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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, PPStretches transferredPolyProStretch, HBondDefinition transferredHbDef)
 Complex function that provides h-bond patterns search and returns string of one-letter secondary structure definitions.
 

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