A small suggestion for driver module

[D Y]

Dear developers,

  I am trying to measure distance between two atoms, the length unit has been defined in plumed input file, using UNITS length=A. But when i run driver command without definitely using --length-unit=A key word, the output distance data are not in A unit, while using --length-unit=A the data comes normally. so i guess driver may not directly use the difined UNITS in the input file, and i suggest the defined units in input file should be taken  in priority by driver.

Best regards,

DY

[Giovanni Bussi]

Hi!

The current logic is:

- in the plumed input file, you specify the units that will be used in output.

- in the driver command line, you specify which is the trajectory to be read and in which units it is stored (if it applies)

I think that if we allow the user to modify from the driver command line the behavior of the plumed output, this will imply that a plumed file used for on-the-fly biasing will not be compatible with driver and viceversa, so I think that the current implementation should be less error prone.

What do you think?

Giovanni

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[D Y]

Dear Giovanni,

  Thank you very much! I think it's my mistake to misread the right function of --lenght-units keyword, and i take it as the same meaning  as UNITS LENGTH=A keyword in plumed input file, that is, control the the unit format of output data. so i think it's may be good to explain these two functions more explicitly in the driver manual. The UNITS in plumed input control the output format, while the --length-units specify the length unit of the trajectory to be read.

Best regards,

DY