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lines changed Original file line number Diff line number Diff line change @@ -1391,6 +1391,20 @@ mod tests {
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}
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}
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+ #[ test]
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+ fn group_create_macro_membrane_cdl ( ) {
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+ let mut system = System :: from_file ( "test_files/lipids_cdl.gro" ) . unwrap ( ) ;
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+
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+ system. group_create ( "Membrane" , "@membrane" ) . unwrap ( ) ;
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+
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+ assert ! ( system. group_exists( "Membrane" ) ) ;
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+ assert_eq ! ( system. group_get_n_atoms( "Membrane" ) . unwrap( ) , 10 ) ;
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+
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+ for i in 5 ..=14 {
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+ assert ! ( system. group_isin( "Membrane" , i) . unwrap( ) ) ;
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+ }
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+ }
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+
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#[ test]
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fn group_create_macro_water ( ) {
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let mut system = System :: from_file ( "test_files/example.gro" ) . unwrap ( ) ;
Original file line number Diff line number Diff line change
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+ Some lipids
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+ 19
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+ 91GLU N 1 6.922 9.769 2.710 -1.1275 0.9916 -0.3234
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+ 91GLU HT1 2 6.896 9.839 2.783 0.4496 -0.3359 1.6217
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+ 91GLU HT2 3 6.847 9.697 2.717 1.1326 -1.3695 1.8055
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+ 254HSD N 4 8.989 7.897 4.156 -0.4872 -0.2891 0.0639
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+ 254HSD HN 5 9.052 7.919 4.231 0.6136 0.2378 -0.9856
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+ 273POPG H8R 6 9.233 7.062 3.760 -1.0711 0.6524 -1.6746
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+ 273POPG H8S 7 9.156 7.218 3.740 -1.7546 0.8697 2.6281
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+ 468POPE C36 8 7.245 4.640 4.326 0.3764 -0.4239 -0.1301
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+ 468POPE H6X 9 7.238 4.749 4.303 -0.1457 0.2098 2.6621
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+ 468POPE H6Y 10 7.139 4.616 4.351 0.7463 -1.4734 0.4694
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+ 468POPE C37 11 7.275 4.569 4.199 -0.9834 0.1166 -0.3320
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+ 468POPE H7X 12 7.242 4.463 4.203 -0.7496 0.0656 0.6113
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+ 999PVCL2 C3 13 6.161 3.649 5.655 0.5465 0.0085 -0.2735
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+ 999PVCL2 HG31 14 6.219 3.574 5.598 1.1382 -0.0297 0.3582
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+ 999PVCL2 HG32 15 6.119 3.590 5.739 1.8662 -0.2091 0.2686
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+ 1421SOD SOD 16 15.185 15.449 5.172 -0.5434 0.4421 0.4209
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+ 1516CLA CLA 17 11.419 16.319 0.906 -0.0201 0.4162 0.1013
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+ 1578TIP3 H1 18 11.748 5.034 0.595 1.0741 0.1692 1.3002
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+ 1578TIP3 H2 19 11.890 5.033 0.542 0.7238 -1.8443 0.3331
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+ 16.47191 16.47191 7.48299
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