CASM
1.1.0
A Clusters Approach to Statistical Mechanics
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#include <ConfigIOHull.hh>
Returns the distance, in eV, of a configuration's formation_energy_per_atom above the convex hull.
Accepts arguments ($selection,$composition):
Ex: 'hull_dist', 'hull_dist(MASTER,comp)'
Definition at line 139 of file ConfigIOHull.hh.
Public Types | |
typedef DataObject | DataObject |
typedef long | difference_type |
typedef DataFormatterDictionary< DataObject, BaseDatumFormatter< DataObject > > | DictType |
Public Member Functions | |
HullDist () | |
Constructor. More... | |
std::unique_ptr< HullDist > | clone () const |
Clone. More... | |
bool | validate (const Configuration &_config) const override |
Validate that the Configuration has a formation energy per species. More... | |
double | evaluate (const Configuration &_config) const override |
Return the distance to the hull. More... | |
bool | init (const Configuration &_tmplt) const override |
Calculates the convex hull. More... | |
virtual bool | init (const DataObject &_template_obj) const |
Perform all initialization steps using _template_obj. Returns true if initialization is successful and false if _template_obj has insufficient data to complete initialization. More... | |
std::string | short_header (const Configuration &_config) const override |
column header to use 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... | |
bool | parse_args (const std::string &args) override |
Determine the selection to use to generate the hull. More... | |
virtual ValueType | operator() (const DataObject &obj) const |
Return requested data from obj, throwing std::runtime_error if not valid. More... | |
virtual ValueType | evaluate (const DataObject &obj) const =0 |
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 DatumFormatterClass | 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 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 Index | num_passes (const DataObject &_data_obj) const |
Static Public Attributes | |
static const std::string | Name = "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 | |
constexpr static double | m_dist_to_hull_tol |
Private Member Functions | |
HullDist * | _clone () const override |
Clone. More... | |
Private Attributes | |
double | m_singular_value_tol |
double | m_bottom_facet_tol |
std::shared_ptr< Hull > | m_hull |
std::string | m_selection |
std::string | m_composition_type |
bool | m_initialized |
std::string | m_name |
std::string | m_description |
IndexContainer | m_index_rules |
const DictType * | m_home |
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inherited |
Definition at line 334 of file DataFormatter.hh.
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inherited |
Definition at line 337 of file DataFormatter.hh.
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inherited |
Definition at line 335 of file DataFormatter.hh.
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protectedinherited |
Definition at line 459 of file DataFormatter.hh.
CASM::ConfigIO::HullDist::HullDist | ( | ) |
Constructor.
Definition at line 255 of file ConfigIOHull.cc.
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inlineprotectedinherited |
Definition at line 472 of file DataFormatter.hh.
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inlineoverrideprivatevirtual |
Clone.
Implements CASM::BaseValueFormatter< ValueType, DataObject >.
Definition at line 160 of file ConfigIOHull.hh.
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protectedinherited |
const Access the Hull object
Definition at line 51 of file ConfigIOHull.cc.
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inlineprotectedinherited |
Definition at line 476 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}}
Definition at line 470 of file DataFormatter_impl.hh.
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inline |
Clone.
Definition at line 148 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)".
Reimplemented in CASM::Base2DDatumFormatter< Container, DataObject >, CASM::Base1DDatumFormatter< Container, DataObject >, and CASM::DatumFormatterAlias< DataObject >.
Definition at line 389 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 352 of file DataFormatter.hh.
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override |
Return the distance to the hull.
Definition at line 263 of file ConfigIOHull.cc.
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pure virtualinherited |
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inlineinherited |
const Access the dictionary containing this formatter, set during DictType::lookup
Definition at line 360 of file DataFormatter.hh.
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overrideinherited |
Calculates the convex hull.
Definition at line 41 of file ConfigIOHull.cc.
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inlinevirtualinherited |
Perform all initialization steps using _template_obj. Returns true if initialization is successful and false if _template_obj has insufficient data to complete initialization.
Reimplemented in CASM::Base2DDatumFormatter< Container, DataObject >, CASM::Base1DDatumFormatter< Container, DataObject >, and CASM::DatumFormatterAlias< DataObject >.
Definition at line 376 of file DataFormatter.hh.
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inlineoverridevirtualinherited |
Default implementation injects each element, via operator<<.
Implements CASM::BaseDatumFormatter< DataObject >.
Reimplemented in CASM::Base2DDatumFormatter< Container, DataObject >, and CASM::Base1DDatumFormatter< Container, DataObject >.
Definition at line 821 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 399 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 347 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)
Reimplemented in CASM::Base2DDatumFormatter< Container, DataObject >, and CASM::DatumFormatterAlias< DataObject >.
Definition at line 424 of file DataFormatter.hh.
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inlinevirtualinherited |
Return requested data from obj, throwing std::runtime_error if not valid.
Definition at line 803 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< DataObject >.
Definition at line 47 of file ConfigIOHull.cc.
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inlineoverridevirtualinherited |
Default implementation prints each element in a column, via operator<<.
Implements CASM::BaseDatumFormatter< DataObject >.
Reimplemented in CASM::Base2DDatumFormatter< Container, DataObject >, and CASM::Base1DDatumFormatter< Container, DataObject >.
Definition at line 833 of file DataFormatterTools.hh.
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inlineinherited |
Set the dictionary containing this formatter, set during DictType::lookup.
Definition at line 364 of file DataFormatter.hh.
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overrideinherited |
column header to use
Definition at line 44 of file ConfigIOHull.cc.
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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 417 of file DataFormatter.hh.
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inlineoverridevirtualinherited |
Default implementation calls jsonParser& to_json(const ValueType&, jsonParser&)
Implements CASM::BaseDatumFormatter< DataObject >.
Definition at line 847 of file DataFormatterTools.hh.
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inlinevirtualinherited |
Reimplemented in CASM::DatumFormatterAlias< DataObject >, and CASM::DataFormatterOperator< ValueType, ArgType, DataObject >.
Definition at line 354 of file DataFormatter.hh.
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override |
Validate that the Configuration has a formation energy per species.
Definition at line 258 of file ConfigIOHull.cc.
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inlinevirtualinherited |
Returns true if _data_obj has valid values for requested data.
Default implementation always returns true
Reimplemented in CASM::Generic2DDatumFormatter< Container, DataObject >, CASM::Generic1DDatumFormatter< Container, DataObject >, CASM::GenericDatumFormatter< ValueType, DataObject >, CASM::DatumFormatterAlias< DataObject >, and CASM::DataFormatterOperator< ValueType, ArgType, DataObject >.
Definition at line 381 of file DataFormatter.hh.
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static |
Definition at line 142 of file ConfigIOHull.hh.
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privateinherited |
Definition at line 65 of file ConfigIOHull.hh.
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protectedinherited |
Definition at line 54 of file ConfigIOHull.hh.
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privateinherited |
Definition at line 77 of file ConfigIOHull.hh.
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privateinherited |
Definition at line 486 of file DataFormatter.hh.
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staticconstexprprotectedinherited |
Definition at line 57 of file ConfigIOHull.hh.
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mutableprivateinherited |
Definition at line 488 of file DataFormatter.hh.
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mutableprivateinherited |
Definition at line 68 of file ConfigIOHull.hh.
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mutableprivateinherited |
Definition at line 487 of file DataFormatter.hh.
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privateinherited |
Definition at line 80 of file ConfigIOHull.hh.
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privateinherited |
{ return notstd::make_unique<DerivedDatumFormatter>(*this);}
Definition at line 485 of file DataFormatter.hh.
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privateinherited |
Definition at line 72 of file ConfigIOHull.hh.
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privateinherited |
Definition at line 62 of file ConfigIOHull.hh.
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static |
Definition at line 141 of file ConfigIOHull.hh.