From 4bf05a3d290f92a3865a202dca2142375288ffe8 Mon Sep 17 00:00:00 2001 From: CalCraven Date: Sun, 8 Oct 2023 21:17:02 -0500 Subject: [PATCH] remove pdb and mol2 from precommit modifications --- .pre-commit-config.yaml | 4 +-- .../input/starting_coords/CT_CT_C_3_OH.pdb | 26 +++++++++---------- 2 files changed, 15 insertions(+), 15 deletions(-) diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 10e133e..fb879a9 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -14,7 +14,7 @@ repos: - id: check-yaml - id: end-of-file-fixer - id: trailing-whitespace - exclude: '^docs/|setup.cfg|\.txt$|\.log$|\.xyz$' + exclude: '^docs/|setup.cfg|\.txt$|\.log$|\.xyz$|\.pdb$|\.mol2$' - repo: https://github.com/psf/black rev: 23.9.1 hooks: @@ -27,5 +27,5 @@ repos: hooks: - id: isort name: isort (python) - exclude: '^docs/|setup.cfg|\.txt$|\.log$|\.xyz$' + exclude: '^docs/|setup.cfg|\.txt$|\.log$|\.xyz$|\.pdb$|\.mol2$' args: [--profile=black, --line-length=80] diff --git a/mosdef_dihedral_fit/utils/files/gaussian_style_output_files/CT_CT_C_OH/input/starting_coords/CT_CT_C_3_OH.pdb b/mosdef_dihedral_fit/utils/files/gaussian_style_output_files/CT_CT_C_OH/input/starting_coords/CT_CT_C_3_OH.pdb index 4ae61ef..402cbc9 100644 --- a/mosdef_dihedral_fit/utils/files/gaussian_style_output_files/CT_CT_C_OH/input/starting_coords/CT_CT_C_3_OH.pdb +++ b/mosdef_dihedral_fit/utils/files/gaussian_style_output_files/CT_CT_C_OH/input/starting_coords/CT_CT_C_3_OH.pdb @@ -1,13 +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 +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