From 5c1cd39b324e60e0c36a78cd403cedfcb94ead4a Mon Sep 17 00:00:00 2001 From: Matteo Tiberti Date: Mon, 5 Jan 2026 13:18:10 +0100 Subject: [PATCH 1/3] changes so that all input combinations are supported --- bin/ddg2distribution | 8 ++------ bin/ddg2heatmap | 9 ++------- bin/ddg2histo | 5 +---- bin/ddg2logo | 8 ++------ bin/ddg2pca | 4 +--- 5 files changed, 8 insertions(+), 26 deletions(-) diff --git a/bin/ddg2distribution b/bin/ddg2distribution index f192eb5..30c6eda 100755 --- a/bin/ddg2distribution +++ b/bin/ddg2distribution @@ -339,12 +339,8 @@ if options.position_list is not None: res_ids_str = filter_reslist(res_ids_str, poslist) -if options.multimers: - fnames = ["_".join(r) for r in res_ids_str] - res_id_labels = [", ".join(r) for r in res_ids_str] -else: - fnames = res_ids_str - res_id_labels = res_ids_str +fnames = ["_".join(r) for r in res_ids_str] +res_id_labels = [", ".join(r) for r in res_ids_str] #Assign custom residue labels if options.labels: diff --git a/bin/ddg2heatmap b/bin/ddg2heatmap index e6a5ea5..6e82d79 100755 --- a/bin/ddg2heatmap +++ b/bin/ddg2heatmap @@ -173,13 +173,8 @@ if options.position_list is not None: res_ids_str = filter_reslist(res_ids_str, poslist) -if options.multimers: - fnames = ["_".join(r) for r in res_ids_str] - res_id_labels = [", ".join(r) for r in res_ids_str] -else: - fnames = res_ids_str - res_id_labels = res_ids_str - +fnames = ["_".join(r) for r in res_ids_str] +res_id_labels = [", ".join(r) for r in res_ids_str] #Assign custom residue labels if options.labels: diff --git a/bin/ddg2histo b/bin/ddg2histo index e4c4382..40c9786 100755 --- a/bin/ddg2histo +++ b/bin/ddg2histo @@ -171,10 +171,7 @@ stds = [] res_ids_str = get_residue_list(options.in_pdb, multimers=options.multimers) single_res_ids = get_residue_list(options.in_pdb, multimers=False) -if options.multimers: - fnames = ["_".join(r) for r in res_ids_str] -else: - fnames = res_ids_str +fnames = ["_".join(r) for r in res_ids_str] #Parse residue selection try: diff --git a/bin/ddg2logo b/bin/ddg2logo index 84e3e93..06d27c3 100755 --- a/bin/ddg2logo +++ b/bin/ddg2logo @@ -210,12 +210,8 @@ if options.position_list is not None: res_ids_str = filter_reslist(res_ids_str, poslist) -if options.multimers: - fnames = ["_".join(r) for r in res_ids_str] - res_id_labels = [", ".join(r) for r in res_ids_str] -else: - fnames = res_ids_str - res_id_labels = res_ids_str +fnames = ["_".join(r) for r in res_ids_str] +res_id_labels = [", ".join(r) for r in res_ids_str] # use custom labels if provided if options.labels: diff --git a/bin/ddg2pca b/bin/ddg2pca index dbc18b7..7ef1549 100644 --- a/bin/ddg2pca +++ b/bin/ddg2pca @@ -208,7 +208,6 @@ for i,r in enumerate(res_order): ### PDB parsing try: res_ids_str = get_residue_list(options.in_pdb, multimers=options.multimers) - except IOError: exit(1) @@ -217,7 +216,6 @@ if options.position_list is not None: log.info("Positions will be read from file") try: poslist = parse_poslist_file(options.position_list, res_ids_str) - except (IOError, TypeError): exit(1) @@ -242,7 +240,7 @@ else: ### Label parsing fnames = ["_".join(r) for r in res_ids_str] -res_id_labels = [" ".join(r) for r in res_ids_str] +res_id_labels = [", ".join(r) for r in res_ids_str] if options.labels: try: From 9172f8b4bc43188640caecf0b6ba413717673662 Mon Sep 17 00:00:00 2001 From: Matteo Tiberti Date: Mon, 5 Jan 2026 13:21:09 +0100 Subject: [PATCH 2/3] removing unrelated change --- bin/ddg2pca | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/bin/ddg2pca b/bin/ddg2pca index 7ef1549..5203fdd 100644 --- a/bin/ddg2pca +++ b/bin/ddg2pca @@ -240,7 +240,7 @@ else: ### Label parsing fnames = ["_".join(r) for r in res_ids_str] -res_id_labels = [", ".join(r) for r in res_ids_str] +res_id_labels = [" ".join(r) for r in res_ids_str] if options.labels: try: From 0cf9e14e8c3ca47f6af3a0ade099014fba94fa63 Mon Sep 17 00:00:00 2001 From: Matteo Tiberti Date: Mon, 5 Jan 2026 13:21:51 +0100 Subject: [PATCH 3/3] removing unrelated change --- bin/ddg2pca | 2 ++ 1 file changed, 2 insertions(+) diff --git a/bin/ddg2pca b/bin/ddg2pca index 5203fdd..dbc18b7 100644 --- a/bin/ddg2pca +++ b/bin/ddg2pca @@ -208,6 +208,7 @@ for i,r in enumerate(res_order): ### PDB parsing try: res_ids_str = get_residue_list(options.in_pdb, multimers=options.multimers) + except IOError: exit(1) @@ -216,6 +217,7 @@ if options.position_list is not None: log.info("Positions will be read from file") try: poslist = parse_poslist_file(options.position_list, res_ids_str) + except (IOError, TypeError): exit(1)