test_standardise_1

Hi Maria,

I've just gone through and fixed this test locally, it relies on gemmi code and it looks like the atom ordering has changed (see c at pos 3 where it was previous pos 7). This shouldn't impact how the program works so I'd just ignore it for now and it will get into a future SIMBAD update.

Best wishes,

Adam

Wrote to Adam 09/01/2023

Hi Adam,

test_standardise_1 failed as well

reference_data = [
"CRYST1 64.820 78.560 39.050 90.00 90.00 90.00 P 21 21 21 \n",
"ATOM 1 N ASP A 1 45.029 12.905 8.790 1.00 20.30 N \n",
"ATOM 2 CA ASP A 1 45.094 12.556 7.371 1.00 20.54 C \n",
"ATOM 3 CB ASP A 1 44.395 13.636 6.493 1.00 25.79 C \n",
"ATOM 4 CG ASP A 1 43.026 14.022 7.007 1.00 37.35 C \n",
"ATOM 5 OD1 ASP A 1 42.364 13.133 7.618 1.00 46.11 O \n",
"ATOM 6 OD2 ASP A 1 42.616 15.195 6.812 1.00 52.03 O \n",
"ATOM 7 C ASP A 1 46.579 12.457 6.999 1.00 18.38 C \n",
"ATOM 8 O ASP A 1 47.443 13.026 7.624 1.00 23.12 O \n",
"ATOM 9 N VAL A 2 46.822 11.665 5.980 1.00 20.00 N \n",
]

Actual data :
test_standardise_1 CRYST1 64.820 78.560 39.050 90.00 90.00 90.00 P 21 21 21 0

ATOM 1 N ASP A 1 45.025 12.898 8.789 1.00 20.71 N

ATOM 2 CA ASP A 1 45.101 12.554 7.385 1.00 21.13 C

ATOM 3 C ASP A 1 46.569 12.441 6.994 1.00 18.35 C

ATOM 4 O ASP A 1 47.443 13.016 7.624 1.00 23.34 O

ATOM 5 CB ASP A 1 44.385 13.622 6.515 1.00 27.06 C

ATOM 6 CG ASP A 1 42.911 13.800 6.841 1.00 40.10 C

ATOM 7 OD1 ASP A 1 42.374 12.978 7.610 1.00 48.03 O

ATOM 8 OD2 ASP A 1 42.292 14.768 6.325 1.00 52.96 O

ATOM 9 N VAL A 2 46.810 11.649 5.958 1.00 20.56 N