/**
	@class Molecule
	@brief A class that embodies the properites of a Molecule such as its weight.

	@date $Date$

	@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.h
	@bug		None known
	@todo    Maybe convert this to a base class and have derived molecules
	
	<em> $Id$ </em>

*/

#include "Molecule.h"
//#include "Tips2003.h"
#include "Hitran2004.h"

#include <cassert>

Molecule::Molecule(const int hitranID, const int isotope) : _id(hitranID),
   _isotope(isotope)
{
	using namespace HITRAN_2004;
	assert(hitranID >0 && hitranID <= maxMolecules);
	assert(isotope >=0 && isotope <= moleculeData[hitranID-1].numberOfIsotopes);
}
Molecule::~Molecule()
{
}
int Molecule::Id() const 
{
	return _id; 
}
int Molecule::Isotope() const 
{ 
	return _isotope; 
}


std::string Molecule::Name() const
{
	using namespace HITRAN_2004;
	return std::string(moleculeData[_id-1].name);	
}
std::string Molecule::Chemical() const
{
	using namespace HITRAN_2004;
	return std::string(moleculeData[_id-1].commonFormula);
}

int Molecule::NumberOfIsotopes() const
{
	using namespace HITRAN_2004;
	return moleculeData[_id-1].numberOfIsotopes;
}
	
double Molecule::Weight() const
{
	using namespace HITRAN_2004;
	return (_isotope==0)? moleculeData[_id-1].wt[0]: moleculeData[_id-1].wt[_isotope-1];
}
double Molecule::Weight(const int isotope) const 
{
	using namespace HITRAN_2004;
	assert(isotope >0 && isotope <= moleculeData[_id-1].numberOfIsotopes);
	return moleculeData[_id-1].wt[isotope-1];
}
	
double Molecule::Abundance() const
{
	using namespace HITRAN_2004;
	return (_isotope==0)? moleculeData[_id-1].abundance[0] : moleculeData[_id-1].abundance[_isotope-1];
}
double Molecule::Abundance(const int isotope) const
{
	using namespace HITRAN_2004;
	assert(isotope >0 && isotope <= moleculeData[_id-1].numberOfIsotopes);
	return moleculeData[_id-1].abundance[isotope-1];
} 
	
int Molecule::Isotopologue() const
{
	using namespace HITRAN_2004;
	return (_isotope==0)? moleculeData[_id-1].isotopologue[0] : moleculeData[_id-1].isotopologue[_isotope-1];
}	
int Molecule::Isotopologue(const int isotope) const
{
	using namespace HITRAN_2004;
	assert(isotope >0 && isotope <= moleculeData[_id-1].numberOfIsotopes);
	return moleculeData[_id-1].isotopologue[isotope-1];
}
	 
std::string Molecule::Formula() const
{
	using namespace HITRAN_2004;
	return (_isotope==0)? std::string(moleculeData[_id-1].commonFormula):
	 std::string(moleculeData[_id-1].formula[_isotope-1]);	
}
std::string Molecule::Formula(const int isotope) const 
{
	using namespace HITRAN_2004;
	assert(isotope >0 && isotope <= moleculeData[_id-1].numberOfIsotopes);
	return std::string(moleculeData[_id-1].formula[isotope-1]);	
}
/*	 
double Molecule::TotalInternalPartitionSums(const double cellTemp) const
{
	double QT;
	using namespace TIPS_2003;
	assert( !(_id == 34 || _id == 39) );  // Atomic Oxygen and Methanol not available
	assert(cellTemp >= 70. && cellTemp <= 3000. );
	if(_isotope ==0) {
		atob( &cellTemp, &QT, Tdat, ( (tipsData[_id].qoft) +(0)*npts ), &npts);
	} else {
		atob( &cellTemp, &QT, Tdat, ( (tipsData[_id].qoft) +(_isotope-1)*npts ), &npts);
	}
	return QT;	
}
double Molecule::TotalInternalPartitionSums(const double cellTemp, const int isotope) const
{
	double QT;
	using namespace TIPS_2003;
	assert( !(_id == 34 || _id == 39) );  // Atomic Oxygen and Methanol not available
	assert(cellTemp >= 70. && cellTemp <= 3000. );
	assert(isotope > 0 && isotope <= tipsData[_id].numIsotopes);
	atob( &cellTemp, &QT, Tdat, ( (tipsData[_id].qoft) +(isotope-1)*npts ), &npts);
	return QT;	
	
}

double Molecule::TIPSAdjustment(const double cellTemp) const 
{
	using namespace HITRAN_2004;
	
	return (_isotope==0) ? moleculeData[_id-1].tips296[0] / 
				TotalInternalPartitionSums(cellTemp) :
			moleculeData[_id-1].tips296[_isotope-1] / 
				TotalInternalPartitionSums(cellTemp);
}
double Molecule::TIPSAdjustment(const double cellTemp,const int isotope) const 
{
	using namespace HITRAN_2004;
	assert(isotope >0 && isotope <= moleculeData[_id-1].numberOfIsotopes);
	return moleculeData[_id-1].tips296[isotope-1] / 
		TotalInternalPartitionSums(cellTemp,isotope);
}


double Molecule::Degeneracy() const
{
	using namespace TIPS_2003;
	assert( !(_id == 34 || _id == 39) );  // Atomic Oxygen and Methanol not available
	return (_isotope==0) ? *( (tipsData[_id].degen)+(0) ):  *( (tipsData[_id].degen)+(_isotope-1) );
}
double Molecule::Degeneracy(const int isotope) const 
{
	using namespace TIPS_2003;
	assert( !(_id == 34 || _id == 39) );  // Atomic Oxygen and Methanol not available
	assert(isotope > 0 && isotope <= tipsData[_id].numIsotopes);
	return *( (tipsData[_id].degen)+(isotope-1) );
}
	
*/
void Molecule::SetIsotope(const int isotope)
{
	using namespace HITRAN_2004;
	assert(isotope >=0 && isotope <= moleculeData[_id-1].numberOfIsotopes);
	_isotope=isotope;
}