The definition of the scan amplitude is kind of confusing at the moment as described in #336 (comment)
Basically, instead of specifying the number of steps, specify the amplitude in Ångströms.
Some of the other parameters have kind of confusing names as well:
- The
pixPerAngstrome could be renamed to something like ff_grid_density to be more descriptive. Maybe it would make even more sense to specify the grid step instead and have something like ff_grid_step.
- The
rho and rho_delta parameters for the tip densities behave differently depending on which force field model is used. We could instead have something like tip_density_es and tip_density_fdbm to clearly indicate what they are used for.
The definition of the scan amplitude is kind of confusing at the moment as described in #336 (comment)
Basically, instead of specifying the number of steps, specify the amplitude in Ångströms.
Some of the other parameters have kind of confusing names as well:
pixPerAngstromecould be renamed to something likeff_grid_densityto be more descriptive. Maybe it would make even more sense to specify the grid step instead and have something likeff_grid_step.rhoandrho_deltaparameters for the tip densities behave differently depending on which force field model is used. We could instead have something liketip_density_esandtip_density_fdbmto clearly indicate what they are used for.