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gmx::analysismodules::anonymous_namespace{sasa.cpp} Namespace Reference

Classes

struct  t_conect
 Tracks information on two nearest neighbors of a single surface dot. More...
 
class  Sasa
 Implements gmx sas trajectory analysis module. More...
 
class  SasaModuleData
 Temporary memory for use within a single-frame calculation. More...
 

Functions

void add_rec (t_conect c[], int i, int j, real d2)
 Updates nearest neighbor information for a surface dot. More...
 
void do_conect (const char *fn, int n, rvec x[])
 Adds CONECT records for surface dots. More...
 
void connolly_plot (const char *fn, int ndots, const real dots[], rvec x[], t_atoms *atoms, t_symtab *symtab, int ePBC, const matrix box, gmx_bool bIncludeSolute)
 Plots the surface into a PDB file, optionally including the original atoms.
 
void computeAreas (const Selection &surfaceSel, const Selection &sel, const std::vector< real > &atomAreas, const std::vector< real > &dgsFactor, real *totalAreaOut, real *dgsolvOut, AnalysisDataHandle atomAreaHandle, AnalysisDataHandle resAreaHandle, std::vector< real > *resAreaWork)
 Helper method to compute the areas for a single selection. More...