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gmx::analysismodules::anonymous_namespace{dssp.cpp}::ResInfo Struct Reference
+ Collaboration diagram for gmx::analysismodules::anonymous_namespace{dssp.cpp}::ResInfo:

Description

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.
 
bool hasIndex (BackboneAtomTypes atomTypeName) const
 Function that returns atom's status based on specific atom type. Used to minimize misinterpretation of data.
 
void setIndex (BackboneAtomTypes atomTypeName, std::size_t index)
 Function that sets atom's index and status 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.
 
std::bitset< static_cast
< size_t >
BackboneAtomTypes::Count)> 
backboneIndicesStatus_ { 0x0 }
 Bitset of atoms' status. Used to minimize misinterpretation of data.
 
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.
 
ResInfoprevResi_ = nullptr
 Pointer to previous residue in list.
 
ResInfonextResi_ = 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.
 

The documentation for this struct was generated from the following file: