|
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, PbcType pbcType, 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...
|
|