Script to create pure fusion materials that user defines enrichment for #22
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This looks good @FusionSandwich - I've made a few suggestions to make it more concise and readable.
Given all the formatting changes... it might be good to have some kind of CI test that makes sure we don't change the definition of each material in a meaningful way (first item in #18)
| mat = Material(nucvec, density = density, metadata = {'citation' : citation}) | ||
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| def enrich( | ||
| nucvec: Dict[int, float], old_key: int, new_values: Dict[int, float] |
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If I understand the data structure properly (more info in the docstring would help), then old_key is always an element ID and not an isotope/nuclide ID - is that right?
- let's choose a variable name that makes this clear - as well as better docstring
- What happens if
nucvecis defined in terms of nuclides/isotopes already?
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Yes old_key is an element string. If nucvec is defined in terms of nuclides/isotopes the enrichment function won't work and it'll make the materials the same as if the dictionary didn't include mass_enrichment. In a future PR I plan on including logging to alert the user when this happens.
| if old_key in nucvec: | ||
| fract = nucvec.pop(old_key) | ||
| for key, value in new_values.items(): | ||
| nucvec[key] = value * fract | ||
| else: | ||
| found_key = None | ||
| for key in list(nucvec.keys()): | ||
| if nucname.id(old_key) == nucname.id(key): | ||
| found_key = key | ||
| break | ||
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| if found_key is not None: | ||
| fract = nucvec.pop(found_key) | ||
| for new_key, value in new_values.items(): | ||
| nucvec[new_key] = value * fract # check if percent works also |
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Thinking of a way to streamline so the key search is separate from the substitution so that each only needs to happen once:
nucvec_id_map = { nucname.id(key) : key for key in nucvec.keys() }
old_key_id = nucname.id(old_key)
if old_key_id in nucvec_id_map.keys():
nucvec_key = nucvec_id_map[old_key_id]
fract = nuvec.pop(nucvec_key)
for nuclide, enrich_frac in new_values.items():
nucvec[nuclide] = value * fract
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That is a better method, fixed one part of it here. I tested it in the test file and it gives the same output.
nucvec_id_map = { nucname.id(key) : key for key in nucvec.keys() }
old_key_id = nucname.id(old_key)
if old_key_id in nucvec_id_map.keys():
nucvec_key = nucvec_id_map[old_key_id]
fract = nuvec.pop(nucvec_key)
for nuclide, enrich_frac in new_values.items():
nucvec[nuclide] = enrich_frac * fract
`
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old_key_id = nucname.id(old_key)
for key in list(nucvec.keys()):
if nucname.id(key) == old_key_id:
fract = nucvec.pop(key)
for nuclide, enrich_frac in new_values.items():
nucvec[nuclide] = enrich_frac * fract
`
Let me know if this looks better.
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This last version has an extra loop that seems unnecessary, but maybe I'm missing something about how this works. Isn't old_key necessarily an element and therefore can only appear once in nucvec?
Co-authored-by: Paul Wilson <paul.wilson@wisc.edu>
Co-authored-by: Paul Wilson <paul.wilson@wisc.edu>
Co-authored-by: Paul Wilson <paul.wilson@wisc.edu>
Co-authored-by: Paul Wilson <paul.wilson@wisc.edu>
This version of the createPurematlib.py incorporates new functions. mat_data is the same to demonstrate that its output matches exactly with main/createPurematlib.py. Another branch will contain a folder with test material libraries to help validate the new functions.
closes #19