1 #ifndef UTIL_SPECIES_ENSEMBLE_H 2 #define UTIL_SPECIES_ENSEMBLE_H 11 #include <util/param/ParamComposite.h> 12 #include <util/archives/serialize.h> 36 enum Type{UNKNOWN, CLOSED, GRAND};
126 {
return (type_ == CLOSED); }
130 {
return (type_ == GRAND); }
139 template <
class Archive>
146 #include <util/mpi/MpiTraits.h> An ensemble for the number of molecules of one Species.
double mu() const
Return the chemical potential mu.
void serialize(Archive &ar, const unsigned int version)
Serialize this ParamComponent as a string.
static MPI::Datatype type
MPI Datatype.
bool isGrand() const
Is this a Grand ensemble?
File containing preprocessor macros for error handling.
Classes used by all simpatico molecular simulations.
std::istream & operator>>(std::istream &in, MonoclinicBoundary &boundary)
istream extractor for a MonoclinicBoundary.
SpeciesEnsemble(Type type=UNKNOWN)
Constructor.
void setMu(double mu)
Set the chemical potential mu.
static void commitMpiType()
Commit associated MPI DataType.
Utility classes for scientific computation.
virtual void readParam(std::istream &in)
Read the type and (if appropriate) mu from file.
static MPI::Datatype type
MPI Datatype.
std::ostream & operator<<(std::ostream &out, const MonoclinicBoundary &boundary)
ostream inserter for an MonoclinicBoundary.
void serializeEnum(Archive &ar, T &data, const unsigned int version=0)
Serialize an enumeration value.
Type
Enumeration of the allowed types of SpeciesEnsemble.
~SpeciesEnsemble()
Destructor.
static bool hasType
Is the MPI type initialized?
static bool hasType
Is the MPI type initialized?
An object that can read multiple parameters from file.
bool isClosed() const
Is this a Closed ensemble?