Detailed Description
Common configuration file format for simpatico.
Definition at line 31 of file SmpConfigIo.h.
#include <SmpConfigIo.h>
Public Member Functions | |
| SmpConfigIo (System &system) | |
| Constructor. More... | |
| virtual | ~SmpConfigIo () |
| Destructor. More... | |
| virtual void | read (std::istream &in) |
| Read configuration (particle positions) from file. More... | |
| virtual void | write (std::ostream &out) |
| Write configuration (particle positions) to file. More... | |
 Public Member Functions inherited from McMd::ConfigIo | |
| ConfigIo (System &system) | |
| Constructor. More... | |
| virtual | ~ConfigIo () |
| Destructor. More... | |
Additional Inherited Members | |
| Protected Member Functions inherited from McMd::ConfigIo | |
| System & | system () const |
| Get a reference to the parent System. More... | |
| Simulation & | simulation () const |
| Get a reference to the parent Simulation. More... | |
| Boundary & | boundary () const |
| Get the Boundary. More... | |
Constructor & Destructor Documentation
| McMd::SmpConfigIo::SmpConfigIo | ( | System & | system | ) |
Constructor.
Definition at line 34 of file SmpConfigIo.cpp.
|
virtual |
Destructor.
Definition at line 41 of file SmpConfigIo.cpp.
Member Function Documentation
|
virtual |
Read configuration (particle positions) from file.
- Parameters
-
in input file stream.
Implements McMd::ConfigIo.
Definition at line 47 of file SmpConfigIo.cpp.
References McMd::System::addMolecule(), Util::DArray< Data >::allocate(), Simp::Species::atomTypeId(), McMd::Molecule::begin(), McMd::ConfigIo::boundary(), Simp::Species::capacity(), McMd::Simulation::getMolecule(), Util::FlagSet::isActive(), Util::Label::isClear(), Util::Label::match(), Simp::Species::matchStructure(), Simp::Species::nAtom(), Util::ArrayIterator< Data >::notEnd(), McMd::Simulation::nSpecies(), Util::FlagSet::setActualOrdered(), Simp::OrthorhombicBoundary::shift(), McMd::ConfigIo::simulation(), McMd::Simulation::species(), McMd::ConfigIo::system(), UTIL_CHECK, and UTIL_THROW.
|
virtual |
Write configuration (particle positions) to file.
- Parameters
-
out output file stream.
Implements McMd::ConfigIo.
Definition at line 237 of file SmpConfigIo.cpp.
References McMd::System::begin(), McMd::ConfigIo::boundary(), Util::Label::isClear(), Simp::Species::nAtom(), McMd::System::nMolecule(), Util::ConstArrayIterator< Data >::notEnd(), Util::ConstPArrayIterator< Data >::notEnd(), McMd::Simulation::nSpecies(), McMd::ConfigIo::simulation(), McMd::Simulation::species(), McMd::ConfigIo::system(), UTIL_CHECK, and Simp::Species::writeStructure().
The documentation for this class was generated from the following files:
