Closed stefanoborini closed 7 years ago
These are meant to give more information and metadata on the equation. The variables correspond to the MODA template and aim at giving extra semantic knowledge on the equation defined and assist in giving meanning to them. Moreover, the collection of all variables in a CUDS indicate which variables should be expected and supported on the PARTICLES, MESH and LATTICE entities. Currently, they provide a way to query which variables are supprted by an equation (ME, PE, etc).
@ahashibon Ok so briefly said it's the information needed somewhere else for the lennard jones entity to make sense. Correct?
yes! and this information should be carried/provided by each entity (here LJ) itself!
Ok, I am getting conflicting information. Should be carried by the Lennard Jones object or should be carried somewhere else?
@stefano: The information itself is "stored" on the entity itself (in the VARIABLE entry), but will be utilised by wrappers or validators of CUDS! This is what I mean by "carried" the entity carry this information about itself as part of its own metadata.
@ahashibon How do you envision this concept to be converted into a python object?
now, for engine wrappers, simply that we can query this information on any entity hat has it. For visualisation wrappers for example would be able to use this information to prepare GUI, or to allocate space etc.
I assume that with "this information" you mean the list, not the actual value of position and potential energy. In other words, is the current object layout found in simphony/cuds/meta/lennard_jones_6_12.py what you would expect?
yes!
The meaning has been extracted and rendered in the file specs. Closing.
The
variables
entry is unclear in its use and purpose307 LENNARD_JONES_6_12: 308 parent: CUBA.PAIR_POTENTIAL 309 definition: A Lennard-Jones 6-12 Potential 310 models: [CUBA.ATOMISTIC] 311 variables: [CUBA.POSITION, CUBA.POTENTIAL_ENERGY] 312 CUBA.CUTOFF_DISTANCE: 313 default: 1.0 314 CUBA.ENERGY_WELL_DEPTH: 315 default: 1.0 316 CUBA.VAN_DER_WAALS_RADIUS: 317 default: 1.0