from pathlib import Path import numpy as np def plot_predicted_alignment_error( jobname: str, num_models: int, outs: dict, result_dir: Path, show: bool = False ): from matplotlib import pyplot as plt plt.figure(figsize=(3 * num_models, 2), dpi=100) for n, (model_name, value) in enumerate(outs.items()): plt.subplot(1, num_models, n + 1) plt.title(model_name) plt.imshow(value["pae"], label=model_name, cmap="bwr", vmin=0, vmax=30) plt.colorbar() plt.savefig(result_dir.joinpath(jobname + "_PAE.png")) if show: plt.show() plt.close() def plot_msa_v2(feature_dict, sort_lines=True, dpi=100): from matplotlib import pyplot as plt seq = feature_dict["msa"][0] if "asym_id" in feature_dict: Ls = [0] k = feature_dict["asym_id"][0] for i in feature_dict["asym_id"]: if i == k: Ls[-1] += 1 else: Ls.append(1) k = i else: Ls = [len(seq)] Ln = np.cumsum([0] + Ls) try: N = feature_dict["num_alignments"][0] except: N = feature_dict["num_alignments"] msa = feature_dict["msa"][:N] gap = msa != 21 qid = msa == seq gapid = np.stack([gap[:,Ln[i]:Ln[i+1]].max(-1) for i in range(len(Ls))],-1) lines = [] Nn = [] for g in np.unique(gapid, axis=0): i = np.where((gapid == g).all(axis=-1)) qid_ = qid[i] gap_ = gap[i] seqid = np.stack([qid_[:,Ln[i]:Ln[i+1]].mean(-1) for i in range(len(Ls))],-1).sum(-1) / (g.sum(-1) + 1e-8) non_gaps = gap_.astype(float) non_gaps[non_gaps == 0] = np.nan if sort_lines: lines_ = non_gaps[seqid.argsort()] * seqid[seqid.argsort(),None] else: lines_ = non_gaps[::-1] * seqid[::-1,None] Nn.append(len(lines_)) lines.append(lines_) Nn = np.cumsum(np.append(0,Nn)) lines = np.concatenate(lines,0) plt.figure(figsize=(8,5), dpi=dpi) plt.title("Sequence coverage") plt.imshow(lines, interpolation='nearest', aspect='auto', cmap="rainbow_r", vmin=0, vmax=1, origin='lower', extent=(0, lines.shape[1], 0, lines.shape[0])) for i in Ln[1:-1]: plt.plot([i,i],[0,lines.shape[0]],color="black") for j in Nn[1:-1]: plt.plot([0,lines.shape[1]],[j,j],color="black") plt.plot((np.isnan(lines) == False).sum(0), color='black') plt.xlim(0,lines.shape[1]) plt.ylim(0,lines.shape[0]) plt.colorbar(label="Sequence identity to query") plt.xlabel("Positions") plt.ylabel("Sequences") return plt def plot_msa(msa, query_sequence, seq_len_list, total_seq_len, dpi=100): from matplotlib import pyplot as plt # gather MSA info prev_pos = 0 msa_parts = [] Ln = np.cumsum(np.append(0, [len for len in seq_len_list])) for id, l in enumerate(seq_len_list): chain_seq = np.array(query_sequence[prev_pos : prev_pos + l]) chain_msa = np.array(msa[:, prev_pos : prev_pos + l]) seqid = np.array( [ np.count_nonzero(chain_seq == msa_line[prev_pos : prev_pos + l]) / len(chain_seq) for msa_line in msa ] ) non_gaps = (chain_msa != 21).astype(float) non_gaps[non_gaps == 0] = np.nan msa_parts.append((non_gaps[:] * seqid[:, None]).tolist()) prev_pos += l lines = [] lines_to_sort = [] prev_has_seq = [True] * len(seq_len_list) for line_num in range(len(msa_parts[0])): has_seq = [True] * len(seq_len_list) for id in range(len(seq_len_list)): if np.sum(~np.isnan(msa_parts[id][line_num])) == 0: has_seq[id] = False if has_seq == prev_has_seq: line = [] for id in range(len(seq_len_list)): line += msa_parts[id][line_num] lines_to_sort.append(np.array(line)) else: lines_to_sort = np.array(lines_to_sort) lines_to_sort = lines_to_sort[np.argsort(-np.nanmax(lines_to_sort, axis=1))] lines += lines_to_sort.tolist() lines_to_sort = [] line = [] for id in range(len(seq_len_list)): line += msa_parts[id][line_num] lines_to_sort.append(line) prev_has_seq = has_seq lines_to_sort = np.array(lines_to_sort) lines_to_sort = lines_to_sort[np.argsort(-np.nanmax(lines_to_sort, axis=1))] lines += lines_to_sort.tolist() # Nn = np.cumsum(np.append(0, Nn)) # lines = np.concatenate(lines, 1) xaxis_size = len(lines[0]) yaxis_size = len(lines) plt.figure(figsize=(8, 5), dpi=dpi) plt.title("Sequence coverage") plt.imshow( lines[::-1], interpolation="nearest", aspect="auto", cmap="rainbow_r", vmin=0, vmax=1, origin="lower", extent=(0, xaxis_size, 0, yaxis_size), ) for i in Ln[1:-1]: plt.plot([i, i], [0, yaxis_size], color="black") # for i in Ln_dash[1:-1]: # plt.plot([i, i], [0, lines.shape[0]], "--", color="black") # for j in Nn[1:-1]: # plt.plot([0, lines.shape[1]], [j, j], color="black") plt.plot((np.isnan(lines) == False).sum(0), color="black") plt.xlim(0, xaxis_size) plt.ylim(0, yaxis_size) plt.colorbar(label="Sequence identity to query") plt.xlabel("Positions") plt.ylabel("Sequences") return plt