MetaDLogger unable to store CV if CV is out of the grid

[yzjin]

Currently, the MetaDLogger is unable to store the CV, if the CV is out of the grid. The reason is that the recorded CV does not depend on the state.xi, but coming from the state.centers of the Metadynamics (source).

For the state.centers, when the Metadynamics object decides that the CV is out of the grid in the predicate, the function _deposit_gaussian() will return identity (source), which is exactly the last CV location before the CV gets out of the grid. While this behavior genuinely reflects the location of the Gaussian being deposited, the raw CV is lost in the record.

Suppose we would like to know the raw CV, what will be the best way to achieve this?

• Add another field in the MetaDLogger to hold the raw state.xi in its output.
• Use another logger at the mean time