Gromacs
2023
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Structure of residues' information that can operate with atoms' indices.
Public Member Functions | |
std::size_t | getIndex (BackboneAtomTypes atomTypeName) const |
Function that returns atom's index based on specific atom type. | |
Public Attributes | |
gmx::EnumerationArray < BackboneAtomTypes, size_t > | backboneIndices_ = { 0, 0, 0, 0, 0 } |
Size_t array of atoms' indices corresponding to backbone atom types. | |
t_resinfo * | info_ = nullptr |
Pointer to t_resinfo which contains full information about this specific residue. | |
t_resinfo * | donor_ [sc_maxDonorsPerResidue] = { nullptr, nullptr } |
Pointer to t_resinfo which contains full information about this residue's h-bond donors. | |
t_resinfo * | acceptor_ [sc_maxDonorsPerResidue] = { nullptr, nullptr } |
Pointer to t_resinfo which contains full information about this residue's h-bond acceptors. | |
ResInfo * | prevResi_ = nullptr |
Pointer to previous residue in list. | |
ResInfo * | nextResi_ = nullptr |
Pointer to next residue in list. | |
float | donorEnergy_ [sc_maxDonorsPerResidue] = { 0, 0 } |
Float value of h-bond energy with this residue's donors. | |
float | acceptorEnergy_ [sc_maxDonorsPerResidue] = { 0, 0 } |
Float value of h-bond energy with this residue's accpetors. | |
bool | isProline_ = false |
Bool value that defines either this residue is proline (PRO) or not. | |
Static Public Attributes | |
static constexpr std::size_t | sc_maxDonorsPerResidue = 2 |
Constant value that defines maximum amount of donors and acceptors per residue. | |