def test_try_parameters(self): ref_box=self.ref_proj.get_bounding_square(margin=30) ref_img, _=self.ref_proj.rasterize(70, bounding_square=ref_box, rotate=45) scale=ref_box[1]-ref_box[0] distance, img, params = fph.try_parameters(ref_img, scale, self.cg, rotations=[0, 30, 60, 90, 180, 270 ], proj_directions=[list(fph.to_polar([1,1.1,1.2]))[1:]]) self.assertLessEqual(distance, 2) self.assertLessEqual(abs(params[1]-45), 5) nptest.assert_allclose(params[0], list(fph.to_polar([1,1.1,1.2]))[1:], atol=5)
def test_try_parameters(self): ref_box=self.ref_proj.get_bounding_square(margin=30) ref_img, _=self.ref_proj.rasterize(70, bounding_square=ref_box, rotate=45) scale=ref_box[1]-ref_box[0] distance, img, params = fph.try_parameters(ref_img, scale, self.cg, rotations=[0, 30, 60, 90, 180, 270 ], proj_directions=[list(fph.to_polar([1,1.1,1.2]))[1:]]) self.assertLessEqual(distance, 2) self.assertLessEqual(abs(params[1]-45), 5) nptest.assert_allclose(params[0], list(fph.to_polar([1,1.1,1.2]))[1:], atol=5)
def main(args): cgs = [] projs = [] for file_ in args.files: cgs.append(ftmc.CoarseGrainRNA(file_)) try: projs.append(ftmp.Projection2D(cgs[-1])) except ValueError: projs.append(None) p_rmsds = OrderedDict() cg_rmsds = OrderedDict() p_rmsds[0] = 0.0 cg_rmsds[0] = 0.0 if "," in args.max_diff: diffs = map(int, args.max_diff.split(",")) else: diffs = range(1, int(args.max_diff) + 1) for diff in diffs: print ("diff {}".format(diff)) prmsd = 0 cgrmsd = 0 count = 0 pcount = 0 for i in range(0, len(cgs) - diff): count += 1 try: vrs1 = np.array([x for p in sorted(projs[i]._coords.keys()) for x in projs[i]._coords[p]]) vrs2 = np.array([x for p in sorted(projs[i + diff]._coords.keys()) for x in projs[i + diff]._coords[p]]) prmsd += ftms.rmsd(vrs1, vrs2) pcount += 1 except: pass cgrmsd += ftms.cg_rmsd(cgs[i], cgs[i + diff]) if count: cg_rmsds[diff] = cgrmsd / count if pcount: p_rmsds[diff] = prmsd / pcount print "projection RMSDs:", p_rmsds print "3D-RMSDs:", cg_rmsds import matplotlib.pyplot as plt if args.target_structure and args.hausdorff_reference: fig, (ax, axT, axH) = plt.subplots(3) elif args.target_structure: fig, (ax, axT) = plt.subplots(2) elif args.hausdorff_reference: fig, (ax, axH) = plt.subplots(2) else: fig, ax = plt.subplots() if args.target_structure: target = ftmc.CoarseGrainRNA(args.target_structure) target_rmsds = [] target_proj_rmsds = [] try: target_proj = ftmp.Projection2D(target) except ValueError: pass else: target_vrs = np.array([x for p in sorted(target_proj._coords.keys()) for x in target_proj._coords[p]]) for proj in projs: try: vrs1 = np.array([x for p in sorted(proj._coords.keys()) for x in proj._coords[p]]) prmsd = ftms.rmsd(vrs1, target_vrs) target_proj_rmsds.append(prmsd) except: target_proj_rmsds.append(float("nan")) target_vrs = ftug.bg_virtual_residues(target) for cg in cgs: vrs1 = ftug.bg_virtual_residues(cg) cgrmsd = ftms.rmsd(vrs1, target_vrs) target_rmsds.append(cgrmsd) xval = np.arange(len(cgs)) * args.step_size if target_proj_rmsds: axT.plot(xval, target_proj_rmsds, label="Projection", color="green") axT.plot(xval, target_rmsds, label="3D", color="blue") axT.set_title("RMSD to target structure") axT.set_xlabel("step") axT.set_ylabel("RMSD") leg = axT.legend(framealpha=0.8, fancybox=True) leg.get_frame().set_linewidth(0.0) plt.subplots_adjust(hspace=0.4) if args.hausdorff_reference: ref_img = scipy.ndimage.imread(args.hausdorff_reference) ref_quarter = scipy.ndimage.zoom(ref_img, 0.3) > 150 degrees = get_refimg_longest_axis(ref_img) global_optima = [] local_optima = [] for cg in cgs: score, img, params = fph.try_parameters(ref_img, args.hausdorff_scale, cg, degrees) local_optima.append(score) s, i, params = fph.globally_minimal_distance( ref_quarter, args.hausdorff_scale, cg, start_points=40, starting_rotations=degrees, virtual_atoms=False ) score, img, params = fph.locally_minimal_distance( ref_img, args.hausdorff_scale, cg, params[1], params[2], params[0], maxiter=200 ) global_optima.append(score) axH.plot(xval, global_optima, label="Global Minimization", color="red") axH.plot(xval, local_optima, label="Local Minimization", color="lavender") axH.set_title("Hausdorff Distance to reference image") axH.set_xlabel("step") axH.set_ylabel("Hausdorff Distance") leg = axH.legend(framealpha=0.8, fancybox=True) leg.get_frame().set_linewidth(0.0) plt.subplots_adjust(hspace=0.4) p_rmsds = np.array(p_rmsds.items()) cg_rmsds = np.array(cg_rmsds.items()) ax.plot(p_rmsds[:, 0] * args.step_size, p_rmsds[:, 1], label="Projection", color="green", marker="o") ax.plot(cg_rmsds[:, 0] * args.step_size, cg_rmsds[:, 1], label="3D", color="blue", marker="o") ax.set_title("Average RMSD between structures X steps apart.") ax.set_xlabel("steps apart") ax.set_ylabel("RMSD") leg = ax.legend(framealpha=0.8, fancybox=True) leg.get_frame().set_linewidth(0.0) fig.patch.set_facecolor("white") if args.save_fig: with open(args.save_fig, "w") as f: pickle.dump(fig, f) plt.show()
def main(args): cgs = [] projs = [] for file_ in args.files: cgs.append(ftmc.CoarseGrainRNA(file_)) try: projs.append(ftmp.Projection2D(cgs[-1])) except ValueError: projs.append(None) p_rmsds = OrderedDict() cg_rmsds = OrderedDict() p_rmsds[0] = 0. cg_rmsds[0] = 0. if "," in args.max_diff: diffs = map(int, args.max_diff.split(",")) else: diffs = range(1, int(args.max_diff) + 1) for diff in diffs: print("diff {}".format(diff)) prmsd = 0 cgrmsd = 0 count = 0 pcount = 0 for i in range(0, len(cgs) - diff): count += 1 try: vrs1 = np.array([ x for p in sorted(projs[i]._coords.keys()) for x in projs[i]._coords[p] ]) vrs2 = np.array([ x for p in sorted(projs[i + diff]._coords.keys()) for x in projs[i + diff]._coords[p] ]) prmsd += ftms.rmsd(vrs1, vrs2) pcount += 1 except: pass cgrmsd += ftms.cg_rmsd(cgs[i], cgs[i + diff]) if count: cg_rmsds[diff] = cgrmsd / count if pcount: p_rmsds[diff] = prmsd / pcount print("projection RMSDs:", p_rmsds) print("3D-RMSDs:", cg_rmsds) import matplotlib.pyplot as plt if args.target_structure and args.hausdorff_reference: fig, (ax, axT, axH) = plt.subplots(3) elif args.target_structure: fig, (ax, axT) = plt.subplots(2) elif args.hausdorff_reference: fig, (ax, axH) = plt.subplots(2) else: fig, ax = plt.subplots() if args.target_structure: target = ftmc.CoarseGrainRNA(args.target_structure) target_rmsds = [] target_proj_rmsds = [] try: target_proj = ftmp.Projection2D(target) except ValueError: pass else: target_vrs = np.array([ x for p in sorted(target_proj._coords.keys()) for x in target_proj._coords[p] ]) for proj in projs: try: vrs1 = np.array([ x for p in sorted(proj._coords.keys()) for x in proj._coords[p] ]) prmsd = ftms.rmsd(vrs1, target_vrs) target_proj_rmsds.append(prmsd) except: target_proj_rmsds.append(float("nan")) target_vrs = target.get_ordered_virtual_residue_poss() for cg in cgs: vrs1 = cg.get_ordered_virtual_residue_poss() cgrmsd = ftms.rmsd(vrs1, target_vrs) target_rmsds.append(cgrmsd) xval = np.arange(len(cgs)) * args.step_size if target_proj_rmsds: axT.plot(xval, target_proj_rmsds, label="Projection", color="green") axT.plot(xval, target_rmsds, label="3D", color="blue") axT.set_title("RMSD to target structure") axT.set_xlabel("step") axT.set_ylabel("RMSD") leg = axT.legend(framealpha=0.8, fancybox=True) leg.get_frame().set_linewidth(0.0) plt.subplots_adjust(hspace=0.4) if args.hausdorff_reference: ref_img = scipy.ndimage.imread(args.hausdorff_reference) ref_quarter = (scipy.ndimage.zoom(ref_img, 0.3) > 150) degrees = get_refimg_longest_axis(ref_img) global_optima = [] local_optima = [] for cg in cgs: score, img, params = fph.try_parameters(ref_img, args.hausdorff_scale, cg, degrees) local_optima.append(score) s, i, params = fph.globally_minimal_distance( ref_quarter, args.hausdorff_scale, cg, start_points=40, starting_rotations=degrees, virtual_atoms=False) score, img, params = fph.locally_minimal_distance( ref_img, args.hausdorff_scale, cg, params[1], params[2], params[0], maxiter=200) global_optima.append(score) axH.plot(xval, global_optima, label="Global Minimization", color="red") axH.plot(xval, local_optima, label="Local Minimization", color="lavender") axH.set_title("Hausdorff Distance to reference image") axH.set_xlabel("step") axH.set_ylabel("Hausdorff Distance") leg = axH.legend(framealpha=0.8, fancybox=True) leg.get_frame().set_linewidth(0.0) plt.subplots_adjust(hspace=0.4) p_rmsds = np.array(list(p_rmsds.items())) cg_rmsds = np.array(list(cg_rmsds.items())) ax.plot(p_rmsds[:, 0] * args.step_size, p_rmsds[:, 1], label="Projection", color="green", marker="o") ax.plot(cg_rmsds[:, 0] * args.step_size, cg_rmsds[:, 1], label="3D", color="blue", marker="o") ax.set_title("Average RMSD between structures X steps apart.") ax.set_xlabel("steps apart") ax.set_ylabel("RMSD") leg = ax.legend(framealpha=0.8, fancybox=True) leg.get_frame().set_linewidth(0.0) fig.patch.set_facecolor('white') if args.save_fig: with open(args.save_fig, "w") as f: pickle.dump(fig, f) plt.show()
else: ref_box=ref_proj.get_bounding_square(margin=50) args.scale=ref_box[1]-ref_box[0] if args.dpi: ref_img, _=ref_proj.rasterize(args.dpi, bounding_square=ref_box) else: parser.error("If the reference is not a png image, --dpi is required") ref_img=(ref_img>np.zeros_like(ref_img)) #Make it a boolean array for f in args.files: cg=ftmc.CoarseGrainRNA(f) if args.global_search or cg.project_from is None: distance, img, params = fph.globally_minimal_distance(ref_img, args.scale, cg) fname = os.path.basename(f) print ("{}:\t{} distance (projected from {}, rotated by {}, offset {}. Globally optimized)".format(fname, distance, params[0], params[1], params[2] )) else: distance, img, params = fph.try_parameters(ref_img, args.scale, cg) fname = os.path.basename(f) print ("{}:\t{} distance (projected from {}, rotated by {}, offset {}. Locally optimized)".format(fname, distance, params[0], params[1], params[2])) if args.show: fig, ax=plt.subplots(2) ax[0].imshow(ref_img, interpolation="none", cmap='gray') try: ax[1].imshow(img, interpolation="none", cmap='gray') except TypeError: pass # img is probably None ax[0].set_title("Reference") ax[1].set_title("{}: {} distance".format(fname, distance)) plt.show() else: #No reference given. Compare all pairs. if not args.dpi: parser.error("--dpi is required if no reference is given!") numFiles=len(args.files)
else: ref_box=ref_proj.get_bounding_square(margin=50) args.scale=ref_box[1]-ref_box[0] if args.dpi: ref_img, _=ref_proj.rasterize(args.dpi, bounding_square=ref_box) else: parser.error("If the reference is not a png image, --dpi is required") ref_img=(ref_img>np.zeros_like(ref_img)) #Make it a boolean array for f in args.files: cg=ftmc.CoarseGrainRNA(f) if args.global_search or cg.project_from is None: distance, img, params = fph.globally_minimal_distance(ref_img, args.scale, cg) fname = os.path.basename(f) print ("{}:\t{} distance (projected from {}, rotated by {}, offset {}. Globally optimized)".format(fname, distance, params[0], params[1], params[2] )) else: distance, img, params = fph.try_parameters(ref_img, args.scale, cg) fname = os.path.basename(f) print ("{}:\t{} distance (projected from {}, rotated by {}, offset {}. Locally optimized)".format(fname, distance, params[0], params[1], params[2])) if args.show: fig, ax=plt.subplots(2) ax[0].imshow(ref_img, interpolation="none", cmap='gray') try: ax[1].imshow(img, interpolation="none", cmap='gray') except TypeError: pass # img is probably None ax[0].set_title("Reference") ax[1].set_title("{}: {} distance".format(fname, distance)) plt.show() else: #No reference given. Compare all pairs. if not args.dpi: parser.error("--dpi is required if no reference is given!") numFiles=len(args.files)