aimmd.coords.utils

aimmd.coords.utils#

This file is part of AIMMD.

AIMMD is free software: you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version.

AIMMD is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.

You should have received a copy of the GNU General Public License along with AIMMD. If not, see <https://www.gnu.org/licenses/>.

Functions

get_involved(idx[, ic_parms, sf_parms, ...])

For a given idx returns the type of collective variable (internal ('IC'), symmetry ('SF') or custom cv ('CustomCV')) for a CV built by concatenating IC, SF and custom CV in that order if present.