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[UPDATE](tests): Update test reference data
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@PauAndrio
PauAndrio committed Oct 16, 2024
1 parent a008145 commit 094c1e8
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44 changes: 3 additions & 41 deletions biobb_chemistry/test/reference/acpype/ref_acpype.ac.frcmod
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Original file line number Diff line number Diff line change
Expand Up @@ -6,52 +6,14 @@ BOND
ANGLE

DIHE
ca-ca-nh-c6 1 0.753 180.000 2.000 same as ca-ca-nh-c3, penalty score= 0.0
c6-c6-nh-ca 6 0.000 0.000 2.000 same as X -c3-nh-X , penalty score= 0.0
h1-c6-nh-ca 1 0.332 0.000 2.000 same as h1-c3-nh-ca, penalty score= 0.0
c6-c6-c6-nh 1 0.210 0.000 3.000 same as c3-c3-c3-nh, penalty score= 0.0
hc-c6-c6-nh 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0
c6-c6-nh-c6 6 0.000 0.000 2.000 same as X -c3-nh-X , penalty score= 0.0
h1-c6-nh-c6 6 0.000 0.000 2.000 same as X -c3-nh-X , penalty score= 0.0
c6-c6-c6-c6 1 0.520 0.000 3.000 same as c3-c3-c3-c3, penalty score= 0.0
c -c6-c6-c6 1 0.000 0.000 -3.000 same as c -c3-c3-c3
c -c6-c6-c6 1 0.040 0.000 -2.000 same as c -c3-c3-c3
c -c6-c6-c6 1 0.460 180.000 1.000 same as c -c3-c3-c3, penalty score= 0.0
c6-c6-c6-hc 1 0.130 0.000 3.000 same as c3-c3-c3-hc, penalty score= 0.0
n -c -c6-c6 1 0.000 180.000 -4.000 same as n -c -c3-c3
n -c -c6-c6 1 0.710 180.000 2.000 same as n -c -c3-c3, penalty score= 0.0
c6-c6-c6-h1 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0
c6-c -n -c6 1 1.410 180.000 -2.000 same as c3-c -n -c3
c6-c -n -c6 1 2.930 0.000 -1.000 same as c3-c -n -c3
c6-c -n -c6 1 0.500 0.000 3.000 same as c3-c -n -c3, penalty score= 0.0
c6-c6-n -c 1 0.650 180.000 -4.000 same as c3-c3-n -c
c6-c6-n -c 1 0.030 180.000 -3.000 same as c3-c3-n -c
c6-c6-n -c 1 2.260 0.000 1.000 same as c3-c3-n -c , penalty score= 0.0
h1-c6-n -c 1 0.000 180.000 2.000 same as h1-c3-n -c , penalty score= 0.0
n -c6-c6-n3 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0
h1-c6-c6-n 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0
c6-c6-n -c6 6 0.000 0.000 2.000 same as X -c3-n -X , penalty score= 0.0
h1-c6-n -c6 6 0.000 0.000 2.000 same as X -c3-n -X , penalty score= 0.0
c6-c6-n3-c6 1 0.730 0.000 3.000 same as c3-c3-n3-c3, penalty score= 0.0
c6-c6-n3-sy 6 1.800 0.000 3.000 same as X -c3-n3-X , penalty score= 0.0
h1-c6-c6-n3 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0
h1-c6-c6-hc 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0
c -c6-c6-hc 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0
hc-c6-c6-hc 1 0.120 0.000 3.000 same as hc-c3-c3-hc, penalty score= 0.0
o -c -c6-hc 1 4.030 0.000 -1.000 same as o -c -c3-hc
o -c -c6-hc 1 3.660 180.000 2.000 same as o -c -c3-hc, penalty score= 0.0
n -c -c6-hc 6 0.000 180.000 2.000 same as X -c -c3-X , penalty score= 0.0
h1-c6-c6-h1 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0
h1-c6-n3-c6 1 0.225 0.000 3.000 same as h1-c3-n3-c3, penalty score= 0.0
h1-c6-n3-sy 6 1.800 0.000 3.000 same as X -c3-n3-X , penalty score= 0.0

IMPROPER
ca-h4-ca-nb 1.1 180.0 2.0 Same as X -X -ca-ha, penalty score= 44.3 (use general term))
ca-ca-ca-ha 1.1 180.0 2.0 Using general improper torsional angle X- X-ca-ha, penalty score= 6.0)
ca-ca-ca-nh 1.1 180.0 2.0 Using the default value
c6-c6-nh-ca 1.1 180.0 2.0 Using the default value
c6-n -c -o 10.5 180.0 2.0 Using general improper torsional angle X- X- c- o, penalty score= 6.0)
c -c6-n -c6 1.1 180.0 2.0 Using the default value
c3-c3-nh-ca 1.1 180.0 2.0 Using the default value
c3-n -c -o 10.5 180.0 2.0 Using general improper torsional angle X- X- c- o, penalty score= 6.0)
c -c3-n -c3 1.1 180.0 2.0 Using general improper torsional angle X-c3- n-c3, penalty score= 3.0)
ca-ca-ca-sy 1.1 180.0 2.0 Using the default value
ca-ca-ca-ca 1.1 180.0 2.0 Using the default value

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