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void | appendError (const std::string &errorString, bool newLine=true) const |
| Append an error to the error string for the model.
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◆ newInstance()
Create a new instance of the model. Ownership passes to the caller.
Implemented in LennardJones.
◆ identifier()
virtual std::string identifier |
( |
| ) |
const |
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pure virtual |
- Returns
- a unique identifier for this calculator.
Implemented in LennardJones.
◆ name()
virtual std::string name |
( |
| ) |
const |
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pure virtual |
- Returns
- A short translatable name for this method (e.g., MMFF94, UFF, etc.)
Implemented in LennardJones.
◆ description()
virtual std::string description |
( |
| ) |
const |
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pure virtual |
- Returns
- a description of the method
Implemented in LennardJones.
◆ setConfiguration()
Called to set the configuration (e.g., for a GUI options dialog)
◆ elements()
- Returns
- an element mask corresponding to the defined subset
Implemented in LennardJones.
◆ acceptsUnitCell()
virtual bool acceptsUnitCell |
( |
| ) |
const |
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virtual |
- Returns
- true if unit cells are supported
Reimplemented in LennardJones.
◆ acceptsIons()
virtual bool acceptsIons |
( |
| ) |
const |
|
virtual |
- Returns
- true if ions are supported
◆ acceptsRadicals()
virtual bool acceptsRadicals |
( |
| ) |
const |
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virtual |
- Returns
- true if radicals are supported
◆ gradient()
virtual void gradient |
( |
const TVector & |
x, |
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TVector & |
grad |
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) |
| |
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overridevirtual |
Calculate the gradients for this method, defaulting to numerical finite-difference methods
◆ cleanGradients()
void cleanGradients |
( |
TVector & |
grad | ) |
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Called to 'clean' gradients
- Parameters
-
grad | (e.g., for constraints) |
◆ setMask()
void setMask |
( |
TVector |
mask | ) |
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Called to update the "frozen" mask (e.g., during editing)
◆ mask()
- Returns
- the frozen atoms mask
◆ setMolecule()
Called when the current molecule changes.
Implemented in LennardJones.
◆ appendError()
void appendError |
( |
const std::string & |
errorString, |
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bool |
newLine = true |
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) |
| const |
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protected |
- Parameters
-
errorString | The error to be added. |
newLine | Add a new line after the error string? |
The documentation for this class was generated from the following file: