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add missing coefficiencts to data file. no more need to set afterwards

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Axel Kohlmeyer
2021-02-24 20:42:25 -05:00
parent 785e1ca9f5
commit a0a865643e
2 changed files with 13 additions and 2 deletions
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13
unittest/force-styles/tests/data.fourmol
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@ -46,6 +46,19 @@ Angle Coeffs # zero
3 120 3 120
4 108.5 4 108.5
Dihedral Coeffs # zero
1
2
3
4
5
Improper Coeffs # zero
1
2
Atoms # full Atoms # full
10 2 1 7.0000000000000007e-02 2.0185283555536988e+00 -1.4283966846517357e+00 -9.6733527271133024e-01 0 0 0 10 2 1 7.0000000000000007e-02 2.0185283555536988e+00 -1.4283966846517357e+00 -9.6733527271133024e-01 0 0 0

2
unittest/force-styles/tests/in.fourmol
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@ -28,5 +28,3 @@ dihedral_style ${dihedral_style}
improper_style ${improper_style} improper_style ${improper_style}
read_data ${data_file} read_data ${data_file}
if "${dihedral_style} == zero" then "dihedral_coeff *"
if "${improper_style} == zero" then "improper_coeff *"