Model buffer and data that may be stored in it

OpenKIM
1

Hello!

[I'm resending this mail, the first one didn't show up in the Google Groups web interface.]

I have a question regarding what the model (driver) may store in the model buffer.

1) Can we store the output of KIM_API_get_compute() and assume it to be constant (I assume no)?

2) Can we store the output of KIM_API_get_NBC_method() and KIM_API_get_neigh_mode() in the model buffer (this seems reasonable to me)?

This is not entirely clear to me from the documentation.

Thanks in advance,

Tobias Brink

2

Hello!

[I'm resending this mail, the first one didn't show up in the Google Groups web interface.]

I have a question regarding what the model (driver) may store in the model buffer.

1) Can we store the output of KIM_API_get_compute() and assume it to be constant (I assume no)?

Correct. These values can change on each call to KIM_API_compute().

2) Can we store the output of KIM_API_get_NBC_method() and KIM_API_get_neigh_mode() in the model buffer (this seems reasonable to me)?

This is not entirely clear to me from the documentation.

Yes. These are constant for a given KIM API object.

Additional things that are constant include the output of:

   KIM_API_get_model_index_shift()
   KIM_API_get_NBC_method()
   KIM_API_get_neigh_mode()
   KIM_API_get_index() and KIM_API_getm_index()
   KIM_API_get_model_partcl_typs()
   KIM_API_is_half_neighbors()
   KIM_API_get_params()
   KIM_API_get_free_params()
   KIM_API_get_fixed_params()
   KIM_API_get_model_kim_str()
   KIM_API_get_unit_handling()
   KIM_API_get_unit_length()
   KIM_API_get_unit_energy()
   KIM_API_get_unit_charge()
   KIM_API_get_unit_temperature()
   KIM_API_get_unit_time()

Cheers,

Ryan