17 #ifndef _POLARSOLVATIONPOTENTIAL_H_
18 #define _POLARSOLVATIONPOTENTIAL_H_
24 #include <Potential.h>
27 using namespace Victor::Biopool;
28 namespace Victor {
namespace Energy {
30 const double SOLVATION_CUTOFF_DISTANCE_POLAR = 7.0;
52 virtual long double calculateEnergy(
Spacer& sp) {
53 return calculateSolvation(sp);
55 virtual long double calculateEnergy(
Spacer& sp,
unsigned int index1,
59 return calculateSolvation(aa, sp);
61 long double calculateSolvation(
Spacer& sp);
63 unsigned int start = 0,
64 unsigned int end = 9999);
77 vector<vector<vector<int> > > sumPolar;
79 static unsigned int MAX_BINS;
80 static unsigned int BIN_POLAR;
81 static string SOLV_PARAM_FILE;
85 #endif //_POLARSOLVATIONPOTENTIAL_H_
Abstract class for the energy potential.
Definition: Potential.h:37
This class implements a knowledge-based solvation with polar/hydrophobic information potential...
Definition: PolarSolvationPotential.h:40
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