16c8a59ca5
Bugs include quite a few errors in the copy constructors and assignment operator functions, which, for most of them, have been checked against a sample problem, HMW_dupl_test, for the very first time. Note, the duplMyselfAsThermoPhase() routines are now working.
518 lines
14 KiB
C++
Executable file
518 lines
14 KiB
C++
Executable file
/**
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* @file Constituents.cpp
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* Header file Class \link Cantera::Constituents Constitutents\endlink which
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* manages a set of elements and species (see \ref phases).
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*/
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/* $Author$
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* $Date$
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* $Revision$
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*
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*/
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// Copyright 2001 California Institute of Technology
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#ifdef WIN32
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#pragma warning(disable:4786)
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#endif
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#include "Constituents.h"
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#include "Elements.h"
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using namespace std;
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namespace Cantera {
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/*
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* Constructor sets all base variable types to zero. Also, it
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* sets the pointer to the Elements object for this object to the
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* default value of BaseElements. If the BaseElements Elements
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* object doesn't exist, it creates it.
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*
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* Input
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* --------
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* ptr_Elements: If the Constituents object requires a different
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* Elements object than the default one, input
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* address here. This argument defaults to null,
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* in which case the default Elements Object is
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* chosen.
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*/
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/*
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* DGG: I have reversed the role of ptr_Elements. In this version,
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* the default is that a new Elements object is created, so this
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* Constituents object is independent of any other object. But if
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* ptr_Elements is supplied, it will be used. This way, a class
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* implementing a multi-phase mixture is responsible for
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* maintaining the global elements list for the mixture, and no
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* static global element list is required.
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*/
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Constituents::Constituents(Elements* ptr_Elements) :
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m_kk(0),
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m_speciesFrozen(false) ,
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m_Elements(ptr_Elements)
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{
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if (!m_Elements) m_Elements = new Elements();
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// Register subscription to Elements object whether or not we
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// created it here.
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m_Elements->subscribe();
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}
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/**
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* Destructor for class Constituents.
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*
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* Some cleanup of of the Global_Elements_List array is
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* effected by unsubscribing to m_Elements.
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*/
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Constituents::~Constituents()
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{
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int ileft = m_Elements->unsubscribe();
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/*
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* Here we may delete Elements Objects or not. Right now, we
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* will delete them. We also delete the global pointer entry
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* to keep everything consistent.
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*/
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if (ileft <= 0) {
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vector<Elements *>::iterator it;
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for (it = Elements::Global_Elements_List.begin();
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it != Elements::Global_Elements_List.end(); ++it) {
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if (*it == m_Elements) {
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Elements::Global_Elements_List.erase(it);
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break;
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}
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}
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delete m_Elements;
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}
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}
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int Constituents::nElements() const { return m_Elements->nElements(); }
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/**
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* Return the Atomic weight of element m.
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* units = Kg / Kmol
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*/
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doublereal Constituents::atomicWeight(int m) const {
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return m_Elements->atomicWeight(m);
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}
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/**
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* returns a reference to the vector of atomic weights pertinent
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* to this constituents object
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* units = kg / Kmol
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*/
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const vector_fp& Constituents::atomicWeights() const {
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return m_Elements->atomicWeights();
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}
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/**
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* Return the atomic number of element m.
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*/
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int Constituents::atomicNumber(int m) const {
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return m_Elements->atomicNumber(m);
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}
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/**
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* Add an element to the set.
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* @param symbol symbol string
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* @param weight atomic weight in kg/mol.
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*
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* If weight is not given, then a lookup is performed in the
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* element object
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*
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*/
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void Constituents::
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addElement(const std::string& symbol, doublereal weight)
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{
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m_Elements->addElement(symbol, weight);
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}
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void Constituents::
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addElement(const XML_Node& e)
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{
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m_Elements->addElement(e);
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}
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/*
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* Add a unique element to the set. A check on the symbol is made
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* If the symbol is already an element, then a new element is
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* not created.
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*
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* @param symbol symbol string
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* @param weight atomic weight in kg/mol.
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*
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* If weight is not given, then a lookup is performed in the
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* element object
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*
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* -> Passthrough to the Element lvl.
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*/
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void Constituents::
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addUniqueElement(const std::string& symbol, doublereal weight)
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{
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m_Elements->addUniqueElement(symbol, weight);
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}
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void Constituents::
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addUniqueElement(const XML_Node& e)
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{
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m_Elements->addUniqueElement(e);
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}
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void Constituents::addElementsFromXML(const XML_Node& phase) {
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m_Elements->addElementsFromXML(phase);
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}
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/*
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* -> Passthrough to the Element lvl.
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*/
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void Constituents::freezeElements() {
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m_Elements->freezeElements();
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}
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/*
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* -> Passthrough to the Element lvl.
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*/
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bool Constituents::elementsFrozen() {
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return m_Elements->elementsFrozen();
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}
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/*
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* Index of element named \a name. The index is an integer
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* assigned to each element in the order it was added,
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* beginning with 0 for the first element. If \a name is not
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* the name of an element in the set, then the value -1 is
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* returned.
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*
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*
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* -> Passthrough to the Element class.
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*/
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int Constituents::elementIndex(std::string name) const {
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return (m_Elements->elementIndex(name));
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}
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/*
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* Name of the element with index m.
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*
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* This is a passthrough routine to the Element object.
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* @param m @{ Element index. @}
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* \exception If m < 0 or m >= nElements(), the
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* exception, ElementRangeError, is thrown.
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*/
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string Constituents::elementName(int m) const {
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return (m_Elements->elementName(m));
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}
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/*******************************************************************
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*
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* elementNames():
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*
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* Returns a read-only reference to the vector of element names.
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* @code
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* Constituents c;
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* ...
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* const vector<string>& enames = c.elementNames();
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* int n = enames.size();
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* for (int i = 0; i < n; i++) cout << enames[i] << endl;
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* @endcode
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*
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*
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* -> Passthrough to the Element lvl.
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*/
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const vector<string>& Constituents::elementNames() const {
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return m_Elements->elementNames();
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}
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/**********************************************************************
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*
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* molecularWeight()
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*
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* Returns the molecular weight of a species given the species index
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*
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* units = kg / kmol.
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*/
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doublereal Constituents::molecularWeight(int k) const {
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if (k < 0 || k >= nSpecies()) {
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throw SpeciesRangeError("Constituents::molecularWeight",
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k, nSpecies());
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}
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return m_weight[k];
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}
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/**********************************************************************
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*
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* molecularWeights()
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*
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* Returns a const reference to the vector of molecular weights
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* for all of the species defined in the object.
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*
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* units = kg / kmol.
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*/
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const array_fp& Constituents::molecularWeights() const {
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return m_weight;
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}
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/**********************************************************************
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*
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* charge():
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*
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* Electrical charge of one species k molecule, divided by
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* \f$ e = 1.602 \times 10^{-19}\f$ Coulombs.
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*/
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doublereal Constituents::charge(int k) const {
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return m_speciesCharge[k];
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}
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/*
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*
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* addSpecies()
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*
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* Add a species to a Constituents object. Note, no check is made
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* as to whether the species has a unique name.
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*
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* Input
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* ---------
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* name = string containing the name
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* comp[]
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* charge =
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* weight = weight of the species. Default = 0.0.
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* Note, the weight is a bit redundent and potentially
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* harmful. If weight is less than or equal to zero,
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* the weight is calculated from the element composition
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* and it need not be supplied on the command line.
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*/
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void Constituents::
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addSpecies(const std::string& name, const doublereal* comp,
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doublereal charge, doublereal size) {
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m_Elements->freezeElements();
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m_speciesNames.push_back(name);
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m_speciesCharge.push_back(charge);
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m_speciesSize.push_back(size);
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double wt = 0.0;
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int m_mm = m_Elements->nElements();
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const vector_fp &aw = m_Elements->atomicWeights();
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if (charge != 0.0) {
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int eindex = m_Elements->elementIndex("E");
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if (eindex >= 0) {
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doublereal ecomp = comp[eindex];
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if (fabs (charge + ecomp) > 0.001) {
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throw CanteraError("Constituents::addSpecies",
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"Input charge and element E compositions differ for species " + name);
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}
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} else {
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throw CanteraError("Constituents::addSpecies",
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"Input charge and element E compositions differ for species " + name);
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}
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}
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for (int m = 0; m < m_mm; m++) {
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m_speciesComp.push_back(comp[m]);
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wt += comp[m] * aw[m];
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}
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m_weight.push_back(wt);
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m_kk++;
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}
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/*
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*
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* addUniqueSpecies():
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*
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* Add a species to a Constituents object. This routine will
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* first check to see if the species is already part of the
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* phase. It does this via a string comparison with the
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* existing species in the phase.
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*/
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void Constituents::
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addUniqueSpecies(const std::string& name, const doublereal* comp,
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doublereal charge, doublereal size) {
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vector<string>::const_iterator it = m_speciesNames.begin();
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for (int k = 0; k < m_kk; k++) {
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if (*it == name) {
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/*
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* We have found a match. At this point we could do some
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* compatibility checks. However, let's just return for the
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* moment without specifying any error.
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*/
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int m_mm = m_Elements->nElements();
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for (int i = 0; i < m_mm; i++) {
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if (comp[i] != m_speciesComp[m_kk * m_mm + i]) {
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throw CanteraError("addUniqueSpecies",
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"Duplicate species have different "
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"compositions: " + *it);
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}
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}
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if (charge != m_speciesCharge[m_kk]) {
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throw CanteraError("addUniqueSpecies",
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"Duplicate species have different "
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"charges: " + *it);
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}
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if (size != m_speciesSize[m_kk]) {
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throw CanteraError("addUniqueSpecies",
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"Duplicate species have different "
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"sizes: " + *it);
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}
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return;
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}
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++it;
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}
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addSpecies(name, comp, charge, size);
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}
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/*
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*
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* freezeSpecies()
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* Set the boolean indicating that we are no longer allowing
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* species to be added to the Constituents class object.
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*/
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void Constituents::freezeSpecies() {
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m_speciesFrozen = true;
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}
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/*
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*
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* speciesIndex()
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*
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* Index of species named \c name. The first species added
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* will have index 0, and the last one index nSpecies() - 1.
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*
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* Note, the [] operator shouldn't be used for map's because it
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* creates new entries. Here, we use find() to look up entries.
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*
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* If name isn't in the list, then a -1 is returned.
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*/
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int Constituents::speciesIndex(std::string name) const {
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vector<string>::const_iterator it = m_speciesNames.begin();
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for (int k = 0; k < m_kk; k++) {
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if (*it == name) {
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/*
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* We have found a match.
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*/
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return k;
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}
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++it;
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}
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return -1;
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}
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/*
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*
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* speciesName()
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*
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* Name of the species with index k
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*/
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string Constituents::speciesName(int k) const {
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if (k < 0 || k >= nSpecies())
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throw SpeciesRangeError("Constituents::speciesName",
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k, nSpecies());
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return m_speciesNames[k];
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}
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/*
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*
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* speciesNames()
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*
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* Return a const reference to the vector of species names
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*/
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const vector<string>& Constituents::speciesNames() const {
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return m_speciesNames;
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}
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/*
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*
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* ready():
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* True if both elements and species have been frozen
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*/
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bool Constituents::ready() const {
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return (m_Elements->elementsFrozen() && m_speciesFrozen);
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}
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/*
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* Returns the number of atoms of element \c m in species \c k.
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*/
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doublereal Constituents::nAtoms(int k, int m) const
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{
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const int m_mm = m_Elements->nElements();
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if (m < 0 || m >=m_mm)
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throw ElementRangeError("Constituents::nAtoms",m,nElements());
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if (k < 0 || k >= nSpecies())
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throw SpeciesRangeError("Constituents::nAtoms",k,nSpecies());
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return m_speciesComp[m_mm * k + m];
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}
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/*
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*
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* getAtoms()
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*
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* Get a vector containing the atomic composition
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* of species k
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*/
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void Constituents::getAtoms(int k, double *atomArray) const
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{
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const int m_mm = m_Elements->nElements();
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for (int m = 0; m < m_mm; m++) {
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atomArray[m] = (double) m_speciesComp[m_mm * k + m];
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}
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}
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/*
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* This copy constructor just calls the assignment operator
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* for this class.
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* The assignment operator does a deep copy.
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*/
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Constituents::Constituents(const Constituents& right) :
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m_kk(0),
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m_speciesFrozen(false),
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m_Elements(0)
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{
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*this = right;
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}
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/*
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* Assignment operator for the Constituents class.
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* Right now we pretty much do a straight uncomplicated
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* copy of all of the protected data.
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*/
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Constituents& Constituents::operator=(const Constituents& right) {
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/*
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* Check for self assignment.
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*/
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if (this == &right) return *this;
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/*
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* We do a straight assignment operator on all of the
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* data. The vectors are copied.
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*/
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m_kk = right.m_kk;
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m_weight = right.m_weight;
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m_speciesFrozen = right.m_speciesFrozen;
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if (m_Elements) {
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int nleft = m_Elements->unsubscribe();
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if (nleft <= 0) {
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vector<Elements *>::iterator it;
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for (it = Elements::Global_Elements_List.begin();
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it != Elements::Global_Elements_List.end(); ++it) {
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if (*it == m_Elements) {
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Elements::Global_Elements_List.erase(it);
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break;
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}
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}
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delete m_Elements;
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}
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}
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m_Elements = right.m_Elements;
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if (m_Elements) {
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m_Elements->subscribe();
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}
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m_speciesNames = right.m_speciesNames;
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m_speciesComp = right.m_speciesComp;
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m_speciesCharge = right.m_speciesCharge;
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m_speciesSize = right.m_speciesSize;
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/*
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* Return the reference to the current object
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*/
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return *this;
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}
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}
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