Class Constituents manages a set of elements and species. More...
#include <Constituents.h>
Public Member Functions | |
Constituents (Elements *ptr_Elements=0) | |
Constructor. | |
~Constituents () | |
Destructor. | |
Constituents (const Constituents &right) | |
This copy constructor just calls the assignment operator for this class. | |
Constituents & | operator= (const Constituents &right) |
Assignment operator. | |
int | nSpecies () const |
Returns the number of species in the phase. | |
doublereal | molecularWeight (int k) const |
Molecular weight of species k . | |
doublereal | molarMass (int k) const |
Return the Molar mass of species k . | |
const vector_fp & | molecularWeights () const |
Return a const reference to the vector of molecular weights of the species. | |
doublereal | charge (int k) const |
bool | ready () const |
True if both elements and species have been frozen. | |
doublereal | nAtoms (int k, int m) const |
Number of atoms of element m in species k . | |
void | getAtoms (int k, double *atomArray) const |
Get a vector containing the atomic composition of species k. | |
Element Information | |
std::string | elementName (int m) const |
Name of the element with index m. | |
int | elementIndex (std::string name) const |
Index of element named 'name'. | |
doublereal | atomicWeight (int m) const |
Atomic weight of element m. | |
doublereal | entropyElement298 (int m) const |
Entropy of the element in its standard state at 298 K and 1 bar. | |
int | atomicNumber (int m) const |
Atomic number of element m. | |
const std::vector< std::string > & | elementNames () const |
Return a read-only reference to the vector of element names. | |
const vector_fp & | atomicWeights () const |
Return a read-only reference to the vector of atomic weights. | |
int | nElements () const |
Number of elements. | |
Adding Elements and Species | |
void | addElement (const std::string &symbol, doublereal weight) |
Add an element. | |
void | addElement (const XML_Node &e) |
Add an element from an XML specification. | |
void | addUniqueElement (const std::string &symbol, doublereal weight, int atomicNumber=0, doublereal entropy298=ENTROPY298_UNKNOWN) |
Add an element, checking for uniqueness. | |
void | addUniqueElement (const XML_Node &e) |
Adde an element, checking for uniqueness. | |
void | addElementsFromXML (const XML_Node &phase) |
Add all elements referenced in an XML_Node tree. | |
void | freezeElements () |
Prohibit addition of more elements, and prepare to add species. | |
bool | elementsFrozen () |
True if freezeElements has been called. | |
Adding Species | |
void | addSpecies (const std::string &name, const doublereal *comp, doublereal charge=0.0, doublereal size=1.0) |
void | addUniqueSpecies (const std::string &name, const doublereal *comp, doublereal charge=0.0, doublereal size=1.0) |
Add a species to the phase, checking for uniqueness of the name. | |
int | speciesIndex (std::string name) const |
Index of species named 'name'. | |
std::string | speciesName (int k) const |
Name of the species with index k. | |
const std::vector< std::string > & | speciesNames () const |
Return a const referernce to the vector of species names. | |
doublereal | size (int k) const |
This routine returns the size of species k. | |
void | freezeSpecies () |
Prohibit addition of more species, and prepare for calculations with this set of elements and species. | |
bool | speciesFrozen () |
True if freezeSpecies has been called. | |
void | clear () |
Remove all elements and species. | |
Protected Attributes | |
int | m_kk |
Number of species in the phase. | |
vector_fp | m_weight |
Vector of molecular weights of the species. | |
bool | m_speciesFrozen |
Boolean indicating whether the number of species has been frozen. | |
Elements * | m_Elements |
std::vector< std::string > | m_speciesNames |
Vector of the species names. | |
vector_fp | m_speciesComp |
Atomic composition of the species. | |
vector_fp | m_speciesCharge |
m_speciesCharge: Vector of species charges length = m_kk | |
vector_fp | m_speciesSize |
m_speciesSize(): Vector of species sizes. |
Class Constituents manages a set of elements and species.
Class Constituents is designed to provide information about the elements and species in a phase - names, index numbers (location in arrays), atomic or molecular weights, etc. No computations are performed by the methods of this class. The set of elements must include all those that compose the species, but may include additional elements. The species all must belong to the same phase.
Definition at line 68 of file Constituents.h.
Constituents | ( | Elements * | ptr_Elements = 0 |
) |
Constructor.
Constructor sets all base variable types to zero. Also, it sets the pointer to the Elements object for this object.
ptr_Elements | The default is that a new Elements object is created, so this Constituents object is independent of any other object. But if ptr_Elements is supplied, it will be used. This way, a class implementing a multi-phase mixture is responsible for maintaining the global elements list for the mixture, and no static global element list is required. |
Definition at line 49 of file Constituents.cpp.
References Constituents::m_Elements, and Elements::subscribe().
~Constituents | ( | ) |
Destructor.
Destructor for class Constituents.
Some cleanup of of the Global_Elements_List array is effected by unsubscribing to m_Elements.
Definition at line 67 of file Constituents.cpp.
References Elements::Global_Elements_List, Constituents::m_Elements, and Elements::unsubscribe().
Constituents | ( | const Constituents & | right | ) |
This copy constructor just calls the assignment operator for this class.
right | reference to the object to be copied. |
Definition at line 493 of file Constituents.cpp.
void addElement | ( | const XML_Node & | e | ) |
Add an element from an XML specification.
e | Reference to the XML_Node where the element is described. |
Definition at line 138 of file Constituents.cpp.
References Elements::addElement(), and Constituents::m_Elements.
void addElement | ( | const std::string & | symbol, | |
doublereal | weight | |||
) |
Add an element.
symbol | Atomic symbol std::string. | |
weight | Atomic mass in amu. |
Definition at line 132 of file Constituents.cpp.
References Elements::addElement(), and Constituents::m_Elements.
void addElementsFromXML | ( | const XML_Node & | phase | ) |
Add all elements referenced in an XML_Node tree.
phase | Reference to the top XML_Node of a phase |
Definition at line 169 of file Constituents.cpp.
References Elements::addElementsFromXML(), and Constituents::m_Elements.
void addUniqueElement | ( | const XML_Node & | e | ) |
Adde an element, checking for uniqueness.
The uniqueness is checked by comparing the string symbol. If not unique, nothing is done.
e | Reference to the XML_Node where the element is described. |
Definition at line 164 of file Constituents.cpp.
References Elements::addUniqueElement(), and Constituents::m_Elements.
void addUniqueElement | ( | const std::string & | symbol, | |
doublereal | weight, | |||
int | atomicNumber = 0 , |
|||
doublereal | entropy298 = ENTROPY298_UNKNOWN | |||
) |
Add an element, checking for uniqueness.
The uniqueness is checked by comparing the string symbol. If not unique, nothing is done.
symbol | String symbol of the element | |
weight | Atomic weight of the element (kg kmol-1). | |
atomicNumber | Atomic number of the element (unitless) | |
entropy298 | Entropy of the element at 298 K and 1 bar in its most stable form. The default is the value ENTROPY298_UNKNOWN, which is interpreted as an unknown, and if used will cause Cantera to throw an error. |
Definition at line 157 of file Constituents.cpp.
References Elements::addUniqueElement(), and Constituents::m_Elements.
void addUniqueSpecies | ( | const std::string & | name, | |
const doublereal * | comp, | |||
doublereal | charge = 0.0 , |
|||
doublereal | size = 1.0 | |||
) |
Add a species to the phase, checking for uniqueness of the name.
This routine checks for uniqueness of the string name. It only adds the species if it is unique.
name | String name of the species | |
comp | Double vector containing the elemental composition of the species. | |
charge | Charge of the species. Defaults to zero. | |
size | Size of the species (meters). Defaults to 1 meter. |
Definition at line 357 of file Constituents.cpp.
References Constituents::m_Elements, Constituents::m_speciesCharge, Constituents::m_speciesComp, Constituents::m_speciesNames, Constituents::m_speciesSize, and Elements::nElements().
int atomicNumber | ( | int | m | ) | const |
Atomic number of element m.
m | Element index |
Definition at line 117 of file Constituents.cpp.
References Elements::atomicNumber(), and Constituents::m_Elements.
Referenced by MultiPhase::addPhase().
doublereal atomicWeight | ( | int | m | ) | const |
Atomic weight of element m.
m | Element index |
Definition at line 95 of file Constituents.cpp.
References Elements::atomicWeight(), and Constituents::m_Elements.
Referenced by WaterSSTP::initThermoXML().
const vector_fp & atomicWeights | ( | ) | const |
Return a read-only reference to the vector of atomic weights.
Definition at line 109 of file Constituents.cpp.
References Elements::atomicWeights(), and Constituents::m_Elements.
doublereal charge | ( | int | k | ) | const |
Electrical charge of one species k molecule, divided by the magnitude of the electron charge ( Coulombs). Dimensionless.
k | species index |
Definition at line 266 of file Constituents.cpp.
References Constituents::m_speciesCharge.
Referenced by Phase::chargeDensity(), PDSS_HKFT::constructPDSSXML(), ThermoPhase::getElectrochemPotentials(), MolalityVPSSTP::getElectrochemPotentials(), PDSS_HKFT::initThermo(), DebyeHuckel::initThermoXML(), HMWSoln::readXMLBinarySalt(), HMWSoln::readXMLLambdaNeutral(), HMWSoln::readXMLMunnnNeutral(), HMWSoln::readXMLPsiCommonAnion(), HMWSoln::readXMLPsiCommonCation(), HMWSoln::readXMLThetaAnion(), HMWSoln::readXMLThetaCation(), HMWSoln::readXMLZetaCation(), and MolalityVPSSTP::setMolalitiesByName().
void clear | ( | ) |
Remove all elements and species.
int elementIndex | ( | std::string | name | ) | const |
Index of element named 'name'.
The index is an integer assigned to each element in the order it was added, beginning with 0 for the first element.
name | name of the element |
If 'name' is not the name of an element in the set, then the value -1 is returned.
Definition at line 197 of file Constituents.cpp.
References Elements::elementIndex(), and Constituents::m_Elements.
Referenced by MultiPhase::init(), WaterSSTP::initThermoXML(), and PDSS_HKFT::LookupGe().
string elementName | ( | int | m | ) | const |
Name of the element with index m.
This is a passthrough routine to the Element object.
m | Element index. |
If | m < 0 or m >= nElements(), the exception, ElementRangeError, is thrown. |
Definition at line 209 of file Constituents.cpp.
References Elements::elementName(), and Constituents::m_Elements.
Referenced by MultiPhase::addPhase(), PDSS_HKFT::convertDGFormation(), and MolalityVPSSTP::findCLMIndex().
const vector< string > & elementNames | ( | ) | const |
Return a read-only reference to the vector of element names.
Definition at line 229 of file Constituents.cpp.
References Elements::elementNames(), and Constituents::m_Elements.
bool elementsFrozen | ( | ) |
True if freezeElements has been called.
Definition at line 183 of file Constituents.cpp.
References Elements::elementsFrozen(), and Constituents::m_Elements.
doublereal entropyElement298 | ( | int | m | ) | const |
Entropy of the element in its standard state at 298 K and 1 bar.
m | Element index |
Definition at line 100 of file Constituents.cpp.
References Elements::entropyElement298(), and Constituents::m_Elements.
Referenced by PDSS_HKFT::LookupGe().
void freezeElements | ( | ) |
Prohibit addition of more elements, and prepare to add species.
Definition at line 176 of file Constituents.cpp.
References Elements::freezeElements(), and Constituents::m_Elements.
void freezeSpecies | ( | ) |
Prohibit addition of more species, and prepare for calculations with this set of elements and species.
Reimplemented in Phase.
Definition at line 398 of file Constituents.cpp.
References Constituents::m_speciesFrozen.
void getAtoms | ( | int | k, | |
double * | atomArray | |||
) | const |
Get a vector containing the atomic composition of species k.
k | species index | |
atomArray | vector containing the atomic number in the species. Length: m_mm |
Definition at line 480 of file Constituents.cpp.
References Constituents::m_Elements, Constituents::m_speciesComp, and Elements::nElements().
doublereal molarMass | ( | int | k | ) | const [inline] |
Return the Molar mass of species k
.
Preferred name for molecular weight.
k | index for species |
Definition at line 240 of file Constituents.h.
References Constituents::molecularWeight().
doublereal molecularWeight | ( | int | k | ) | const |
Molecular weight of species k
.
k | index of species k |
k
. Definition at line 240 of file Constituents.cpp.
References Constituents::m_weight, and Constituents::nSpecies().
Referenced by VPSSMgr_Water_HKFT::_updateRefStateThermo(), VPSSMgr_Water_ConstVol::_updateRefStateThermo(), VPSSMgr_Water_HKFT::_updateStandardStateThermo(), VPSSMgr_Water_ConstVol::_updateStandardStateThermo(), SingleSpeciesTP::cv_mole(), SingleSpeciesTP::getPartialMolarVolumes(), SingleSpeciesTP::getStandardVolumes(), VPSSMgr_Water_ConstVol::getStandardVolumes_ref(), PDSS::initThermo(), VPSSMgr_Water_HKFT::initThermoXML(), VPSSMgr_Water_ConstVol::initThermoXML(), PDSS_SSVol::initThermoXML(), PDSS_ConstVol::initThermoXML(), MineralEQ3::initThermoXML(), Constituents::molarMass(), and MolalityVPSSTP::setSolvent().
const array_fp & molecularWeights | ( | ) | const |
Return a const reference to the vector of molecular weights of the species.
Reimplemented in Phase.
Definition at line 256 of file Constituents.cpp.
References Constituents::m_weight.
Referenced by Phase::freezeSpecies().
doublereal nAtoms | ( | int | k, | |
int | m | |||
) | const |
Number of atoms of element m
in species k
.
k | species index | |
m | element index |
Definition at line 463 of file Constituents.cpp.
References Constituents::m_Elements, Constituents::m_speciesComp, Constituents::nElements(), Elements::nElements(), and Constituents::nSpecies().
Referenced by PDSS_HKFT::convertDGFormation(), MolalityVPSSTP::findCLMIndex(), MultiPhase::init(), and IdealSolidSolnPhase::setToEquilState().
int nElements | ( | ) | const |
Number of elements.
Definition at line 88 of file Constituents.cpp.
References Constituents::m_Elements, and Elements::nElements().
Referenced by MultiPhase::addPhase(), PDSS_HKFT::convertDGFormation(), MolalityVPSSTP::findCLMIndex(), ThermoPhase::getElementPotentials(), IdealSolidSolnPhase::initLengths(), IdealGasPhase::initThermo(), Constituents::nAtoms(), and ThermoPhase::setElementPotentials().
int nSpecies | ( | ) | const [inline] |
Returns the number of species in the phase.
Definition at line 222 of file Constituents.h.
References Constituents::m_kk.
Referenced by MultiPhase::addPhase(), MultiPhase::calcElemAbundances(), Phase::chargeDensity(), vcs_MultiPhaseEquil::equilibrate_TP(), Phase::freezeSpecies(), ThermoPhase::getActivities(), Phase::getMoleFractionsByName(), MultiPhase::getMoles(), MultiPhase::init(), VPStandardStateTP::initLengths(), VPSSMgr::initLengths(), MolalityVPSSTP::initLengths(), IdealSolnGasVPSS::initLengths(), IdealSolidSolnPhase::initLengths(), IdealMolalSoln::initLengths(), HMWSoln::initLengths(), DebyeHuckel::initLengths(), StoichSubstanceSSTP::initThermo(), SingleSpeciesTP::initThermo(), Constituents::molecularWeight(), Constituents::nAtoms(), Kinetics::nTotalSpecies(), ThermoPhase::report(), PureFluidPhase::report(), MolalityVPSSTP::report(), vcs_MultiPhaseEquil::reportCSV(), Phase::restoreState(), Phase::saveState(), Kinetics::selectPhase(), SurfPhase::setCoveragesByName(), Phase::setMassFractionsByName(), MolalityVPSSTP::setMolalitiesByName(), Phase::setMoleFractionsByName(), MultiPhase::setMoles(), MultiPhase::setPhaseMoleFractions(), ThermoPhase::setState_TPX(), ThermoPhase::setState_TPY(), Constituents::speciesName(), and MultiPhase::uploadMoleFractionsFromPhases().
Constituents & operator= | ( | const Constituents & | right | ) |
Assignment operator.
right | Reference to the object to be copied. |
Definition at line 506 of file Constituents.cpp.
References Elements::Global_Elements_List, Constituents::m_Elements, Constituents::m_kk, Constituents::m_speciesCharge, Constituents::m_speciesComp, Constituents::m_speciesFrozen, Constituents::m_speciesNames, Constituents::m_speciesSize, Constituents::m_weight, Elements::subscribe(), and Elements::unsubscribe().
bool ready | ( | ) | const |
True if both elements and species have been frozen.
Reimplemented in Phase.
Definition at line 456 of file Constituents.cpp.
References Elements::elementsFrozen(), Constituents::m_Elements, and Constituents::m_speciesFrozen.
Referenced by Phase::ready().
doublereal size | ( | int | k | ) | const [inline] |
This routine returns the size of species k.
k | index of the species |
Definition at line 309 of file Constituents.h.
References Constituents::m_speciesSize.
Referenced by IdealSolidSolnPhase::constructPhaseXML(), IdealMolalSoln::constructPhaseXML(), HMWSoln::constructPhaseXML(), DebyeHuckel::constructPhaseXML(), SurfPhase::getCoverages(), SurfPhase::initThermo(), IdealMolalSoln::initThermoXML(), SurfPhase::setCoverages(), SurfPhase::setCoveragesNoNorm(), and SurfPhase::standardConcentration().
bool speciesFrozen | ( | ) | [inline] |
True if freezeSpecies has been called.
Definition at line 318 of file Constituents.h.
References Constituents::m_speciesFrozen.
int speciesIndex | ( | std::string | name | ) | const |
Index of species named 'name'.
The first species added will have index 0, and the last one index nSpecies() - 1.
name | String name of the species |
Definition at line 414 of file Constituents.cpp.
References Constituents::m_speciesNames.
Referenced by HMWSoln::HMWSoln(), HMWSoln::initThermoXML(), DebyeHuckel::initThermoXML(), Kinetics::kineticsSpeciesIndex(), Phase::massFraction(), Phase::moleFraction(), HMWSoln::readXMLBinarySalt(), HMWSoln::readXMLLambdaNeutral(), HMWSoln::readXMLMunnnNeutral(), HMWSoln::readXMLPsiCommonAnion(), HMWSoln::readXMLPsiCommonCation(), HMWSoln::readXMLThetaAnion(), HMWSoln::readXMLThetaCation(), HMWSoln::readXMLZetaCation(), MolalityVPSSTP::report(), and Kinetics::speciesPhase().
string speciesName | ( | int | k | ) | const |
Name of the species with index k.
k | index of the species |
Definition at line 434 of file Constituents.cpp.
References Constituents::m_speciesNames, and Constituents::nSpecies().
Referenced by MolalityVPSSTP::findCLMIndex(), Phase::getMoleFractionsByName(), MultiPhase::init(), IdealMolalSoln::initThermoXML(), HMWSoln::initThermoXML(), DebyeHuckel::initThermoXML(), Kinetics::kineticsSpeciesName(), HMWSoln::readXMLBinarySalt(), ThermoPhase::report(), PureFluidPhase::report(), MolalityVPSSTP::report(), vcs_MultiPhaseEquil::reportCSV(), HMWSoln::s_updatePitzer_d2lnMolalityActCoeff_dT2(), HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dP(), HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dT(), HMWSoln::s_updatePitzer_lnMolalityActCoeff(), SurfPhase::setCoveragesByName(), Phase::setMassFractionsByName(), MolalityVPSSTP::setMolalitiesByName(), Phase::setMoleFractionsByName(), ThermoPhase::setState_TPX(), and ThermoPhase::setState_TPY().
const vector< string > & speciesNames | ( | ) | const |
Return a const referernce to the vector of species names.
Definition at line 447 of file Constituents.cpp.
References Constituents::m_speciesNames.
Referenced by PDSS_SSVol::constructPDSSFile(), PDSS_HKFT::constructPDSSFile(), PDSS_ConstVol::constructPDSSFile(), VPSSMgr_Water_HKFT::initThermoXML(), VPSSMgr_Water_ConstVol::initThermoXML(), VPSSMgr_ConstVol::initThermoXML(), IdealSolidSolnPhase::initThermoXML(), IdealMolalSoln::initThermoXML(), HMWSoln::initThermoXML(), and DebyeHuckel::initThermoXML().
Elements* m_Elements [protected] |
Pointer to the element object corresponding to this phase. Normally, this will be the default Element object common to all phases.
Definition at line 366 of file Constituents.h.
Referenced by Constituents::addElement(), Constituents::addElementsFromXML(), Constituents::addUniqueElement(), Constituents::addUniqueSpecies(), Constituents::atomicNumber(), Constituents::atomicWeight(), Constituents::atomicWeights(), Constituents::Constituents(), Constituents::elementIndex(), Constituents::elementName(), Constituents::elementNames(), Constituents::elementsFrozen(), Constituents::entropyElement298(), Constituents::freezeElements(), Constituents::getAtoms(), Constituents::nAtoms(), Constituents::nElements(), Constituents::operator=(), Constituents::ready(), and Constituents::~Constituents().
int m_kk [protected] |
Number of species in the phase.
Reimplemented in Phase.
Definition at line 346 of file Constituents.h.
Referenced by Constituents::nSpecies(), and Constituents::operator=().
vector_fp m_speciesCharge [protected] |
m_speciesCharge: Vector of species charges length = m_kk
Definition at line 383 of file Constituents.h.
Referenced by Constituents::addUniqueSpecies(), HMWSoln::applyphScale(), Constituents::charge(), HMWSoln::initThermoXML(), DebyeHuckel::initThermoXML(), Constituents::operator=(), HMWSoln::readXMLBinarySalt(), HMWSoln::readXMLLambdaNeutral(), HMWSoln::readXMLMunnnNeutral(), HMWSoln::readXMLPsiCommonAnion(), HMWSoln::readXMLPsiCommonCation(), HMWSoln::readXMLThetaAnion(), HMWSoln::readXMLThetaCation(), HMWSoln::readXMLZetaCation(), DebyeHuckel::s_update_d2lnMolalityActCoeff_dT2(), DebyeHuckel::s_update_dlnMolalityActCoeff_dP(), DebyeHuckel::s_update_dlnMolalityActCoeff_dT(), DebyeHuckel::s_update_lnMolalityActCoeff(), HMWSoln::s_updatePitzer_CoeffWRTemp(), HMWSoln::s_updatePitzer_d2lnMolalityActCoeff_dT2(), HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dP(), HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dT(), HMWSoln::s_updatePitzer_lnMolalityActCoeff(), HMWSoln::s_updateScaling_pHScaling(), HMWSoln::s_updateScaling_pHScaling_dT(), and HMWSoln::s_updateScaling_pHScaling_dT2().
vector_fp m_speciesComp [protected] |
Atomic composition of the species.
the number of atoms of i in species k is equal to m_speciesComp[k * m_mm + i] The length of this vector is equal to m_kk * m_mm
Definition at line 377 of file Constituents.h.
Referenced by Constituents::addUniqueSpecies(), Constituents::getAtoms(), Constituents::nAtoms(), and Constituents::operator=().
bool m_speciesFrozen [protected] |
Boolean indicating whether the number of species has been frozen.
During the construction of the phase, this is false. After construction of the the phase, this is true.
Definition at line 359 of file Constituents.h.
Referenced by Constituents::freezeSpecies(), Constituents::operator=(), Constituents::ready(), and Constituents::speciesFrozen().
std::vector<std::string> m_speciesNames [protected] |
Vector of the species names.
Definition at line 369 of file Constituents.h.
Referenced by Constituents::addUniqueSpecies(), Constituents::operator=(), Constituents::speciesIndex(), Constituents::speciesName(), and Constituents::speciesNames().
vector_fp m_speciesSize [protected] |
m_speciesSize(): Vector of species sizes.
length m_kk This is used in some equations of state which employ the constant partial molar volume approximation. It's so fundamental we've put it at the Constituents class level
Definition at line 393 of file Constituents.h.
Referenced by Constituents::addUniqueSpecies(), HMWSoln::initLengths(), DebyeHuckel::initLengths(), MineralEQ3::initThermoXML(), HMWSoln::initThermoXML(), DebyeHuckel::initThermoXML(), Constituents::operator=(), Constituents::size(), and DebyeHuckel::standardConcentration().
vector_fp m_weight [protected] |
Vector of molecular weights of the species.
This vector has length m_kk. The units of the vector are kg kmol-1.
Definition at line 352 of file Constituents.h.
Referenced by WaterSSTP::initThermoXML(), Constituents::molecularWeight(), Constituents::molecularWeights(), and Constituents::operator=().