#include <packing_potential.hh>
Inherits EntityVisitor.
Public Types | |
| typedef MultiClassifier< float, int, int > | PackingEnergies |
Public Member Functions | |
| PackingPotential () | |
| void | SaveToFile (const String &filename) |
| Real | GetTotalEnergy (const mol::EntityView &view, const mol::EntityViewList &views) |
| int | GetEnergyCounts () |
| Real | GetPackingEnergy (AminoAcid aa, int count) const |
| const PackingPotentialOpts & | GetOptions () const |
| template<typename DS > | |
| void | Serialize (DS &ds) |
| virtual bool | VisitAtom (const mol::AtomHandle &atom) |
 Public Member Functions inherited from EntityVisitor | |
| virtual | ~EntityVisitor () |
| virtual void | OnEntry () |
| virtual void | OnExit () |
| virtual bool | VisitChain (const ChainHandle &c) |
| virtual bool | VisitResidue (const ResidueHandle &r) |
| virtual bool | VisitBond (const BondHandle &b) |
| virtual bool | VisitTorsion (const TorsionHandle &t) |
Static Public Member Functions | |
| static PackingPotentialPtr | Create (const PackingStatisticsPtr &stat, const PackingPotentialOpts &opts, bool calculate_average_energy_flag=0) |
| static PackingPotentialPtr | LoadFromFile (const String &filename) |
Detailed Description
packing (solvent accessibility) potential
Not thread safe
Definition at line 64 of file packing_potential.hh.
Member Typedef Documentation
| typedef MultiClassifier<float, int, int> PackingEnergies |
Definition at line 66 of file packing_potential.hh.
Constructor & Destructor Documentation
| PackingPotential | ( | ) |
Member Function Documentation
|
static |
create new solvation potential with the given solvation statistics and options If the flag ist set the average energy per is calculated and shown on stdout. May be used to correct compositional bias in scoring functions (e.g. Pro and Gly have on average lower torsion energies).
| int GetEnergyCounts | ( | ) |
|
inline |
Definition at line 97 of file packing_potential.hh.
Definition at line 92 of file packing_potential.hh.
| Real GetTotalEnergy | ( | const mol::EntityView & | view, |
| const mol::EntityViewList & | views | ||
| ) |
extract packing statistics of entity view.
See documentation for PackingStatistics::Extract()
|
static |
| void SaveToFile | ( | const String & | filename | ) |
| void Serialize | ( | DS & | ds | ) |
|
virtual |
Atom callback.
Reimplemented from EntityVisitor.
The documentation for this class was generated from the following file:
- stage/include/ost/qa/packing_potential.hh
