From e833e4b915e29630a63e132e30571eff135a78fa Mon Sep 17 00:00:00 2001 From: Co Quach Date: Sun, 18 Aug 2024 22:34:21 -0500 Subject: [PATCH] add test mol2 files --- .../with_errors/CT_CT_C_3_OH_with_errors.mol2 | 36 +++++++++++++++++++ .../with_errors/CT_CT_C_3_OH_with_errors.pdb | 13 +++++++ 2 files changed, 49 insertions(+) create mode 100755 mosdef_dihedral_fit/tests/files/with_errors/CT_CT_C_3_OH_with_errors.mol2 create mode 100644 mosdef_dihedral_fit/tests/files/with_errors/CT_CT_C_3_OH_with_errors.pdb diff --git a/mosdef_dihedral_fit/tests/files/with_errors/CT_CT_C_3_OH_with_errors.mol2 b/mosdef_dihedral_fit/tests/files/with_errors/CT_CT_C_3_OH_with_errors.mol2 new file mode 100755 index 0000000..f8675c9 --- /dev/null +++ b/mosdef_dihedral_fit/tests/files/with_errors/CT_CT_C_3_OH_with_errors.mol2 @@ -0,0 +1,36 @@ +@MOLECULE +TMP + 11 10 1 0 0 +SMALL +NO_CHARGES +**** +Energy = 0 + +@ATOM + 1 C1 0.0000 0.0000 0.0000 + 2 C2 -1.5000 0.0000 0.0000 + 3 C3 -2.2000 1.2124 0.0000 + 4 O1 0.7000 -1.2124 -0.0000 + 5 O2 0.7710 1.1685 0.0000 + 6 H1 -1.8131 1.7905 0.7126 + 7 H2 -1.9666 1.7544 -0.8134 + 8 H3 -1.8198 -0.4847 -0.8141 + 9 H4 -1.8198 -0.4847 0.8141 + 10 H5 -3.1971 1.2516 0.0959 + 11 H6 1.6816 -1.0216 -0.0000 +@BOND + 1 1 2 1 + 2 1 4 1 + 3 1 5 2 + 4 2 3 1 + 5 2 8 1 + 6 2 9 1 + 7 3 6 1 + 8 3 7 1 + 9 3 10 1 + 10 4 11 1 + +@SUBSTRUCTURE +1 **** 1 TEMP 0 **** **** 0 ROOT + +#generated by VMD diff --git a/mosdef_dihedral_fit/tests/files/with_errors/CT_CT_C_3_OH_with_errors.pdb b/mosdef_dihedral_fit/tests/files/with_errors/CT_CT_C_3_OH_with_errors.pdb new file mode 100644 index 0000000..402cbc9 --- /dev/null +++ b/mosdef_dihedral_fit/tests/files/with_errors/CT_CT_C_3_OH_with_errors.pdb @@ -0,0 +1,13 @@ +CRYST1 9.879 8.003 6.628 90.00 90.00 90.00 P 1 +HETATM 1 C1 RES 1 0.000 0.000 0.000 0.00 0.00 C +HETATM 2 C2 RES 1 -1.500 0.000 0.000 0.00 0.00 C +HETATM 3 C3 RES 1 -2.200 1.212 0.000 0.00 0.00 C +HETATM 4 O1 RES 1 0.700 -1.212 -0.000 0.00 0.00 O +HETATM 5 O2 RES 1 0.771 1.169 0.000 0.00 0.00 O +HETATM 6 H1 RES 1 -1.813 1.790 0.713 0.00 0.00 H +HETATM 7 H2 RES 1 -1.967 1.754 -0.813 0.00 0.00 H +HETATM 8 H3 RES 1 -1.820 -0.485 -0.814 0.00 0.00 H +HETATM 9 H4 RES 1 -1.820 -0.485 0.814 0.00 0.00 H +HETATM 10 H5 RES 1 -3.197 1.252 0.096 0.00 0.00 H +HETATM 11 H6 RES 1 1.682 -1.022 -0.000 0.00 0.00 H +END