CASM
AClustersApproachtoStatisticalMechanics
|
#include <Reference.hh>
Maps a Configuration to a scalar value via a hyperplane.
A hyperplane reference, R, maps input vector coordinates, x, to output scalar value, y:
A HyperPlaneReference is constructed with a global reference, but may be specialized to give a different R for a particular Supercell or Configuration.
Definition at line 216 of file Reference.hh.
Public Types | |
typedef std::map< std::string, Eigen::VectorXd > | SpecializedRef |
typedef std::function < Eigen::VectorXd(const Configuration &)> | InputFunction |
enum | FormatterType |
typedef DataObject | DataObject |
typedef long | difference_type |
typedef DataFormatterDictionary < DataObject, BaseDatumFormatter< DataObject > > | DictType |
Public Member Functions | |
HyperPlaneReference (const Eigen::VectorXd &_global_ref, InputFunction _input, SpecializedRef _supercell_ref=SpecializedRef(), SpecializedRef _config_ref=SpecializedRef()) | |
Constructor. More... | |
std::unique_ptr < HyperPlaneReference > | clone () const |
Clone. More... | |
Eigen::VectorXd & | global () |
Access the global reference. More... | |
std::map< std::string, Eigen::VectorXd > & | supercell () |
Access a map of scelname to reference for Supercell specialized references. More... | |
std::map< std::string, Eigen::VectorXd > & | config () |
Access a map of configname to reference for Configuration specialized references. More... | |
const Eigen::VectorXd & | global () const |
const Access the global reference More... | |
const std::map< std::string, Eigen::VectorXd > & | supercell () const |
const Access a map of scelname to reference for Supercell specialized references More... | |
const std::map< std::string, Eigen::VectorXd > & | config () const |
const Access a map of configname to reference for Configuration specialized references More... | |
std::function< Eigen::VectorXd(const Configuration &)> | input () const |
Return the 'input' function that maps a Configuration to coordinates. More... | |
Eigen::VectorXd | input (const Configuration &config) const |
Return the 'input' coordinates that a Configuration is mapped to. More... | |
Eigen::VectorXd | hyperplane (const Configuration &config) const |
Return the reference hyperplane used for a particular configuration. More... | |
double | evaluate (const Configuration &config) const override |
Return the reference for a particular configuration. More... | |
virtual ValueType | evaluate (const DataObject &obj) const =0 |
virtual ValueType | operator() (const DataObject &obj) const |
Return requested data from obj, throwing std::runtime_error if not valid. More... | |
virtual void | inject (const DataObject &_data_obj, DataStream &_stream, Index pass_index=0) const override |
Default implementation injects each element, via operator<<. More... | |
virtual void | print (const DataObject &_data_obj, std::ostream &_stream, Index pass_index=0) const override |
Default implementation prints each element in a column, via operator<<. More... | |
virtual jsonParser & | to_json (const DataObject &_data_obj, jsonParser &json) const override |
Default implementation calls jsonParser& to_json(const ValueType&, jsonParser&) More... | |
const std::string & | name () const |
Returns a name for the formatter, which becomes the tag used for parsing. More... | |
const std::string & | description () const |
Returns a short description of the formatter and its allowed arguments (if any). This description is used to automatically generate help screens. More... | |
virtual FormatterType | type () const |
const DictType & | home () const |
const Access the dictionary containing this formatter, set during DictType::lookup More... | |
void | set_home (const DictType &home) const |
Set the dictionary containing this formatter, set during DictType::lookup. More... | |
virtual void | init (const DataObject &_template_obj) const |
virtual bool | validate (const DataObject &_data_obj) const |
Returns true if _data_obj has valid values for requested data. More... | |
virtual std::vector< std::string > | col_header (const DataObject &_template_obj) const |
Returns a header string for each scalar produced by the formatter parsing the entries in the col_header should reproduce the exact query described by the formatter. Ex: "clex(formation_energy)" or "comp(a)", "comp(c)". More... | |
virtual std::string | long_header (const DataObject &_template_obj) const |
Returns a long expression for each scalar produced by the formatter parsing the long_header should reproduce the exact query described by the formatter Ex: "clex(formation_energy)" or "comp(a) comp(c)". More... | |
virtual std::string | short_header (const DataObject &_template_obj) const |
Returns a short expression for the formatter parsing the short_header should allow the formatter to be recreated (but the short header does not specify a subset of the elements) Ex: "clex(formation_energy)" or "comp". More... | |
virtual Index | num_passes (const DataObject &_data_obj) const |
virtual bool | parse_args (const std::string &args) |
Static Public Attributes | |
static const std::string | Name = "HyperPlaneReference" |
static const std::string | Desc = "Returns a reference value based on the value of a hyperplane." |
Protected Types | |
typedef multivector< Index > ::X< 2 > | IndexContainer |
Protected Member Functions | |
void | _parse_index_expression (const std::string &_expr) |
void | _add_rule (const std::vector< Index > &new_rule) const |
const IndexContainer & | _index_rules () const |
Private Member Functions | |
HyperPlaneReference * | _clone () const override |
Clone. More... | |
|
inherited |
Definition at line 313 of file DataFormatter.hh.
|
inherited |
Definition at line 316 of file DataFormatter.hh.
|
inherited |
Definition at line 315 of file DataFormatter.hh.
|
protectedinherited |
Definition at line 435 of file DataFormatter.hh.
|
inherited |
Definition at line 79 of file Reference.hh.
|
inherited |
Definition at line 78 of file Reference.hh.
|
inherited |
Definition at line 314 of file DataFormatter.hh.
|
inline |
Constructor.
_global_ref | An Eigen::VectorXd giving the intercepts of the hyperplane used for the global reference |
_input | The 'input' function maps a Configuration to an Eigen::VectorXd, typically the composition of a Configuration |
_supercell_ref | A map of scelname to Eigen::VectorXd specializing the the reference value by Supercell |
_config_ref | A map of configname to Eigen::VectorXd specializing the the reference value by Configuration |
A hyperplane reference, R, maps input vector coordinates, x, to output scalar value, y:
The global reference, '_global_ref', is required, but may be specialized to give a different R for a particular Supercell or Configuration via optional '_supercell_ref' and '_config_ref'.
Definition at line 241 of file Reference.hh.
|
inlineprotectedinherited |
Definition at line 447 of file DataFormatter.hh.
|
inlineoverrideprivatevirtual |
Clone.
Reimplemented from CASM::HyperPlaneReferenceBase.
Definition at line 286 of file Reference.hh.
|
inlineprotectedinherited |
Definition at line 451 of file DataFormatter.hh.
|
protectedinherited |
Derived DatumFormatters have some optional functionality for parsing index expressions in order to make it easy to handle ranges such as:
in which case, DerivedDatumFormatter::parse_args() is called with the string "3,4:8" by dispatching that string to BaseDatumFormatter::_parse_index_expression(), m_index_rules will be populated with {{3,4},{3,5},{3,6},{3,7},{3,8}}
|
inline |
Clone.
Definition at line 249 of file Reference.hh.
|
inlinevirtualinherited |
Returns a header string for each scalar produced by the formatter parsing the entries in the col_header should reproduce the exact query described by the formatter. Ex: "clex(formation_energy)" or "comp(a)", "comp(c)".
Reimplemented in CASM::Base1DDatumFormatter< Container, DataObject >, and CASM::DatumFormatterAlias< DataObject >.
Definition at line 373 of file DataFormatter.hh.
|
inlineinherited |
const Access a map of configname to reference for Configuration specialized references
Definition at line 135 of file Reference.hh.
|
inline |
Access a map of configname to reference for Configuration specialized references.
Definition at line 279 of file Reference.hh.
|
inlineinherited |
Returns a short description of the formatter and its allowed arguments (if any). This description is used to automatically generate help screens.
Definition at line 332 of file DataFormatter.hh.
|
inlineoverrideinherited |
Return the reference for a particular configuration.
Definition at line 162 of file Reference.hh.
|
pure virtualinherited |
|
inlineinherited |
const Access the global reference
Definition at line 120 of file Reference.hh.
|
inline |
Access the global reference.
Definition at line 265 of file Reference.hh.
|
inlineinherited |
const Access the dictionary containing this formatter, set during DictType::lookup
Definition at line 341 of file DataFormatter.hh.
|
inherited |
Return the reference hyperplane used for a particular configuration.
Returns the Configuration specific hyperplane if it exists, else the Supercell specific hyperplane if it exists, else the global hyperplane.
Definition at line 21 of file Reference.cc.
|
inlinevirtualinherited |
Reimplemented in CASM::Base1DDatumFormatter< Container, DataObject >, and CASM::DatumFormatterAlias< DataObject >.
Definition at line 356 of file DataFormatter.hh.
|
inlineoverridevirtualinherited |
Default implementation injects each element, via operator<<.
Implements CASM::BaseDatumFormatter< DataObject >.
Reimplemented in CASM::Base1DDatumFormatter< Container, DataObject >.
Definition at line 747 of file DataFormatterTools.hh.
|
inlineinherited |
Return the 'input' function that maps a Configuration to coordinates.
Definition at line 140 of file Reference.hh.
|
inlineinherited |
Return the 'input' coordinates that a Configuration is mapped to.
Definition at line 145 of file Reference.hh.
|
inlinevirtualinherited |
Returns a long expression for each scalar produced by the formatter parsing the long_header should reproduce the exact query described by the formatter Ex: "clex(formation_energy)" or "comp(a) comp(c)".
Definition at line 382 of file DataFormatter.hh.
|
inlineinherited |
Returns a name for the formatter, which becomes the tag used for parsing.
Definition at line 326 of file DataFormatter.hh.
|
inlinevirtualinherited |
If data must be printed on multiple rows, returns number of rows needed to output all data from _data_obj DataFormatter class will subsequently pass over _data_obj multiple times to complete printing (if necessary)
Reimplemented in CASM::DatumFormatterAlias< DataObject >.
Definition at line 406 of file DataFormatter.hh.
|
inlinevirtualinherited |
Return requested data from obj, throwing std::runtime_error if not valid.
Definition at line 729 of file DataFormatterTools.hh.
|
inlinevirtualinherited |
If DatumFormatter accepts arguments, parse them here. Arguments are assumed to be passed from the command line via: formattername(argument1,argument2,...)
from which DerivedDatumFormatter::parse_args() receives the string "argument1,argument2,..." Returns true if parse is successful, false if not (e.g., takes no arguments, already initialized, malformed input, etc).
Reimplemented in CASM::Base1DDatumFormatter< Container, DataObject >, CASM::DatumFormatterAlias< DataObject >, CASM::ConfigIO::Clex, CASM::ConfigIO::Corr, CASM::ConfigIO::DoFStrain, CASM::ConfigIO::Comp, CASM::ConfigIO::Novelty, CASM::ConfigIO::RelaxationStrain, CASM::ConfigIO::StrucScore, CASM::DataFormatterOperator< ValueType, ArgType, DataObject >, CASM::ConfigIO::Selected, and CASM::ConfigIO_impl::MolDependent.
Definition at line 431 of file DataFormatter.hh.
|
inlineoverridevirtualinherited |
Default implementation prints each element in a column, via operator<<.
Implements CASM::BaseDatumFormatter< DataObject >.
Reimplemented in CASM::Base1DDatumFormatter< Container, DataObject >.
Definition at line 757 of file DataFormatterTools.hh.
|
inlineinherited |
Set the dictionary containing this formatter, set during DictType::lookup.
Definition at line 346 of file DataFormatter.hh.
|
inlinevirtualinherited |
Returns a short expression for the formatter parsing the short_header should allow the formatter to be recreated (but the short header does not specify a subset of the elements) Ex: "clex(formation_energy)" or "comp".
Reimplemented in CASM::DatumFormatterAlias< DataObject >, and CASM::DataFormatterOperator< ValueType, ArgType, DataObject >.
Definition at line 400 of file DataFormatter.hh.
|
inlineinherited |
const Access a map of scelname to reference for Supercell specialized references
Definition at line 128 of file Reference.hh.
|
inline |
Access a map of scelname to reference for Supercell specialized references.
Definition at line 272 of file Reference.hh.
|
inlineoverridevirtualinherited |
Default implementation calls jsonParser& to_json(const ValueType&, jsonParser&)
Implements CASM::BaseDatumFormatter< DataObject >.
Definition at line 769 of file DataFormatterTools.hh.
|
inlinevirtualinherited |
Reimplemented in CASM::DatumFormatterAlias< DataObject >, and CASM::DataFormatterOperator< ValueType, ArgType, DataObject >.
Definition at line 336 of file DataFormatter.hh.
|
inlinevirtualinherited |
Returns true if _data_obj has valid values for requested data.
Default implementation always returns true
Reimplemented in CASM::Generic1DDatumFormatter< Container, DataObject >, CASM::GenericDatumFormatter< ValueType, DataObject >, CASM::DatumFormatterAlias< DataObject >, and CASM::DataFormatterOperator< ValueType, ArgType, DataObject >.
Definition at line 363 of file DataFormatter.hh.
|
static |
Definition at line 221 of file Reference.hh.
|
static |
Definition at line 220 of file Reference.hh.