDef("C3F8", "C3F8", "C", 3, "F", 8));
  molecules.emplace_back(MoleculeDef("O3", "O3", "O", 3));
  molecules.emplace_back(MoleculeDef("Hg", "Hg", "Hg", 1));
  molecules.emplace_back(MoleculeDef("H2S", "H2S", "H", 2, "S", 1));
  molecules.emplace_back(MoleculeDef("GeH4", "GeH4", "Ge", 1, "H", 4));
  molecules.emplace_back(MoleculeDef("SiH4", "SiH4", "Si", 1, "H", 4));
  molecules.emplace_back(MoleculeDef("CCl4", "CCl4", "C", 1, "Cl", 4));
  return molecules;
}

Referenced by getMolecule(), and printMolecules().

printMolecules()

void Heed::MoleculeDefs::printMolecules ( std::ostream & file )

static

Print all registered molecules.

Definition at line 150 of file MoleculeDef.cpp.

                                                  {
  Ifile << "MoleculeDefs::printMolecules:\n";
  for (const auto& molecule : getMolecules()) {
    file << molecule;
  }
}

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The documentation for this class was generated from the following files:

• MoleculeDef.h
• MoleculeDef.cpp