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None | __init__ () |
| | Constructs an empty BasicReaction instance.
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| None | __init__ (BasicReaction mol) |
| | Initializes a copy of the BasicReaction instance mol. More...
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| None | __init__ (Reaction mol) |
| | Initializes the BasicReaction instance. More...
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| BasicMolecule | addComponent (int role) |
| | Adds a new empty component with the specified reaction role. More...
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| BasicMolecule | addComponent (int role, Molecule mol) |
| | Creates a new reaction component with the supplied role, optionally copying the contents of mol. More...
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| None | copy (BasicReaction rxn) |
| | Replaces the current set of reaction components and properties by a copy of the components and properties of the reaction rxn. More...
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| None | copy (Reaction rxn) |
| | Replaces the current set of reaction components and properties by a copy of the components and properties of the reaction rxn. More...
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| BasicReaction | assign (BasicReaction rxn) |
| | Replaces the current set of reaction components and properties by a copy of the components and properties of the reaction rxn. More...
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| BasicReaction | assign (Reaction rxn) |
| | Replaces the current set of reaction components and properties by a copy of the components and properties of the reaction rxn. More...
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None | clear () |
| | Removes all components and clears all properties of the reaction.
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| bool | containsComponent (Molecule mol) |
| | Tells whether the specified molecule is a component of this reaction. More...
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| int | getComponentRole (Molecule mol) |
| | Returns the reaction role of the specified component. More...
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| int | getComponentIndex (Molecule mol) |
| | Returns the index of the specified reaction component. More...
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| int | getNumComponents (int role) |
| | Returns the number of reaction components with the specified role. More...
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| int | getNumComponents () |
| | Returns the number of reaction components. More...
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| Molecule | getComponent (int idx, int role) |
| | Returns a reference to the reaction component at index idx in the list of components with the specified role. More...
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| Molecule | getComponent (int idx) |
| | Returns a reference to the reaction component at index idx. More...
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| None | removeComponents (int role) |
| | Removes all components with the specified role. More...
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| None | removeComponent (int idx, int role) |
| | Removes the reaction component at index idx in the list of components with the specified role. More...
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| None | removeComponent (int idx) |
| | Removes the reaction component at the specified index. More...
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| None | swapComponentRoles (int role1, int role2) |
| | Swaps the reaction roles of the component sets specified by role1 and role2. More...
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| Reaction | clone () |
| | Creates a copy of the current reaction state. More...
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| ComponentSequence | getReactants () |
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| ComponentSequence | getAgents () |
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| ComponentSequence | getProducts () |
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| None | invokeCopyPostprocessingFunctions (Reaction src_rxn) |
| | Invokes all registered copy postprocessing functions with self as the target reaction and src_rxn as the source. More...
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| tuple | __getstate__ () |
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| Base.Any | __getitem__ (Base.LookupKey key) |
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| Molecule | __getitem__ (int idx) |
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| bool | __contains__ (Base.LookupKey key) |
| | Returns the result of the membership test operation key in self. More...
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| bool | __contains__ (Molecule mol) |
| | Returns the result of the membership test operation mol in self. More...
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| None | __setitem__ (Base.LookupKey key, Base.Any value) |
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| bool | __delitem__ (Base.LookupKey key) |
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| None | __delitem__ (int idx) |
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| int | __len__ () |
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| int | getObjectID () |
| | Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
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| int | getNumProperties () |
| | Returns the number of property entries. More...
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| Any | getPropertyOrDefault (LookupKey key, Any def_value) |
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| list | getPropertyKeys () |
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| list | getPropertyValues () |
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| list | getProperties () |
| | Returns a reference to itself. More...
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| None | setProperty (LookupKey key, Any value) |
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| bool | removeProperty (LookupKey key) |
| | Clears the value of the property specified by key. More...
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| Any | getProperty (LookupKey key, bool throw_=False) |
| | Returns the value of the property specified by key. More...
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| bool | isPropertySet (LookupKey key) |
| | Tells whether or not a value has been assigned to the property specified by key. More...
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None | clearProperties () |
| | Clears all property values.
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| None | addProperties (PropertyContainer cntnr) |
| | Adds the property value entries in the PropertyContainer instance cntnr. More...
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| None | copyProperties (PropertyContainer cntnr) |
| | Replaces the current set of properties by a copy of the entries in cntnr. More...
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| None | swap (PropertyContainer cntnr) |
| | Exchanges the properties of this container with the properties of the container cntnr. More...
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| Any | __getitem__ (LookupKey key) |
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| bool | __contains__ (LookupKey key) |
| | Returns the result of the membership test operation key in self. More...
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| None | __setitem__ (LookupKey key, Any value) |
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| bool | __delitem__ (LookupKey key) |
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Default concrete implementation of the Chem.Reaction abstract interface.
BasicReaction stores reaction components as Chem.BasicMolecule instances grouped by reaction role (reactant, agent, product). Components are pooled via a Util.ObjectPool to minimize allocation overhead in batch processing scenarios.
Inheritance diagram for CDPL.Chem.BasicReaction:
1.9.1