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.

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.

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

Public Member Functions