Multiwfn forum

seongbin

Member

Registered: 2025-02-05

Posts: 3

Standardizing the Scale of 2D Maps

Dear Tian,

Hi!

To compare and analyze the ELF maps of approximately 50 drug molecules, I am attempting to generate image maps by defining a single plane (XY plane) and adjusting the Z-axis values.

While the mapping works correctly for an individual molecule, when generating 2D maps, the mapping is determined based on the origin and end coordinates of the X and Y axes. As a result, the scale and size of the generated maps vary across different molecules, making direct comparison difficult.

(For example, even the same hydrogen atom appears at different sizes in ELF maps of different molecules.)

Therefore, I would like to know how to generate consistently sized images across different image maps, such as by fixing the scale of the generated images.

Thank you.

Last edited by seongbin (2025-02-06 10:20:09)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 2,011

Website

Re: Standardizing the Scale of 2D Maps

Please check Section 3.5.2 of Multiwfn manual, which clarified the different modes of defining plotting plane. You may use the same origin and translation vectors and number of grids.