1 #ifndef UTIL_BOUNDARY_ENSEMBLE_H 2 #define UTIL_BOUNDARY_ENSEMBLE_H 11 #include <util/param/ParamComposite.h> 12 #include <util/archives/serialize.h> 36 enum Type{UNKNOWN, RIGID, ISOBARIC};
140 {
return pressure_; }
146 {
return (type_ == RIGID); }
152 {
return (type_ == ISOBARIC); }
161 template <
class Archive>
168 #include <util/mpi/MpiTraits.h> bool isIsobaric() const
Is this an Isobaric ensemble?
virtual void save(Serializable::OArchive &ar)
Save internal state to an archive.
double pressure() const
Get the target pressure.
Statistical ensemble for changes in the periodic unit cell size.
void serialize(Archive &ar, const unsigned int version)
Serialize this ParamComponent as a string.
virtual void loadParameters(Serializable::IArchive &ar)
Load internal state from an archive.
BoundaryEnsemble(Type type=UNKNOWN)
Constructor.
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.
Saving / output archive for binary ostream.
Type
Enumeration of the allowed types of BoundaryEnsemble.
static bool hasType
Is the MPI type initialized?
Utility classes for scientific computation.
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.
virtual void readParameters(std::istream &in)
Read the type and (if necessary) pressure from file.
~BoundaryEnsemble()
Destructor.
Saving archive for binary istream.
static bool hasType
Is the MPI type initialized?
void setPressure(double pressure)
Set the pressure.
static MPI::Datatype type
MPI Datatype.
An object that can read multiple parameters from file.
bool isRigid() const
Is this an Rigid ensemble?
static MPI::Datatype type
MPI Datatype.
static void commitMpiType()
Commit associated MPI DataType.