OTS/OTSCPP/OTSData/Element.cpp

// describe elements

#include "stdafx.h"
#include "Element.h"


namespace OTSDATA
{
#pragma warning(disable: 4835)
	const CString CElement::theElementNameList{ _T("H,He")
		_T(",Li,Be,B,C,N,O,F,Ne")
		_T(",Na,Mg,Al,Si,P,S,Cl,Ar")
		_T(",K,Ca,Sc,Ti,V,Cr,Mn,Fe,Co,Ni,Cu,Zn,Ga,Ge,As,Se,Br,Kr")
		_T(",Rb,Sr,Y,Zr,Nb,Mo,Tc,Ru,Rh,Pd,Ag,Cd,In,Sn,Sb,Te,I,Xe")
		_T(",Cs,Ba,La")
		_T(",Ce,Pr,Nd,Pm,Sm,Eu,Gd,Tb,Dy,Ho,Er,Tm,Yb,Lu")
		_T(",Hf,Ta,W,Re,Os,Ir,Pt,Au,Hg,Tl,Pb,Bi,Po,At,Rn")
		_T(",Fr,Ra,Ac")
		_T(",Th,Pa,U,Np,Pu,Am,Cm,Bk,Cf,Es,Fm,Md,No,Lr") };

	std::vector<CString> CElement::m_theElementNameVector;
	
#pragma warning(default: 4835)
	// CElementChemistry

	// constructor
	CElementChemistry::CElementChemistry()
	{
		// initialization
		Init();
	}
	CElementChemistry::CElementChemistry(CString a_strName, const double a_dPercentage)
		: m_strName(a_strName)
		, m_dPercentage(a_dPercentage)
	{
	}

	// copy constructor
	CElementChemistry::CElementChemistry(const CElementChemistry& a_oSource)
	{
		// can't copy itself
		if (&a_oSource == this)
		{
			return;
		}

		// copy data over
		Duplicate(a_oSource);
	}

	// copy constructor
	CElementChemistry::CElementChemistry(CElementChemistry* a_poSource)
	{
		// input check
		ASSERT(a_poSource);
		if (!a_poSource)
		{
			return;
		}

		// can't copy itself
		if (a_poSource == this)
		{
			return;
		}

		// copy data over
		Duplicate(*a_poSource);
	}

	// =operator
	CElementChemistry& CElementChemistry::operator=(const CElementChemistry& a_oSource)
	{
		// cleanup
		Cleanup();

		// copy the class data over
		Duplicate(a_oSource);

		// return class
		return *this;
	}

	// ==operator
	BOOL CElementChemistry::operator==(const CElementChemistry& a_oSource)
	{
		// return test result
		return m_strName.Compare(a_oSource.m_strName) == 0 &&
			abs(m_dPercentage - a_oSource.m_dPercentage) < MIN_DOUBLE_VALUE;
	}

	// detractor
	CElementChemistry::~CElementChemistry()
	{
		Cleanup();
	}

	// CElementChemistry member functions

	// serialization
	

	/*void CElementChemistry::Serialize(bool isStoring, tinyxml2::XMLDocument * classDoc, tinyxml2::XMLElement * rootNode)
	{
		xmls::xString xStrName;
		xmls::xDouble xPercentage;
		xmls::Slo slo;
		slo.Register("StrName", &xStrName);
		slo.Register("Percentage", &xPercentage);
		if (isStoring)
		{
			xStrName = m_strName;
			xPercentage = m_dPercentage;
			slo.Serialize(true, classDoc, rootNode);
		}
		else
		{
			slo.Serialize(false, classDoc, rootNode);
			m_strName=xStrName.value().c_str();
			xPercentage = m_dPercentage;
			
		}
	}*/

// protected

	// cleanup
	void CElementChemistry::Cleanup()
	{
		// nothing needs to be done at the moment
	}

	// initialization
	void CElementChemistry::Init()
	{
		m_strName = _T("");
		m_dPercentage = 0.0;
	}

	// duplication
	void CElementChemistry::Duplicate(const CElementChemistry& a_oSource)
	{
		// initialization
		Init();

		// copy data over
		m_strName = a_oSource.m_strName;
		m_dPercentage = a_oSource.m_dPercentage;
	}

	// CElementArea

 
//	public:

	CElementArea::CElementArea()												// constructor
	{
		// initialization
		Init();
	}
	CElementArea::CElementArea(const CElementArea& a_oSource)								// copy constructor
	{
		// can't copy itself
		if (&a_oSource == this)
		{
			return;
		}

		// copy data over
		Duplicate(a_oSource);
	}
	CElementArea::CElementArea(CElementArea* a_poSource)									// copy constructor
	{
		// input check
		ASSERT(a_poSource);
		if (!a_poSource)
		{
			return;
		}

		// can't copy itself
		if (a_poSource == this)
		{
			return;
		}

		// copy data over
		Duplicate(*a_poSource);
	}
	CElementArea& CElementArea::operator=(const CElementArea& a_oSource)					// =operator
	{
		// cleanup
		Cleanup();

		// copy the class data over
		Duplicate(a_oSource);

		// return class
		return *this;
	}
	BOOL CElementArea::operator==(const CElementArea& a_oSource)							// ==operator
	{
		// element chemistry list
		if ((int)m_listCElementChemistries.size() == (int)a_oSource.m_listCElementChemistries.size())
		{
			return FALSE;
		}

		for (int i = 0; i< (int)m_listCElementChemistries.size(); i++)
		{
			if (!(m_listCElementChemistries[i] == a_oSource.m_listCElementChemistries[i]))
			{
				return FALSE;
			}
		}

		// return test result
		return abs(m_dArea - a_oSource.m_dArea) < MIN_DOUBLE_VALUE;
		
	}

	CElementArea::~CElementArea()												// detractor
	{
		Cleanup();
	}
																				// serialization
	

	// element chemistry list
	void CElementArea::SetElementList(CElementChemistriesList a_listElementChemistries)
	{
		for (auto pElementChemisty : a_listElementChemistries)
		{
			CElementChemistryPtr pElementChemistyNew = CElementChemistryPtr(new CElementChemistry(*pElementChemisty.get()));
			m_listCElementChemistries.push_back(pElementChemistyNew);
		}
	}
			
//	protected:

	// cleanup 
	void CElementArea::Cleanup()
	{
		m_listCElementChemistries.clear();
	}

	// initialization
	void CElementArea::Init()
	{
		m_listCElementChemistries.clear();
	}

	// duplication
	void CElementArea::Duplicate(const CElementArea& a_oSource)
	{
		// initialization
		Init();

		// copy data over
		m_dArea = a_oSource.m_dArea;
		SetElementList(a_oSource.m_listCElementChemistries);
	}

	// CElement

 
	// constructor
	CElement::CElement()
	{
		// initialization
		Init();
	}
	CElement::CElement(long a_nAtomNum)
	{
		// initialization
		Init();

		// assign class member
		if (a_nAtomNum >= ATOMIC_NUMBER_MIN && a_nAtomNum <= ATOMIC_NUMBER_MAX)
		{
			m_nAtomNum = a_nAtomNum;
		}
	}
	CElement::CElement(CString a_strName)
	{
		// initialization
		Init();

		// try to find matched name
		//InitNamesList();
		for(int i = 0; i < ATOMIC_NUMBER_MAX; ++i)
		{
			if (ELEMENT_NAMES[i].Compare(a_strName) == 0)
			{
				// got it
				m_nAtomNum = i + 1;
				break;
			}
		}
	}
	// copy constructor
	CElement::CElement(const CElement& a_oSource)
	{
		// can't copy itself
		if (&a_oSource == this)
		{
			return;
		}

		// copy data over
		Duplicate(a_oSource);
	}

	// copy constructor
	CElement::CElement(CElement* a_poSource)
	{
		// input check
		ASSERT(a_poSource);
		if (!a_poSource)
		{
			return;
		}

		// can't copy itself
		if (a_poSource == this)
		{
			return;
		}

		// copy data over
		Duplicate(*a_poSource);
	}

	// =operator
	CElement& CElement::operator=(const CElement& a_oSource)
	{
		// cleanup
		Cleanup();

		// copy the class data over
		Duplicate(a_oSource);

		// return class
		return *this;
	}

	// ==operator
	BOOL CElement::operator==(const CElement& a_oSource)
	{
		// return test result
		return m_nAtomNum == a_oSource.m_nAtomNum && abs(m_dPercentage - a_oSource.m_dPercentage) < MIN_DOUBLE_VALUE;
	}

	// destructor
	CElement::~CElement()
	{
		// cleanup
		Cleanup();
	}

	// CElement member functions

	// serialization
 

	// percentage
	void CElement::SetPercentage(double a_dPercentage)
	{
		if (a_dPercentage >= PERCENTAGE_MIN && a_dPercentage <= PERCENTAGE_MAX)
		{
			m_dPercentage = a_dPercentage;
		}
	}
	double CElement::GetMolarPercentage()
	{
		double dMolarPercentage = MIN_DOUBLE_VALUE;
		if (m_nAtomNum < 0 || m_nAtomNum >= ATOMIC_NUMBER_MAX)
		{
			double dAtomWeight = GetAtomWeight();
			dMolarPercentage = m_dPercentage / dAtomWeight;
		}
		return dMolarPercentage;
	}

	// name
	CString CElement::GetName()
	{
		CString strName = _T("");
		if (m_nAtomNum < 0 || m_nAtomNum >= ATOMIC_NUMBER_MAX)
		{
			return strName;
		}
		strName = ELEMENT_NAMES[m_nAtomNum - 1];
		return strName;
	}
	CString CElement::GetName(long a_nAtomNum)
	{
		CString strName = _T("");
		if (a_nAtomNum < 0 || a_nAtomNum >= ATOMIC_NUMBER_MAX)
		{
			return strName;
		}
		strName = ELEMENT_NAMES[a_nAtomNum - 1];
		return strName;
	}
	long CElement::GetAtomicNum(CString a_strName)
	{
		long nNum = -1;
		for (int i = 0; i < ATOMIC_NUMBER_MAX; i++)
		{
			if (a_strName.CompareNoCase(ELEMENT_NAMES[i]) == 0)
			{
				nNum = (i + 1);
				break;
			}
		}

		return nNum;
	}

	// atomic weight
	double CElement::GetAtomWeight()
	{
		double dAtomWeight = ATOMIC_WEIGHT_INVALID;
		if (m_nAtomNum < 0 || m_nAtomNum >= ATOMIC_NUMBER_MAX)
		{
			return dAtomWeight;
		}
		dAtomWeight = ELEMENT_ATOMIC_WEIGHT_VALUES[m_nAtomNum - 1];
		return dAtomWeight; 
	}
	double CElement::GetAtomWeight(long a_nAtomNum)
	{
		double dAtomWeight = ATOMIC_WEIGHT_INVALID;
		if (a_nAtomNum < 0 || a_nAtomNum >= ATOMIC_NUMBER_MAX)
		{
			return dAtomWeight;
		}
		dAtomWeight = ELEMENT_ATOMIC_WEIGHT_VALUES[a_nAtomNum - 1];
		return dAtomWeight;
	}
	double CElement::GetAtomWeight(CString a_strName)
	{
		double dAtomWeight = ATOMIC_WEIGHT_INVALID;
		for (int i = 0; i < ATOMIC_NUMBER_MAX; i++)
		{
			if (a_strName.CompareNoCase(ELEMENT_NAMES[i]) == 0)
			{
				dAtomWeight = ELEMENT_ATOMIC_WEIGHT_VALUES[i];
				break;
			}
		}
		return dAtomWeight;
	}

	// energy values
	double CElement::GetEnergyValueK()
	{
		double dEnergyValueK = ENERGY_VALUE_INVALID;
		if (m_nAtomNum < 0 || m_nAtomNum >= ATOMIC_NUMBER_MAX)
		{
			return dEnergyValueK;
		}
		dEnergyValueK = ELEMENT_ENERGY_VALUES_K[m_nAtomNum - 1];
		return dEnergyValueK;
	}
	double CElement::GetEnergyValueK(long a_nAtomNum)
	{
		double dEnergyValueK = ENERGY_VALUE_INVALID;
		if (a_nAtomNum < 0 || a_nAtomNum >= ATOMIC_NUMBER_MAX)
		{
			return dEnergyValueK;
		}
		dEnergyValueK = ELEMENT_ENERGY_VALUES_K[a_nAtomNum - 1];
		return dEnergyValueK;
	}
	double CElement::GetEnergyValueL()
	{
		double dEnergyValueL = ENERGY_VALUE_INVALID;
		if (m_nAtomNum < 0 || m_nAtomNum >= ATOMIC_NUMBER_MAX)
		{
			return dEnergyValueL;
		}
		dEnergyValueL = ELEMENT_ENERGY_VALUES_L[m_nAtomNum - 1];
		return dEnergyValueL;
	}
	double CElement::GetEnergyValueL(long a_nAtomNum)
	{
		double dEnergyValueL = ENERGY_VALUE_INVALID;
		if (a_nAtomNum < 0 || a_nAtomNum >= ATOMIC_NUMBER_MAX)
		{
			return dEnergyValueL;
		}
		dEnergyValueL = ELEMENT_ENERGY_VALUES_L[a_nAtomNum - 1];
		return dEnergyValueL;
	}	
	double CElement::GetEnergyValueM()
	{
		double dEnergyValueM = ENERGY_VALUE_INVALID;
		if (m_nAtomNum < 0 || m_nAtomNum >= ATOMIC_NUMBER_MAX)
		{
			return dEnergyValueM;
		}
		dEnergyValueM = ELEMENT_ENERGY_VALUES_M[m_nAtomNum - 1];
		return dEnergyValueM;
	}
	double CElement::GetEnergyValueM(long a_nAtomNum)
	{
		double dEnergyValueM = ENERGY_VALUE_INVALID;
		if (a_nAtomNum < 0 || a_nAtomNum >= ATOMIC_NUMBER_MAX)
		{
			return dEnergyValueM;
		}
		dEnergyValueM = ELEMENT_ENERGY_VALUES_M[a_nAtomNum - 1];
		return dEnergyValueM;
	}
	std::vector<double> CElement::GetEnergyValues()
	{
		std::vector<double> vEnergyValues;
		if (m_nAtomNum < 0 || m_nAtomNum >= ATOMIC_NUMBER_MAX)
		{
			return vEnergyValues;
		}
		double dEnergyValue = ELEMENT_ENERGY_VALUES_K[m_nAtomNum - 1];
		vEnergyValues.push_back(dEnergyValue);
		dEnergyValue = ELEMENT_ENERGY_VALUES_L[m_nAtomNum - 1];
		vEnergyValues.push_back(dEnergyValue);
		dEnergyValue = ELEMENT_ENERGY_VALUES_M[m_nAtomNum - 1];
		vEnergyValues.push_back(dEnergyValue);
		return vEnergyValues;
	}
	std::vector<double> CElement::GetEnergyValues(long a_nAtomNum)
	{
		std::vector<double> vEnergyValues;
		if (a_nAtomNum < 0 || a_nAtomNum >= ATOMIC_NUMBER_MAX)
		{
			return vEnergyValues;
		}
		double dEnergyValue = ELEMENT_ENERGY_VALUES_K[a_nAtomNum - 1];
		vEnergyValues.push_back(dEnergyValue);
		dEnergyValue = ELEMENT_ENERGY_VALUES_L[a_nAtomNum - 1];
		vEnergyValues.push_back(dEnergyValue);
		dEnergyValue = ELEMENT_ENERGY_VALUES_M[a_nAtomNum - 1];
		vEnergyValues.push_back(dEnergyValue);
		return vEnergyValues;
	}

	std::vector<CString>& CElement::GetElementNameList()
	{
		if (CElement::m_theElementNameVector.empty())
		{
			int tokenPos = 0;
			auto strToken = theElementNameList.Tokenize(_T(","), tokenPos);
			while (!strToken.IsEmpty())
			{
				CElement::m_theElementNameVector.push_back(strToken);
				strToken = theElementNameList.Tokenize(_T(","), tokenPos);
			}
		}

		return CElement::m_theElementNameVector;
	}

	CElementChemistriesList CElement::ExtractElementChemistrys(CString a_strSource)
	{

		CElementChemistriesList listElementChemistrys;

		std::vector<CString>& vElementNames = GetElementNameList();

		// separate the source strings into strings
		CString strSeperator = _T("\n");
		std::vector<CString> vLineStrings = CElement::SplitString(a_strSource, strSeperator);

		// strings to elements
		const long ELEMENT_STRING_NUMBER = 3;
		const long EXTRA_CHAR_NUMBER = 6;
		long count = 1;
		for (auto& str : vLineStrings)
		{
			str.Trim(_T("\n"));
			if (str.GetLength() <= EXTRA_CHAR_NUMBER)
			{
				continue;
			}

			strSeperator = _T(",");
			std::vector<CString> vStrings = CElement::SplitString(str, strSeperator);

			if (vStrings.size() == ELEMENT_STRING_NUMBER)
			{
				// create an element chemistry data
				CElementChemistryPtr oElementChemistry = CElementChemistryPtr(new CElementChemistry());

				// name (extra char "Quant=")
				CString strTemp = vStrings[0];
				long nNameStringLength = strTemp.GetLength();

				// invalid name string?
				if (nNameStringLength <= EXTRA_CHAR_NUMBER)
				{
					continue;
				}

				// element name
				CString strName = strTemp.Right(nNameStringLength - EXTRA_CHAR_NUMBER);

				// make sure the element name is valid
				auto itr = std::find(vElementNames.begin(), vElementNames.end(), strName);
				if (itr == vElementNames.end())
				{
					// invalid element name
					continue;
				}		
				oElementChemistry->SetName(strName);
				// percentage
				double dPercentge = _tstof(vStrings[2]);
				oElementChemistry->SetPercentage(dPercentge);
				listElementChemistrys.push_back(oElementChemistry);
			}
		}

		return listElementChemistrys;
	}

	void CElement::Serialize(bool isStoring, tinyxml2::XMLDocument * classDoc, tinyxml2::XMLElement * rootNode)
	{
		// atomic number
		xmls::xLong xnAtomNum;
		// percentage
		xmls::xDouble xdPercentage;
		xmls::xString xEleName;
		xmls::Slo slo;
		slo.Register("ElementName", &xEleName);
		slo.Register("AtomNum", &xnAtomNum);
		slo.Register("Percentage", &xdPercentage);

		if (isStoring)
		{
			xEleName = this->GetName();
			xnAtomNum = m_nAtomNum;
			xdPercentage = m_dPercentage;

			slo.Serialize(true, classDoc, rootNode);
		}
		else
		{
			slo.Serialize(false, classDoc, rootNode);

			m_nAtomNum = xnAtomNum.value();
			m_dPercentage = xdPercentage.value();
		}
	}


	// cleanup
	void CElement::Cleanup()
	{
		// nothing needs to be done at the moment
	}

	// initialization
	void CElement::Init()
	{
		m_nAtomNum = ATOMIC_NUMBER_INVALID;
		m_dPercentage = PERCENTAGE_DEFAULT;
	}

	// duplication
	void CElement::Duplicate(const CElement& a_oSource) 
	{
		// initialization
		Init();

		// copy data over
		m_nAtomNum = a_oSource.m_nAtomNum;
		m_dPercentage = a_oSource.m_dPercentage;
	}

	// const CString& a_sSource
	// LPCTSTR a_sSep -- separator 
	std::vector<CString> CElement::SplitString(const CString& a_strSource, LPCTSTR a_strSep)
	{
		// string list
		std::vector<CString> listString;

		// source string
		CString strSource = a_strSource;

		// find the first separator
		int nPosLast = 0;
		auto nPos = strSource.Find(a_strSep, nPosLast);

		// found the separator?
		while (nPos >= nPosLast)
		{
			// there is no string between two seperator if nPos == nPosLast
			if (nPos == nPosLast)
			{
				listString.push_back(_T(""));
				nPosLast++;
			}
			else
			{
				// get the string between two separator
				CString strValue = strSource.Mid(nPosLast, nPos - nPosLast);
				strValue.Trim();

				// add the string into the string list
				listString.push_back(strValue);

				nPosLast = nPos + 1;
			}

			// try to find the next separator
			nPos = strSource.Find(a_strSep, nPosLast);
		}

		// push the last one into the string list
		CString strLastValue = strSource.Right(strSource.GetLength() - nPosLast);
		strLastValue.Trim();
		listString.push_back(strLastValue);

		// return the string list
		return listString;
	}

	double CElementChemistry::GetMolarPercentage()
	{
		// molar percentage
		double dMolarPercentage = 0.0;

		// get atomic weight of the element
		double dAtomWeight = CElement::GetAtomWeight(m_strName);

		// make sure atomic weight is valid
		if (dAtomWeight > 0.0)
		{
			// calculate molar percentage
			dMolarPercentage = m_dPercentage / dAtomWeight;
		}
		return dMolarPercentage;
	}

	void CElementChemistry::SetMolarPercentage(double a_dMolarPer)
	{
		// get atomic weight of the element
		double dAtomWeight = CElement::GetAtomWeight(m_strName);

		// set percentage
		m_dPercentage = a_dMolarPer * dAtomWeight / 100.0;
	}

}