PSCF v1.2
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Mask generator for a thin film geometry. More...
#include <MaskGenFilm.h>
Public Member Functions | |
MaskGenFilm () | |
Default constructor. | |
MaskGenFilm (System< D > &sys) | |
Constructor. | |
~MaskGenFilm () | |
Destructor. | |
bool | isGenerated () const |
Check whether the field has been generated. | |
double | stressTerm (int paramId) const |
Get contribution to the stress from this mask. | |
double | modifyStress (int paramId, double stress) const |
Modify stress value in direction normal to the film. | |
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MaskGenFilmBase () | |
Constructor. | |
~MaskGenFilmBase () | |
Destructor. | |
void | readParameters (std::istream &in) |
Read parameter file block and initialize. | |
void | checkCompatibility () |
Check that the system is compatible with this field. | |
bool | updateNeeded () const |
Check whether system has changed such that the field needs updating. | |
int | normalVecId () const |
Get value of normalVecId. | |
double | interfaceThickness () const |
Get value of interfaceThickness. | |
double | excludedThickness () const |
Get value of excludedThickness. | |
double | fBulk () const |
Get value of fBulk. | |
bool | hasFBulk () const |
Check whether a value of fBulk was provided. | |
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FieldGenerator () | |
Constructor. | |
~FieldGenerator () | |
Destructor. | |
void | setup () |
Allocate, check compatibility, calculate, and store the field(s) | |
void | update () |
Check whether system has changed and update the field(s) if necessary. | |
bool | isDependent () const |
Is this object dependent on the parameters of another FieldGenerator? | |
Type | type () const |
Return Type enumeration value (Mask, External, or None) | |
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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? | |
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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. | |
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virtual | ~Serializable () |
Destructor. | |
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MpiFileIo () | |
Constructor. | |
MpiFileIo (const MpiFileIo &other) | |
Copy constructor. | |
bool | isIoProcessor () const |
Can this processor do file I/O ? | |
void | setIoCommunicator (MPI::Intracomm &communicator) |
Set the communicator. | |
void | clearCommunicator () |
Clear (nullify) the communicator. | |
bool | hasIoCommunicator () const |
Does this object have an associated MPI communicator? | |
MPI::Intracomm & | ioCommunicator () const |
Get the MPI communicator by reference. | |
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ParameterModifier () | |
Constructor. | |
~ParameterModifier () | |
Destructor. | |
virtual GArray< ParameterType > | getParameterTypes () |
Return specialized sweep parameter types to add to the Sweep object. | |
virtual void | setParameter (std::string name, DArray< int > ids, double value, bool &success) |
Set the value of a specialized sweep parameter. | |
virtual double | getParameter (std::string name, DArray< int > ids, bool &success) const |
Get the value of a specialized sweep parameter. | |
void | setParameter (std::string name, DArray< int > ids, double value) |
Set the value of a specialized sweep parameter. | |
double | getParameter (std::string name, DArray< int > ids) const |
Get the value of a specialized sweep parameter. | |
Protected Member Functions | |
void | allocate () |
Allocate container necessary to generate and store field. | |
void | generate () |
Generate the field and store where the Iterator can access. | |
void | setFlexibleParams () const |
Modifies iterator().flexibleParams_ to be compatible with the mask. | |
System< D > & | system () |
Get the System associated with this object by reference. | |
System< D > const & | system () const |
Get the System associated with this object by const reference. | |
std::string | systemSpaceGroup () const |
Get the space group name for this system. | |
RealVec< D > | systemLatticeVector (int id) const |
Get one of the lattice vectors for this system. | |
void | setClassName (const char *className) |
Set class name string. | |
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void | checkSpaceGroup () const |
Check that space group is compatible with the mask. | |
FSArray< bool, 6 > | modifyFlexibleParams (FSArray< bool, 6 > current, UnitCell< D > const &cell) const |
Modifies a flexibleParams array to be compatible with this mask. | |
void | checkLatticeVectors () const |
Check that lattice vectors are compatible with thin film constraint. | |
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. | |
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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. | |
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ParamComponent () | |
Constructor. | |
ParamComponent (const ParamComponent &other) | |
Copy constructor. | |
Additional Inherited Members | |
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enum | Type |
Enum representing the type of field (mask, external field, or both). More... | |
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typedef BinaryFileOArchive | OArchive |
Type of output archive used by save method. | |
typedef BinaryFileIArchive | IArchive |
Type of input archive used by load method. | |
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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. | |
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RealVec< D > | normalVecCurrent_ |
The lattice vector normal to the film used to generate these fields. | |
double | fBulk_ |
Reference free energy used to calculate stress normal to the film. | |
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Type | type_ |
Type of field (Mask, External, Both, or None) | |
bool | isDependent_ |
Is this object dependent on the parameters of another FieldGenerator? | |
Mask generator for a thin film geometry.
The parent MaskGenFilmBase class template defines all traits of a MaskGenFilm that do not require access to the System. This subclass defines all methods that need System access.
If the user chooses a MaskGenFilm as their mask generator, then the system will contain two parallel hard surfaces ("walls"), confining the polymers/solvents to a "thin film" region of the unit cell.
Definition at line 34 of file rpc/scft/iterator/MaskGenFilm.h.
Pscf::Rpc::MaskGenFilm< D >::MaskGenFilm | ( | ) |
Default constructor.
Definition at line 33 of file rpc/scft/iterator/MaskGenFilm.tpp.
References Pscf::Rpc::MaskGenFilm< D >::setClassName().
Pscf::Rpc::MaskGenFilm< D >::MaskGenFilm | ( | System< D > & | sys | ) |
Constructor.
sys | System parent object |
Definition at line 42 of file rpc/scft/iterator/MaskGenFilm.tpp.
References Pscf::Rpc::MaskGenFilm< D >::setClassName().
Pscf::Rpc::MaskGenFilm< D >::~MaskGenFilm | ( | ) |
Destructor.
Definition at line 51 of file rpc/scft/iterator/MaskGenFilm.tpp.
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inlinevirtual |
Check whether the field has been generated.
Implements Pscf::Prdc::MaskGenFilmBase< D >.
Definition at line 152 of file rpc/scft/iterator/MaskGenFilm.h.
References Pscf::Rpc::System< D >::mask().
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virtual |
Get contribution to the stress from this mask.
The mask defined by this class changes in a non-affine manner upon changing the lattice parameter corresponding to normalVecId. Thus, if this lattice parameter is allowed to be flexible, the "stress" used to optimize the parameter must contain additional terms arising from the mask. This method evaluates these terms and returns their value.
paramId | index of the lattice parameter being varied |
Implements Pscf::Prdc::MaskGenFilmBase< D >.
Definition at line 58 of file rpc/scft/iterator/MaskGenFilm.tpp.
References Pscf::Prdc::Cpu::RField< D >::allocate(), Pscf::Prdc::convertFullParamIdToReduced(), and UTIL_CHECK.
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virtual |
Modify stress value in direction normal to the film.
The "stress" calculated by the Mixture object is used to minimize fHelmholtz with respect to a given lattice parameter. In a thin film it is useful to instead minimize the excess free energy per unit area, (fHelmholtz - fRef) * Delta, where fRef is a reference free energy and Delta is the film thickness. The information needed to perform such a modification is contained within this object. This method performs this modification. The stress will not be modified for lattice parameters that are parallel to the film.
paramId | index of the lattice parameter with this stress |
stress | stress value calculated by Mixture object |
Implements Pscf::Prdc::MaskGenFilmBase< D >.
Definition at line 162 of file rpc/scft/iterator/MaskGenFilm.tpp.
References Pscf::Prdc::convertFullParamIdToReduced(), UTIL_CHECK, and UTIL_THROW.
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protectedvirtual |
Allocate container necessary to generate and store field.
Implements Pscf::Prdc::MaskGenFilmBase< D >.
Definition at line 196 of file rpc/scft/iterator/MaskGenFilm.tpp.
References UTIL_CHECK.
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protectedvirtual |
Generate the field and store where the Iterator can access.
Implements Pscf::Prdc::MaskGenFilmBase< D >.
Definition at line 219 of file rpc/scft/iterator/MaskGenFilm.tpp.
References Pscf::Prdc::Cpu::RField< D >::allocate(), Pscf::Prdc::convertFullParamIdToReduced(), and UTIL_CHECK.
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protectedvirtual |
Modifies iterator().flexibleParams_ to be compatible with the mask.
Implements Pscf::Prdc::MaskGenFilmBase< D >.
Definition at line 283 of file rpc/scft/iterator/MaskGenFilm.tpp.
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protected |
Get the System associated with this object by reference.
Definition at line 157 of file rpc/scft/iterator/MaskGenFilm.h.
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protected |
Get the System associated with this object by const reference.
Definition at line 162 of file rpc/scft/iterator/MaskGenFilm.h.
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inlineprotectedvirtual |
Get the space group name for this system.
Implements Pscf::Prdc::MaskGenFilmBase< D >.
Definition at line 167 of file rpc/scft/iterator/MaskGenFilm.h.
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inlineprotectedvirtual |
Get one of the lattice vectors for this system.
id | index of the desired lattice vector |
Implements Pscf::Prdc::MaskGenFilmBase< D >.
Definition at line 172 of file rpc/scft/iterator/MaskGenFilm.h.
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protected |
Set class name string.
Should be set in subclass constructor.
Definition at line 900 of file ParamComposite.cpp.
Referenced by Pscf::Rpc::MaskGenFilm< D >::MaskGenFilm(), and Pscf::Rpc::MaskGenFilm< D >::MaskGenFilm().