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OpenStructure
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#include <solis_torsion_potential.hh>
Public Types | |
| typedef MultiClassifier< float, int, int, int, Real, Real > | TorsionEnergies |
Public Member Functions | |
| Real | GetTotalEnergy (mol::EntityHandle entity) |
| Real | GetTotalEnergy (mol::EntityView view) |
| int | GetEnergyCounts () const |
| void | SaveToFile (const String &path) |
| template<typename DS > | |
| void | Serialize (DS &ds) |
Static Public Member Functions | |
| static TorsionPotentialSolisPtr | Create (TorsionStatisticsSolisPtr statistics, const TorsionPotentialOptsSolis &opts) |
| static TorsionPotentialSolisPtr | LoadFromFile (const String &path) |
Torsion potential.
The torsion potential class is parametrisable by TorsionPotentialOptsSolis.
This implementation of the torsion angle potential combines 1 torsion angle pair with up to 3 residues in analogy to the potential described by: Armando D. Solis, S. Rackovsky Optimally informative backbone structural propensities in proteins Proteins, 2002 The ordinary trosion angle potential (1 angle-pair, 1 residue) is covered as well.
Definition at line 74 of file solis_torsion_potential.hh.
| typedef MultiClassifier<float, int, int, int, Real, Real> TorsionEnergies |
Meaning of parameters: AA before AA center AA after, phi torsion angle, psi torsion angle
Definition at line 107 of file solis_torsion_potential.hh.
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create new torsion potential with the given torsion statistics and options
| int GetEnergyCounts | ( | ) | const |
retrieve total number of energy local (i.e. valid residues)
| Real GetTotalEnergy | ( | mol::EntityHandle | entity | ) |
Calculate energy for entity.
| Real GetTotalEnergy | ( | mol::EntityView | view | ) |
Calculate energy for entity view. Only residues in the view are considered.
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static |
Load potential from file.
| void SaveToFile | ( | const String & | path | ) |
save torsion potential
The output is in a non-portable binary form.
| void Serialize | ( | DS & | ds | ) |
1.8.1.1