18 #ifndef _RAPDFPOTENTIAL_H_
19 #define _RAPDFPOTENTIAL_H_
22 #include <Potential.h>
25 const unsigned int MAX_BINS = 18;
26 const unsigned int MAX_TYPES = 168;
28 namespace Victor {
namespace Energy {
68 double prob[MAX_BINS][MAX_TYPES][MAX_TYPES];
89 if ((d >= 20.0) || (at1.
getType() ==
"OXT") || (at2.
getType() ==
"OXT")
90 || ((at1.
getType() ==
"CB") && (aaType ==
"GLY"))
91 || ((at2.
getType() ==
"CB") && (aaType2 ==
"GLY")))
93 string tmp1 = threeLetter2OneLetter(aaType) + at1.
getType();
94 string tmp2 = threeLetter2OneLetter(aaType2) + at2.
getType();
98 if (dist + grp1 + grp2 < 999)
99 return prob[dist][grp1][grp2];
105 #endif //_RAPDFPOTENTIAL_H_
RapdfPotential()
Definition: RapdfPotential.cc:37
double distance(Atom &other)
Definition: Atom.cc:66
virtual string getType() const
Definition: SimpleBond.h:114
unsigned int pGetGroupBin(const char *group_name)
Definition: RapdfPotential.cc:187
unsigned int pGetDistanceBinOne(double distance)
Definition: RapdfPotential.cc:154
Distance-dependent residue-specific all-atom probability discriminatory function. ...
Definition: RapdfPotential.h:39
Abstract class for the energy potential.
Definition: Potential.h:37
Implements a simple atom type.
Definition: Atom.h:39
virtual long double calculateEnergy(Spacer &sp)
Definition: RapdfPotential.cc:67
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