PSCF v1.3
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Spatial domain for a periodic structure with real fields, on a GPU. More...
#include <Domain.h>
Public Types | |
typedef DomainReal< D, FFT< D >, WaveList< D >, FieldIo< D > > | Base |
Typedef for base class. | |
Public Types inherited from Util::Serializable | |
typedef BinaryFileOArchive | OArchive |
Type of output archive used by save method. | |
typedef BinaryFileIArchive | IArchive |
Type of input archive used by load method. |
Public Member Functions | |
Domain () | |
Constructor. | |
void | setFileMaster (FileMaster &fileMaster) |
Create association with a FileMaster, needed by FieldIo. | |
virtual void | readParameters (std::istream &in) |
Read body of parameter block (without opening and closing lines). | |
void | readRGridFieldHeader (std::istream &in, int &nMonomer) |
Read initialization data from header of an r-grid field file. | |
void | makeBasis () |
Construct basis if not done already. | |
UnitCell< D > & | unitCell () |
Get the UnitCell by non-const reference. | |
UnitCell< D > const & | unitCell () const |
Get the UnitCell by const reference. | |
Mesh< D > & | mesh () |
Get the Mesh by non-const reference. | |
Mesh< D > const & | mesh () const |
Get the Mesh by const reference. | |
SpaceGroup< D > const & | group () const |
Get the SpaceGroup by const reference. | |
Basis< D > & | basis () |
Get the Basis object by non-const reference. | |
Basis< D > const & | basis () const |
Get the Basis by const reference. | |
FFT & | fft () |
Get the FFT by non-const reference. | |
FFT const & | fft () const |
Get the FFT object by non-const reference. | |
WaveList< D > & | waveList () |
Get the WaveList by non-const reference. | |
WaveList< D > const & | waveList () const |
Get the WaveList by const reference. | |
FieldIo< D > & | fieldIo () |
Get the FieldIo by non-const reference. | |
FieldIo< D > const & | fieldIo () const |
Get the FieldIo by const reference. | |
UnitCell< D >::LatticeSystem | lattice () const |
Get the lattice system (enumeration value). | |
std::string | groupName () const |
Get the group name. | |
bool | hasGroup () const |
Has a space group been declared? | |
bool | hasBasis () const |
Has a symmetry-adapted Fourier basis been initialized? | |
void | writeStars (std::string const &filename) const |
Output information about stars and symmetrized basis functions. | |
void | writeWaves (std::string const &filename) const |
Output information about waves. | |
void | writeGroup (std::string const &filename) const |
Output all elements of the space group. | |
Public Member Functions inherited from Pscf::Prdc::DomainReal< D, FFT< D >, WaveList< D >, FieldIo< D > > | |
DomainReal () | |
Constructor. | |
~DomainReal () | |
Destructor. | |
void | setFileMaster (FileMaster &fileMaster) |
Create association with a FileMaster, needed by FieldIo. | |
void | readRGridFieldHeader (std::istream &in, int &nMonomer) |
Read initialization data from header of an r-grid field file. | |
void | makeBasis () |
Construct basis if not done already. | |
Mesh< D > & | mesh () |
Get the Mesh by non-const reference. | |
Mesh< D > const & | mesh () const |
Get the Mesh by const reference. | |
UnitCell< D > & | unitCell () |
Get the UnitCell by non-const reference. | |
UnitCell< D > const & | unitCell () const |
Get the UnitCell by const reference. | |
SpaceGroup< D > const & | group () const |
Get the SpaceGroup by const reference. | |
Basis< D > & | basis () |
Get the Basis object by non-const reference. | |
Basis< D > const & | basis () const |
Get the Basis by const reference. | |
FFT & | fft () |
Get the FFT by non-const reference. | |
FFT const & | fft () const |
Get the FFT object by non-const reference. | |
WaveList< D > & | waveList () |
Get the WaveList by non-const reference. | |
WaveList< D > const & | waveList () const |
Get the WaveList by const reference. | |
FieldIo< D > & | fieldIo () |
Get the FieldIo by non-const reference. | |
FieldIo< D > const & | fieldIo () const |
Get the FieldIo by const reference. | |
UnitCell< D >::LatticeSystem | lattice () const |
Get the lattice system (enumeration value). | |
std::string | groupName () const |
Get the group name. | |
bool | hasGroup () const |
Has a space group been declared? | |
bool | hasBasis () const |
Has a symmetry-adapted Fourier basis been initialized? | |
void | writeWaves (std::string const &filename) const |
Output information about waves. | |
void | writeStars (std::string const &filename) const |
Output information about stars and symmetrized basis functions. | |
void | writeGroup (std::string const &filename) const |
Output all elements of the space group. | |
Public Member Functions inherited from Util::ParamComposite | |
ParamComposite () | |
Constructor. | |
ParamComposite (const ParamComposite &other) | |
Copy constructor. | |
ParamComposite (int capacity) | |
Constructor. | |
virtual | ~ParamComposite () |
Virtual destructor. | |
void | resetParam () |
Resets ParamComposite to its empty state. | |
virtual void | readParam (std::istream &in) |
Read the parameter file block. | |
virtual void | readParamOptional (std::istream &in) |
Read optional parameter file block. | |
virtual void | writeParam (std::ostream &out) const |
Write all parameters to an output stream. | |
virtual void | load (Serializable::IArchive &ar) |
Load all parameters from an input archive. | |
virtual void | loadOptional (Serializable::IArchive &ar) |
Load an optional ParamComposite. | |
virtual void | loadParameters (Serializable::IArchive &ar) |
Load state from archive, without adding Begin and End lines. | |
virtual void | save (Serializable::OArchive &ar) |
Saves all parameters to an archive. | |
void | saveOptional (Serializable::OArchive &ar) |
Saves isActive flag, and then calls save() iff isActive is true. | |
void | readParamComposite (std::istream &in, ParamComposite &child, bool next=true) |
Add and read a required child ParamComposite. | |
void | readParamCompositeOptional (std::istream &in, ParamComposite &child, bool next=true) |
Add and attempt to read an optional child ParamComposite. | |
template<typename Type> | |
ScalarParam< Type > & | read (std::istream &in, const char *label, Type &value) |
Add and read a new required ScalarParam < Type > object. | |
template<typename Type> | |
ScalarParam< Type > & | readOptional (std::istream &in, const char *label, Type &value) |
Add and read a new optional ScalarParam < Type > object. | |
template<typename Type> | |
CArrayParam< Type > & | readCArray (std::istream &in, const char *label, Type *value, int n) |
Add and read a required C array parameter. | |
template<typename Type> | |
CArrayParam< Type > & | readOptionalCArray (std::istream &in, const char *label, Type *value, int n) |
Add and read an optional C array parameter. | |
template<typename Type> | |
DArrayParam< Type > & | readDArray (std::istream &in, const char *label, DArray< Type > &array, int n) |
Add and read a required DArray < Type > parameter. | |
template<typename Type> | |
DArrayParam< Type > & | readOptionalDArray (std::istream &in, const char *label, DArray< Type > &array, int n) |
Add and read an optional DArray < Type > parameter. | |
template<typename Type, int N> | |
FArrayParam< Type, N > & | readFArray (std::istream &in, const char *label, FArray< Type, N > &array) |
Add and read a required FArray < Type, N > array parameter. | |
template<typename Type, int N> | |
FArrayParam< Type, N > & | readOptionalFArray (std::istream &in, const char *label, FArray< Type, N > &array) |
Add and read an optional FArray < Type, N > array parameter. | |
template<typename Type, int N> | |
FSArrayParam< Type, N > & | readFSArray (std::istream &in, const char *label, FSArray< Type, N > &array, int size) |
Add and read a required FSArray < Type, N > array parameter. | |
template<typename Type, int N> | |
FSArrayParam< Type, N > & | readOptionalFSArray (std::istream &in, const char *label, FSArray< Type, N > &array, int size) |
Add and read an optional FSArray < Type, N > array parameter. | |
template<typename Type> | |
CArray2DParam< Type > & | readCArray2D (std::istream &in, const char *label, Type *value, int m, int n, int np) |
Add and read a required CArray2DParam < Type > 2D C-array. | |
template<typename Type> | |
CArray2DParam< Type > & | readOptionalCArray2D (std::istream &in, const char *label, Type *value, int m, int n, int np) |
Add and read an optional CArray2DParam < Type > 2D C-array parameter. | |
template<typename Type> | |
DMatrixParam< Type > & | readDMatrix (std::istream &in, const char *label, DMatrix< Type > &matrix, int m, int n) |
Add and read a required DMatrix < Type > matrix parameter. | |
template<typename Type> | |
DMatrixParam< Type > & | readOptionalDMatrix (std::istream &in, const char *label, DMatrix< Type > &matrix, int m, int n) |
Add and read an optional DMatrix < Type > matrix parameter. | |
template<typename Type> | |
DSymmMatrixParam< Type > & | readDSymmMatrix (std::istream &in, const char *label, DMatrix< Type > &matrix, int n) |
Add and read a required symmetrix DMatrix. | |
template<typename Type> | |
DSymmMatrixParam< Type > & | readOptionalDSymmMatrix (std::istream &in, const char *label, DMatrix< Type > &matrix, int n) |
Add and read an optional DMatrix matrix parameter. | |
Begin & | readBegin (std::istream &in, const char *label, bool isRequired=true) |
Add and read a class label and opening bracket. | |
End & | readEnd (std::istream &in) |
Add and read the closing bracket. | |
Blank & | readBlank (std::istream &in) |
Add and read a new Blank object, representing a blank line. | |
void | loadParamComposite (Serializable::IArchive &ar, ParamComposite &child, bool next=true) |
Add and load a required child ParamComposite. | |
void | loadParamCompositeOptional (Serializable::IArchive &ar, ParamComposite &child, bool next=true) |
Add and load an optional child ParamComposite if isActive. | |
template<typename Type> | |
ScalarParam< Type > & | loadParameter (Serializable::IArchive &ar, const char *label, Type &value, bool isRequired) |
Add and load a new ScalarParam < Type > object. | |
template<typename Type> | |
ScalarParam< Type > & | loadParameter (Serializable::IArchive &ar, const char *label, Type &value) |
Add and load new required ScalarParam < Type > object. | |
template<typename Type> | |
CArrayParam< Type > & | loadCArray (Serializable::IArchive &ar, const char *label, Type *value, int n, bool isRequired) |
Add a C array parameter and load its elements. | |
template<typename Type> | |
CArrayParam< Type > & | loadCArray (Serializable::IArchive &ar, const char *label, Type *value, int n) |
Add and load a required CArrayParam< Type > array parameter. | |
template<typename Type> | |
DArrayParam< Type > & | loadDArray (Serializable::IArchive &ar, const char *label, DArray< Type > &array, int n, bool isRequired) |
Add an load a DArray < Type > array parameter. | |
template<typename Type> | |
DArrayParam< Type > & | loadDArray (Serializable::IArchive &ar, const char *label, DArray< Type > &array, int n) |
Add and load a required DArray< Type > array parameter. | |
template<typename Type, int N> | |
FArrayParam< Type, N > & | loadFArray (Serializable::IArchive &ar, const char *label, FArray< Type, N > &array, bool isRequired) |
Add and load an FArray < Type, N > fixed-size array parameter. | |
template<typename Type, int N> | |
FArrayParam< Type, N > & | loadFArray (Serializable::IArchive &ar, const char *label, FArray< Type, N > &array) |
Add and load a required FArray < Type > array parameter. | |
template<typename Type, int N> | |
FSArrayParam< Type, N > & | loadFSArray (Serializable::IArchive &ar, const char *label, FSArray< Type, N > &array, int size, bool isRequired) |
Add and load an FSArray < Type, N > array parameter. | |
template<typename Type, int N> | |
FSArrayParam< Type, N > & | loadFSArray (Serializable::IArchive &ar, const char *label, FSArray< Type, N > &array, int size) |
Add and load a required FSArray < Type > array parameter. | |
template<typename Type> | |
CArray2DParam< Type > & | loadCArray2D (Serializable::IArchive &ar, const char *label, Type *value, int m, int n, int np, bool isRequired) |
Add and load a CArray2DParam < Type > C 2D array parameter. | |
template<typename Type> | |
CArray2DParam< Type > & | loadCArray2D (Serializable::IArchive &ar, const char *label, Type *value, int m, int n, int np) |
Add and load a required < Type > matrix parameter. | |
template<typename Type> | |
DMatrixParam< Type > & | loadDMatrix (Serializable::IArchive &ar, const char *label, DMatrix< Type > &matrix, int m, int n, bool isRequired) |
Add and load a DMatrixParam < Type > matrix parameter. | |
template<typename Type> | |
DMatrixParam< Type > & | loadDMatrix (Serializable::IArchive &ar, const char *label, DMatrix< Type > &matrix, int m, int n) |
Add and load a required DMatrixParam < Type > matrix parameter. | |
template<typename Type> | |
DSymmMatrixParam< Type > & | loadDSymmMatrix (Serializable::IArchive &ar, const char *label, DMatrix< Type > &matrix, int n, bool isRequired) |
Add and load a symmetric DSymmMatrixParam < Type > matrix parameter. | |
template<typename Type> | |
DSymmMatrixParam< Type > & | loadDSymmMatrix (Serializable::IArchive &ar, const char *label, DMatrix< Type > &matrix, int n) |
Add and load a required DSymmMatrixParam < Type > matrix parameter. | |
void | addParamComposite (ParamComposite &child, bool next=true) |
Add a child ParamComposite object to the format array. | |
Begin & | addBegin (const char *label) |
Add a Begin object representing a class name and bracket. | |
End & | addEnd () |
Add a closing bracket. | |
Blank & | addBlank () |
Create and add a new Blank object, representing a blank line. | |
std::string | className () const |
Get class name string. | |
bool | isRequired () const |
Is this ParamComposite required in the input file? | |
bool | isActive () const |
Is this parameter active? | |
Public Member Functions inherited from Util::ParamComponent | |
virtual | ~ParamComponent () |
Destructor. | |
void | setIndent (const ParamComponent &parent, bool next=true) |
Set indent level. | |
std::string | indent () const |
Return indent string for this object (string of spaces). | |
template<class Archive> | |
void | serialize (Archive &ar, const unsigned int version) |
Serialize this ParamComponent as a string. | |
Public Member Functions inherited from Util::Serializable | |
virtual | ~Serializable () |
Destructor. | |
Public Member Functions inherited from Util::MpiFileIo | |
MpiFileIo () | |
Constructor. | |
MpiFileIo (const MpiFileIo &other) | |
Copy constructor. | |
bool | isIoProcessor () const |
Can this processor do file I/O ? |
Additional Inherited Members | |
Static Public Member Functions inherited from Util::ParamComponent | |
static void | initStatic () |
Initialize static echo member to false. | |
static void | setEcho (bool echo=true) |
Enable or disable echoing for all subclasses of ParamComponent. | |
static bool | echo () |
Get echo parameter. | |
void | setClassName (const char *className) |
Set class name string. | |
void | setIsRequired (bool isRequired) |
Set or unset the isActive flag. | |
void | setIsActive (bool isActive) |
Set or unset the isActive flag. | |
void | setParent (ParamComponent ¶m, bool next=true) |
Set this to the parent of a child component. | |
void | addComponent (ParamComponent ¶m, bool isLeaf=true) |
Add a new ParamComponent object to the format array. | |
template<typename Type> | |
ScalarParam< Type > & | add (std::istream &in, const char *label, Type &value, bool isRequired=true) |
Add a new required ScalarParam < Type > object. | |
template<typename Type> | |
CArrayParam< Type > & | addCArray (std::istream &in, const char *label, Type *value, int n, bool isRequired=true) |
Add (but do not read) a required C array parameter. | |
template<typename Type> | |
DArrayParam< Type > & | addDArray (std::istream &in, const char *label, DArray< Type > &array, int n, bool isRequired=true) |
Add (but do not read) a DArray < Type > parameter. | |
template<typename Type, int N> | |
FArrayParam< Type, N > & | addFArray (std::istream &in, const char *label, FArray< Type, N > &array, bool isRequired=true) |
Add (but do not read) a FArray < Type, N > array parameter. | |
template<typename Type, int N> | |
FSArrayParam< Type, N > & | addFSArray (std::istream &in, const char *label, FSArray< Type, N > &array, int size, bool isRequired=true) |
Add (but do not read) a FSArray < Type, N > array parameter. | |
template<typename Type> | |
CArray2DParam< Type > & | addCArray2D (std::istream &in, const char *label, Type *value, int m, int n, int np, bool isRequired=true) |
Add (but do not read) a CArray2DParam < Type > 2D C-array. | |
template<typename Type> | |
DMatrixParam< Type > & | addDMatrix (std::istream &in, const char *label, DMatrix< Type > &matrix, int m, int n, bool isRequired=true) |
Add and read a required DMatrix < Type > matrix parameter. | |
Protected Member Functions inherited from Util::ParamComponent | |
ParamComponent () | |
Constructor. | |
ParamComponent (const ParamComponent &other) | |
Copy constructor. |
Spatial domain for a periodic structure with real fields, on a GPU.
See the interface of the Prdc::DomainReal base class template for complete API documentation. The Rpg::Domain class template is basically a named partial specialization of the base class template, defined using template type parameters FFT = Prdc::Cuda::FFT<D>, WLT = Prdc::Cuda::WaveList<D>, and FIT = Rpg::FieldIo<D> . The public interface is identical to that of the base class.
Definition at line 36 of file rpg/field/Domain.h.
typedef DomainReal< D, FFT<D>, WaveList<D>, FieldIo<D> > Pscf::Rpg::Domain< D >::Base |
Typedef for base class.
Definition at line 50 of file rpg/field/Domain.h.
Pscf::Rpg::Domain< D >::Domain | ( | ) |
Constructor.
Sets the class name used in the parameter file to "Domain".
Definition at line 22 of file rpg/field/Domain.tpp.
References Pscf::Prdc::DomainReal< D, FFT< D >, WaveList< D >, FieldIo< D > >::DomainReal(), and Util::ParamComposite::setClassName().
void Pscf::Prdc::DomainReal< D, FFT, WaveList< D >, FieldIo< D > >::setFileMaster | ( | FileMaster & | fileMaster | ) |
Create association with a FileMaster, needed by FieldIo.
fileMaster | associated FileMaster object. |
|
virtual |
Read body of parameter block (without opening and closing lines).
in | input parameter stream |
Reimplemented from Pscf::Prdc::DomainReal< D, FFT< D >, WaveList< D >, FieldIo< D > >.
void Pscf::Prdc::DomainReal< D, FFT, WaveList< D >, FieldIo< D > >::readRGridFieldHeader | ( | std::istream & | in, |
int & | nMonomer ) |
Read initialization data from header of an r-grid field file.
This is an alternative to reading the parameter file that is only used for unit testing.
in | input parameter stream |
nMonomer | number of monomers in field file (output) |
void Pscf::Prdc::DomainReal< D, FFT, WaveList< D >, FieldIo< D > >::makeBasis | ( | ) |
Construct basis if not done already.
UnitCell< D > & Pscf::Prdc::DomainReal< D, FFT, WaveList< D >, FieldIo< D > >::unitCell | ( | ) |
Get the UnitCell by non-const reference.
Referenced by Pscf::Rpg::Simulator< D >::computeHamiltonian(), Pscf::Rpg::ConcentrationWriter< D >::writeFrame(), Pscf::Rpg::TrajectoryWriter< D >::writeFrame(), and Pscf::Rpg::ConcentrationWriter< D >::writeHeader().
UnitCell< D > const & Pscf::Prdc::DomainReal< D, FFT, WaveList< D >, FieldIo< D > >::unitCell | ( | ) | const |
Get the UnitCell by const reference.
Mesh< D > & Pscf::Prdc::DomainReal< D, FFT, WaveList< D >, FieldIo< D > >::mesh | ( | ) |
Get the Mesh by non-const reference.
Referenced by Pscf::Rpg::Simulator< D >::computeHamiltonian().
Mesh< D > const & Pscf::Prdc::DomainReal< D, FFT, WaveList< D >, FieldIo< D > >::mesh | ( | ) | const |
Get the Mesh by const reference.
SpaceGroup< D > const & Pscf::Prdc::DomainReal< D, FFT, WaveList< D >, FieldIo< D > >::group | ( | ) | const |
Get the SpaceGroup by const reference.
Basis< D > & Pscf::Prdc::DomainReal< D, FFT, WaveList< D >, FieldIo< D > >::basis | ( | ) |
Get the Basis object by non-const reference.
Basis< D > const & Pscf::Prdc::DomainReal< D, FFT, WaveList< D >, FieldIo< D > >::basis | ( | ) | const |
Get the Basis by const reference.
FFT & Pscf::Prdc::DomainReal< D, FFT, WaveList< D >, FieldIo< D > >::fft | ( | ) |
Get the FFT by non-const reference.
FFT const & Pscf::Prdc::DomainReal< D, FFT, WaveList< D >, FieldIo< D > >::fft | ( | ) | const |
Get the FFT object by non-const reference.
WaveList< D > & Pscf::Prdc::DomainReal< D, FFT, WaveList< D >, FieldIo< D > >::waveList | ( | ) |
Get the WaveList by non-const reference.
WaveList< D > const & Pscf::Prdc::DomainReal< D, FFT, WaveList< D >, FieldIo< D > >::waveList | ( | ) | const |
Get the WaveList by const reference.
FieldIo< D > & Pscf::Prdc::DomainReal< D, FFT, WaveList< D >, FieldIo< D > >::fieldIo | ( | ) |
Get the FieldIo by non-const reference.
Referenced by Pscf::Rpg::ConcentrationWriter< D >::writeFrame(), Pscf::Rpg::TrajectoryWriter< D >::writeFrame(), and Pscf::Rpg::ConcentrationWriter< D >::writeHeader().
FieldIo< D > const & Pscf::Prdc::DomainReal< D, FFT, WaveList< D >, FieldIo< D > >::fieldIo | ( | ) | const |
Get the FieldIo by const reference.
UnitCell< D >::LatticeSystem Pscf::Prdc::DomainReal< D, FFT, WaveList< D >, FieldIo< D > >::lattice | ( | ) | const |
Get the lattice system (enumeration value).
std::string Pscf::Prdc::DomainReal< D, FFT, WaveList< D >, FieldIo< D > >::groupName | ( | ) | const |
Get the group name.
bool Pscf::Prdc::DomainReal< D, FFT, WaveList< D >, FieldIo< D > >::hasGroup | ( | ) | const |
Has a space group been declared?
bool Pscf::Prdc::DomainReal< D, FFT, WaveList< D >, FieldIo< D > >::hasBasis | ( | ) | const |
Has a symmetry-adapted Fourier basis been initialized?
void Pscf::Prdc::DomainReal< D, FFT, WaveList< D >, FieldIo< D > >::writeStars | ( | std::string const & | filename | ) | const |
Output information about stars and symmetrized basis functions.
This function opens a file with the specified filename, calls Basis<D>::outputStars, and closes the file before returning.
filename | name of output file |
void Pscf::Prdc::DomainReal< D, FFT, WaveList< D >, FieldIo< D > >::writeWaves | ( | std::string const & | filename | ) | const |
Output information about waves.
This function opens a file with the specified filename, calls Basis<D>::outputWaves, and closes the file before returning.
filename | name of output file |
void Pscf::Prdc::DomainReal< D, FFT, WaveList< D >, FieldIo< D > >::writeGroup | ( | std::string const & | filename | ) | const |
Output all elements of the space group.
filename | name of output file |