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 | |
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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.