CASM
AClustersApproachtoStatisticalMechanics
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#include <ConfigIOHull.hh>
Returns the distance, in eV, of a configuration's clex(formation_energy_per_atom) above the predicted convex hull.
Accepts arguments ($selection,$composition):
Ex: 'clex_hull_dist', 'clex_hull_dist(MASTER,comp)'
Definition at line 233 of file ConfigIOHull.hh.
Public Types | |
enum | FormatterType |
typedef Configuration | DataObject |
typedef long | difference_type |
typedef DataFormatterDictionary < DataObject, BaseDatumFormatter< DataObject > > | DictType |
Public Member Functions | |
ClexHullDist () | |
Constructor. More... | |
std::unique_ptr< ClexHullDist > | clone () const |
Clone. More... | |
virtual bool | validate (const Configuration &_config) const override |
Validate that the Configuration has a cluster expanded formation energy per species. More... | |
virtual double | evaluate (const Configuration &_config) const override |
Return the distance to the hull. More... | |
void | init (const Configuration &_tmplt) const override |
Calculates the convex hull. More... | |
std::string | short_header (const Configuration &_config) const override |
column header to use More... | |
bool | parse_args (const std::string &args) override |
Determine the selection to use to generate the hull. More... | |
virtual double | operator() (const Configuration &obj) const |
Return requested data from obj, throwing std::runtime_error if not valid. More... | |
virtual void | inject (const Configuration &_data_obj, DataStream &_stream, Index pass_index=0) const override |
Default implementation injects each element, via operator<<. More... | |
virtual void | print (const Configuration &_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 Configuration &_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 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 Index | num_passes (const DataObject &_data_obj) const |
Static Public Attributes | |
static const std::string | Name = "clex_hull_dist" |
static const std::string | Desc |
Protected Types | |
typedef multivector< Index > ::X< 2 > | IndexContainer |
Protected Member Functions | |
const Hull & | _hull () const |
const Access the Hull object More... | |
void | _parse_index_expression (const std::string &_expr) |
void | _add_rule (const std::vector< Index > &new_rule) const |
const IndexContainer & | _index_rules () const |
Protected Attributes | |
Hull::CalculatorOptions | m_calculator_map |
Static Protected Attributes | |
static constexpr double | m_dist_to_hull_tol |
Private Member Functions | |
ClexHullDist * | _clone () const override |
Clone. More... | |
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inherited |
Definition at line 313 of file DataFormatter.hh.
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inherited |
Definition at line 316 of file DataFormatter.hh.
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inherited |
Definition at line 315 of file DataFormatter.hh.
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protectedinherited |
Definition at line 435 of file DataFormatter.hh.
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inherited |
Definition at line 314 of file DataFormatter.hh.
CASM::ConfigIO::ClexHullDist::ClexHullDist | ( | ) |
Constructor.
Definition at line 166 of file ConfigIOHull.cc.
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inlineprotectedinherited |
Definition at line 447 of file DataFormatter.hh.
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inlineoverrideprivatevirtual |
Clone.
Implements CASM::BaseValueFormatter< double, Configuration >.
Definition at line 258 of file ConfigIOHull.hh.
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protectedinherited |
const Access the Hull object
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inlineprotectedinherited |
Definition at line 451 of file DataFormatter.hh.
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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}}
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inline |
Clone.
Definition at line 245 of file ConfigIOHull.hh.
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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)".
Definition at line 373 of file DataFormatter.hh.
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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.
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overridevirtual |
Return the distance to the hull.
Implements CASM::BaseValueFormatter< double, Configuration >.
Definition at line 177 of file ConfigIOHull.cc.
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inlineinherited |
const Access the dictionary containing this formatter, set during DictType::lookup
Definition at line 341 of file DataFormatter.hh.
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overridevirtualinherited |
Calculates the convex hull.
Reimplemented from CASM::BaseDatumFormatter< Configuration >.
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inlineoverridevirtualinherited |
Default implementation injects each element, via operator<<.
Implements CASM::BaseDatumFormatter< Configuration >.
Definition at line 747 of file DataFormatterTools.hh.
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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.
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inlineinherited |
Returns a name for the formatter, which becomes the tag used for parsing.
Definition at line 326 of file DataFormatter.hh.
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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)
Definition at line 406 of file DataFormatter.hh.
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inlinevirtualinherited |
Return requested data from obj, throwing std::runtime_error if not valid.
Definition at line 729 of file DataFormatterTools.hh.
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overridevirtualinherited |
Determine the selection to use to generate the hull.
Args are: ($selection,$composition,$dim_tol,$bottom_tol)
Options for $selection are:
Options for $composition are:
$dim_tol, default=1e-8
$bottom_tol, default=1e-8
Reimplemented from CASM::BaseDatumFormatter< Configuration >.
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inlineoverridevirtualinherited |
Default implementation prints each element in a column, via operator<<.
Implements CASM::BaseDatumFormatter< Configuration >.
Definition at line 757 of file DataFormatterTools.hh.
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inlineinherited |
Set the dictionary containing this formatter, set during DictType::lookup.
Definition at line 346 of file DataFormatter.hh.
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overridevirtualinherited |
column header to use
Reimplemented from CASM::BaseDatumFormatter< Configuration >.
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inlineoverridevirtualinherited |
Default implementation calls jsonParser& to_json(const ValueType&, jsonParser&)
Implements CASM::BaseDatumFormatter< Configuration >.
Definition at line 769 of file DataFormatterTools.hh.
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inlinevirtualinherited |
Definition at line 336 of file DataFormatter.hh.
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overridevirtual |
Validate that the Configuration has a cluster expanded formation energy per species.
Reimplemented from CASM::BaseDatumFormatter< Configuration >.
Definition at line 172 of file ConfigIOHull.cc.
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static |
Definition at line 238 of file ConfigIOHull.hh.
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protectedinherited |
Definition at line 59 of file ConfigIOHull.hh.
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staticprotectedinherited |
Definition at line 62 of file ConfigIOHull.hh.
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static |
Definition at line 237 of file ConfigIOHull.hh.