17 #ifndef _EFFECTIVESOLVATIONPOTENTIAL_H_
18 #define _EFFECTIVESOLVATIONPOTENTIAL_H_
24 #include <Potential.h>
28 using namespace Victor::Biopool;
29 using namespace Victor::Energy;
30 using namespace Victor;
31 namespace Victor {
namespace Energy {
33 const double SOLVATION_CUTOFF_DISTANCE_EFFECTIVE = 10.0;
53 virtual long double calculateEnergy(
Spacer& sp);
54 virtual long double calculateEnergy(
Spacer& sp,
unsigned int index1,
66 double pCalcFracBuried(
unsigned int index,
Spacer& sp);
72 vector<double> solvCoeff;
86 inline bool EffectiveSolvationPotential::isPolar(
AminoAcid& aa) {
87 AminoAcidCode c =
static_cast<AminoAcidCode
> (aa.getCode());
102 #endif //_EFFECTIVESOLVATIONPOTENTIAL_H_
Implements a knowledge-based solvation with polar/hydrophobic information potential. A coefficient is used to normalize the propensity.
Definition: EffectiveSolvationPotential.h:42
Abstract class for the energy potential.
Definition: Potential.h:37
It mplements a simple amino acid.
Definition: AminoAcid.h:43
Implements a "Spacer" for a protein chain. Includes methods to obtain values from the atoms and its p...
Definition: Spacer.h:42