Merge pull request #205 from andthum/feat/scripts/structure/densmap

New script to compute 2-dimensional density maps
andthum · Dec 1, 2023 · 91723ed · 91723ed
2 parents 55aec15 + 9b1cd0b
commit 91723ed
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Showing 5 changed files with 607 additions and 54 deletions.
diff --git a/.github/workflows/tests.yml b/.github/workflows/tests.yml
@@ -104,6 +104,7 @@ jobs:
           scripts/dynamics/plot_msd_layer*.py \
           scripts/gmx/*.py \
           scripts/other/*.py \
+          scripts/structure/densmap.py \
           scripts/structure/lig_change_at_pos_change_blocks.py \
           scripts/structure/subvolume_charge.py \
           scripts/structure/plot_gmx_densmap.py \

diff --git a/.vscode/settings.json b/.vscode/settings.json
@@ -31,6 +31,7 @@
         "MDTools",
         "Münster",
         "NBLOCKS",
+        "Otsu",
         "PLOS",
         "REAMDE",
         "RMSD",
@@ -71,6 +72,7 @@
         "basey",
         "biggl",
         "biggr",
+        "binarization",
         "bincount",
         "binwidth",
         "biomolecular",
@@ -97,6 +99,7 @@
         "cumsum",
         "currentmodule",
         "ddof",
+        "densmap",
         "docstring",
         "docstrings",
         "doctest",
@@ -198,6 +201,7 @@
         "npyio",
         "numpy",
         "offsetbox",
+        "opencv",
         "orcid",
         "outfiles",
         "overfitting",

diff --git a/docs/source/doc_pages/scripts/structure.rst b/docs/source/doc_pages/scripts/structure.rst
@@ -22,6 +22,7 @@ Scripts
     :nosignatures:
 
     contact_hist
+    densmap
     lig_change_at_pos_change_blocks
     lig_change_at_pos_change_blocks_hist
     rmsd_trj_trj