SymmetryClassCalculator.
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#include <SymmetryClassCalculator.hpp>
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static constexpr unsigned int | DEF_ATOM_PROPERTY_FLAGS |
| Specifies the default set of atomic properties considered in the perception of topological symmetry classes. More...
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static constexpr unsigned int | DEF_BOND_PROPERTY_FLAGS |
| Specifies the default set of bond properties considered in the perception of topological symmetry classes. More...
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◆ SymmetryClassCalculator() [1/2]
CDPL::Chem::SymmetryClassCalculator::SymmetryClassCalculator |
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Constructs the SymmetryClassCalculator
instance.
◆ SymmetryClassCalculator() [2/2]
Constructs the SymmetryClassCalculator
instance and perceives the topological symmetry classes of the atoms in the molecular graph molgraph.
- Parameters
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molgraph | The molecular graph for which to perceive the symmetry classes. |
class_ids | An array containing the perceived symmetry class IDs. The class IDs are stored in the same order as the atoms appear in the atom list of the molecular graph (i.e. the symmetry class of an atom is accessible via its index). |
◆ setAtomPropertyFlags()
void CDPL::Chem::SymmetryClassCalculator::setAtomPropertyFlags |
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unsigned int |
flags | ) |
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Allows to specify the set of atomic properties that has to be considered in the perception of topological symmetry classes.
The flags argument is an OR combination of the constants defined in namespace Chem::AtomPropertyFlag. Supported property flags are:
- Parameters
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flags | The set of atomic properties to consider. |
- Note
- The default set of atomic properties is specified by SymmetryClassCalculator::DEF_ATOM_PROPERTY_FLAGS.
◆ getAtomPropertyFlags()
unsigned int CDPL::Chem::SymmetryClassCalculator::getAtomPropertyFlags |
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const |
Returns the set of atomic properties that gets considered in the perception of topological symmetry classes.
- Returns
- The set of considered atomic properties.
- See also
- setAtomPropertyFlags()
◆ setBondPropertyFlags()
void CDPL::Chem::SymmetryClassCalculator::setBondPropertyFlags |
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unsigned int |
flags | ) |
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Allows to specify the set of bond properties that has to be considered in the perception of topological symmetry classes.
The flags argument is an OR combination of the constants defined in namespace Chem::BondPropertyFlag. Supported property flags are:
- Parameters
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flags | The set of bond properties to consider. |
- Note
- The default set of bond properties is specified by SymmetryClassCalculator::DEF_BOND_PROPERTY_FLAGS.
◆ getBondPropertyFlags()
unsigned int CDPL::Chem::SymmetryClassCalculator::getBondPropertyFlags |
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const |
Returns the set of bond properties that gets considered in the perception of topological symmetry classes.
- Returns
- The set of considered bond properties.
- See also
- setBondPropertyFlags()
◆ includeImplicitHydrogens()
void CDPL::Chem::SymmetryClassCalculator::includeImplicitHydrogens |
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bool |
include | ) |
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Allows to specify whether implicit hydrogen atoms shall be ignored or treated in the same way as explicit ones.
- Parameters
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include | If true , implicit hydrogen atoms are treated as if they were explicit and are ignored otherwise. |
- Note
- By default, implicit hydrogen atoms are treated in the same way as explicit ones.
◆ implicitHydrogensIncluded()
bool CDPL::Chem::SymmetryClassCalculator::implicitHydrogensIncluded |
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const |
Tells whether implicit hydrogen atoms are ignored or treated in the same way as explicit ones.
- Returns
true
if implicit hydrogen atoms are treated in the same way as explicit ones, and false
if they are ignored.
◆ calculate()
Perceives the topological symmetry classes of the atoms in the molecular graph molgraph.
- Parameters
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molgraph | The molecular graph for which to perceive the symmetry classes. |
class_ids | An array containing the perceived symmetry class IDs. The class IDs are stored in the same order as the atoms appear in the atom list of the molecular graph (i.e. the symmetry class of an atom is accessible via its index). |
◆ DEF_ATOM_PROPERTY_FLAGS
constexpr unsigned int CDPL::Chem::SymmetryClassCalculator::DEF_ATOM_PROPERTY_FLAGS |
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staticconstexpr |
Initial value:
Specifies the default set of atomic properties considered in the perception of topological symmetry classes.
◆ DEF_BOND_PROPERTY_FLAGS
constexpr unsigned int CDPL::Chem::SymmetryClassCalculator::DEF_BOND_PROPERTY_FLAGS |
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staticconstexpr |
Initial value:
Specifies the default set of bond properties considered in the perception of topological symmetry classes.
The documentation for this class was generated from the following file: