h5md / VMD-h5mdplugin

This plugin enables VMD to display data stored in h5 files that are structured according to the H5MD specifications (http://nongnu.org/h5md/)
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Plugin only reads timeindependent species dataset, mass dataset, charge dataset #24

Open jonaslandsgesell opened 7 years ago

jonaslandsgesell commented 7 years ago

timedependent datasets are ignored so far.

jonaslandsgesell commented 7 years ago

Since VMD itself has the limitation of not being able to deal with timedependent properties this is a won't fix issue:

Hi!

In principle, VMD is not really able to handle the case of time-dependent properties of the atoms.

Since when? What about the user defined coloring, with which you can set a value per atom per timestep.

what olaf means is that VMD currently has no mechanism to read per timestep per atom data other than positions and velocities through molfile plugins. to make use of the user field, you need to feed the data into VMD through some other means, e.g. by aliasing it into vx, vy, or vz and then copying those fields to a user field with a script (as possible with the LAMMPS plugin) or parse the trajectory file a second time from a tcl script and then copy the data directly into the user field, or write the time dependent data to a separate file and read that file from a tcl script and assign the data to one of the 4 user fields. olaf's plugin supports the second option by hooking part of the vtf molfile plugin into the Tcl interpreter, so you don't have to write a Tcl parser. axel. https://www-s.ks.uiuc.edu/Research/vmd/mailing_list/vmd-l/23259.html

jonaslandsgesell commented 7 years ago

In some simulation packages the datasets are written timedependent (although not needed). In such cases it would be a solution to issue a warning that these datasets were timedependent but only the first timestep was used to display those properties.