#ifndef _MOLECULE_H_
#define _MOLECULE_H_
/**
	@file Molecule.h
	@brief The header file for the Molecule class.

	@date $Date: 2008/03/27 15:46:07 $

	@version $Rev$

	@author
		- Lance Deaver

	@copyright
		(©) Copyright 2006 by GATS Inc.
		11864 Canon Blvd., Suite 101, Newport News, VA 23606

		All Rights Reserved. No part of this software or publication may be
		reproduced, stored in a retrieval system, or transmitted, in any form
		or by any means, electronic, mechanical, photocopying, recording, or
		otherwise without the prior written permission of GATS Inc.

	@see		Molecule
	@bug		None known

	<em> $Id: Molecule.h,v 1.1 2008/03/27 15:46:07 deaver Exp deaver $ </em>
*/

#include<string>

class Molecule
{

protected:
	int _id;
	int _isotope;
public:
/**
 * @brief the recommended constructor for the Molecule class
 */
	Molecule(const int gasid=1, const int isotope=0);

	virtual ~Molecule();
/**
 * @brief Return the Id for the molecule
 */	
	virtual int Id() const;
/**
 * @brief Return the isotope Id for the Molecule 
 */
	virtual int Isotope() const;
/**
 * @brief Return the long name of the molecule for example "ozone"
 */
	virtual std::string Name() const;
/**
 * @brief Return the Chemical formulat for the molecule for example "O3"
 */
	virtual std::string Chemical() const;
/**
 * @brief Return the Number of Isotopes available for this molecule
 */
	virtual int NumberOfIsotopes() const;
/**
 * @brief Return the Molecular weight of the current molecule and isotope
 */	
	virtual double Weight() const;
/**
 * @brief Return the Molecular weight for a specified isotope of the current molecule
 */
	virtual double Weight(const int isotope) const ;
/**
 * @brief Return the Abundance Ratio for the current molecule and isotope.
 */ 	
	virtual double Abundance() const; 
/**
 * @brief Return the Abundance Ratio for a specified isotope of the current molecule.
 */
	virtual double Abundance(const int isotope) const ;
/**
 * @brief Return the isotopologue value for the current molecule and Isotope.
 */
	virtual int Isotopologue() const;	
/**
 * @brief Return the isotopologue value for a specified isotope of the current molecule.
 */
	virtual int Isotopologue(const int isotope) const;
/**
 * @brief Return a string containing the molecular formula for the current molecule and isotope.
 */	 
	virtual std::string Formula() const;
/**
 * @brief Return a string containing the molecular formula for a specified isotope for the current molecule.
 */
	virtual std::string Formula(const int isotope) const ;
/**
 * @brief Return the Total internal partition sums value for the molecule at a specified temperature
 */	 
//	virtual double TotalInternalPartitionSums(const double cellT) const;
/** 
 * @brief Return the Total internal partition Sums value for a specified isotope at a specified temperature.
 */
//	virtual double TotalInternalPartitionSums(const double cellT, const int isotope) const;
/**
 * @brief Return the degeneracy value for the current molecule and isotope
 */	
//	virtual double Degeneracy() const;
/**
 * @brief Return the degeracy value for the current molecule and a specific isotope.
 */
//	virtual double Degeneracy(const int isotope) const ;
/**
 * @brief Return the ratio of TIPS @ 296K / TIPS @ the cell temperature.
 */	
//	virtual double TIPSAdjustment(const double cellTemp) const;
/**
 * @brief Return the ratio of TIPS @ 296K / TIPS @ the cell temperature for a specific isotope.
 */
//	virtual double TIPSAdjustment(const double cellTemp, const int isotope) const ;
/**
 * @brief Set the molecule isotope to a new value.
 */
	virtual void SetIsotope(const int isotope);
};

#endif //_MOLECULE_H_