Reaction description.
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#include <Reaction.hh>
A data container describing information of a chemical reaction.
- Author
- Martin Mann (c) 2009 http://www.bioinf.uni-freiburg.de/~mmann/
-
Alexander Ullrich
Definition at line 20 of file Reaction.hh.
| ggl::chem::Reaction::Reaction |
( |
| ) |
|
| ggl::chem::Reaction::Reaction |
( |
const std::string & |
rule_id, |
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const Metabolite_Container & |
metabolites, |
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const Product_Container & |
products, |
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|
const double |
rate, |
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const std::string & |
transState |
|
) |
| |
Construction
- Parameters
-
| rule_id | the identifier of the rule that was applied |
| metabolites | the SMILES of the molecules involved |
| products | the SMILES of the produced molecules |
| rate | the rate of the reaction |
| transState | the SMILES of the transition state |
| ggl::chem::Reaction::~Reaction |
( |
| ) |
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| void ggl::chem::Reaction::clear |
( |
void |
| ) |
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| bool ggl::chem::Reaction::operator< |
( |
const Reaction & |
r2 | ) |
const |
Comparison operator to enable the storage of Reaction objects in ordered containers like std::set that require a strict less ordering.
- Parameters
-
- Returns
- true if [ (rule_id < r2.rule_id) or equal and (less products) or equal and (less metabolites) or equal and (equal product number and one SMILES smaller) or equal and (equal metabolites number and one SMILES smaller) or equal and (both rates are set) and (rate < r2.rate) ], false otherwise
| double ggl::chem::Reaction::rate |
| std::string ggl::chem::Reaction::rule_id |
| std::string ggl::chem::Reaction::transState |
The SMILES of the transition state along the reaction. It is used to calculate appropriate reaction rates.
Definition at line 48 of file Reaction.hh.
The documentation for this class was generated from the following file:
