Molecule component definition. More...
#include <MoleculeComponent.hh>
Data Structures | |
| class | RingFragment |
| a ring fragment description More... | |
Public Types | |
| typedef sgm::Pattern_Interface::ConstraintVec | ConstraintVec |
| type of a Match_Constraint vector More... | |
| typedef std::set< size_t > | NodeSet |
| type of a node ID set More... | |
| typedef ggl::Graph | PatternGraph |
| type of the pattern graph More... | |
| typedef std::vector< size_t > | RingFragmentList |
| type of a ring fragment definition, i.e. a list of nodes More... | |
| enum | RingFragmentType { RF_aromaticHydrocarbon = 0, RF_heteroaromatic = 1, RF_nonaromatic = 2, RF_undefined = 3 } |
| different types of ring fragments to consider More... | |
| typedef std::vector< RingFragment > | RingFragVec |
| container for ring fragments More... | |
Public Member Functions | |
| MoleculeComponent () | |
| default construction More... | |
| MoleculeComponent (const MoleculeComponent &toCopy) | |
| MoleculeComponent & | operator= (const MoleculeComponent &toCopy) |
| ~MoleculeComponent () | |
| destruction More... | |
Data Fields | |
| NodeSet | compIDs |
| ConstraintVec | constraints |
| additional matching constraints More... | |
| std::string | description |
| description of the component to be matched More... | |
| double | freeEnergy |
| PatternGraph | pattern |
| the pattern to be matched for this component More... | |
| size_t | priority |
| RingFragVec | ringFragments |
| additional ring fragments information that has to be matched More... | |
Describes a molecule component that e.g. is used by ggl::chem::MoleculeDecomposition to assess thermodynamic properties of a molecule. It describes the molecule component pattern to be matched and the according properties.
Definition at line 25 of file MoleculeComponent.hh.
Definition at line 36 of file MoleculeComponent.hh.
| typedef std::set<size_t> ggl::chem::MoleculeComponent::NodeSet |
Definition at line 33 of file MoleculeComponent.hh.
Definition at line 30 of file MoleculeComponent.hh.
| typedef std::vector< size_t > ggl::chem::MoleculeComponent::RingFragmentList |
Definition at line 39 of file MoleculeComponent.hh.
| typedef std::vector< RingFragment > ggl::chem::MoleculeComponent::RingFragVec |
Definition at line 65 of file MoleculeComponent.hh.
| Enumerator | |
|---|---|
| RF_aromaticHydrocarbon | |
| RF_heteroaromatic | |
| RF_nonaromatic | |
| RF_undefined | |
Definition at line 42 of file MoleculeComponent.hh.
| ggl::chem::MoleculeComponent::MoleculeComponent | ( | ) |
| ggl::chem::MoleculeComponent::MoleculeComponent | ( | const MoleculeComponent & | toCopy | ) |
copy construction
| toCopy | the object to make this a copy of |
| ggl::chem::MoleculeComponent::~MoleculeComponent | ( | ) |
| MoleculeComponent& ggl::chem::MoleculeComponent::operator= | ( | const MoleculeComponent & | toCopy | ) |
assignment operator
| toCopy | the object to make this a copy of |
| NodeSet ggl::chem::MoleculeComponent::compIDs |
the set of node IDs from the pattern that are described by this component
Definition at line 80 of file MoleculeComponent.hh.
| ConstraintVec ggl::chem::MoleculeComponent::constraints |
Definition at line 82 of file MoleculeComponent.hh.
| std::string ggl::chem::MoleculeComponent::description |
Definition at line 69 of file MoleculeComponent.hh.
| double ggl::chem::MoleculeComponent::freeEnergy |
the free energy contribution of the component (used in ggl::chem::MoleculeDecomposition for energy calculations)
Definition at line 75 of file MoleculeComponent.hh.
| PatternGraph ggl::chem::MoleculeComponent::pattern |
Definition at line 77 of file MoleculeComponent.hh.
| size_t ggl::chem::MoleculeComponent::priority |
the priority of this component (used in ggl::chem::MoleculeDecomposition for an ordering)
Definition at line 72 of file MoleculeComponent.hh.
| RingFragVec ggl::chem::MoleculeComponent::ringFragments |
Definition at line 84 of file MoleculeComponent.hh.