gmx::analysismodules::anonymous_namespace{dssp.cpp}::SecondaryStructures Class Reference

Description

Class that provides search of specific h-bond patterns within residues.

Public Member Functions
void	analyseTopology (const TopologyInformation &top, const Selection &sel, const HydrogenMode &transferredHMode, bool clearStructure)
	Function that parses topology to construct vector containing information about the residues.
bool	topologyIsIncorrect () const
	Function that checks if topologyVector_ is empty. Used after parsing topology data. If it is empty after running analyseTopology(), then some error has occurred.
std::string	performPatternSearch (const t_trxframe &fr, const t_pbc *pbc, bool transferredNbsMode, real transferredCutoff, bool transferredPiHelicesPreference, bool transferredSearchPolyPro, PPStretches transferredPolyProStretch, HBondDefinition transferredHbDef)
	Complex function that provides h-bond patterns search and returns string of one-letter secondary structure definitions.

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

• src/gromacs/trajectoryanalysis/modules/dssp.cpp