- Chimera-users - RBVI Mailing Lists

Re: [Chimera-users] Exporting VRML of MSMS surfaces
by Thomas Goddard 16 May '05

16 May '05

The VRMLoutput/__init__.py I posted in my previous two emails worked for the newly added MSMS surface output, but was broken for volume contour surfaces. Here is the corrected code. Tom ---- VRMLoutput/__init__.py follows: # ----------------------------------------------------------------------------- # Output displayed _surface models as VRML. # # ----------------------------------------------------------------------------- # def surfaces_as_vrml(surface_models): surf_vrml = ['#VRML V2.0 utf8\n', 'Transform {', ' children ['] import _surface import chimera for m in surface_models: if m.display: if isinstance(m, _surface.Surface_Model): glist = filter(lambda g: g.display, m.surface_groups()) for g in glist: vrml = surface_group_as_vrml(g) surf_vrml.append(vrml) elif isinstance(m, chimera.MSMSModel): vrml = msms_surface_as_vrml(m) surf_vrml.append(vrml) surf_vrml.extend([' ]', '}']) vrml = '\n'.join(surf_vrml) return vrml # ----------------------------------------------------------------------------- # def surface_group_as_vrml(g): vertex_rgba = g.vertex_colors() solid_rgba = g.color() m = g.model() mat = m.material shine = mat.shininess / 128.0 srgb = mat.specular if g.display_style() == g.Solid: v, vi = g.geometry() n = g.normals() ts = g.two_sided_lighting() vrml = surface_vrml(v, vi, n, vertex_rgba, solid_rgba, ts, shine, srgb) else: v, vi = g.edges() # Mesh lighting not supported in VRML97. vrml = mesh_vrml(v, vi, vertex_rgba, solid_rgba) return vrml # ----------------------------------------------------------------------------- # def msms_surface_as_vrml(m): vertex_rgba, solid_rgba, mat, shine, srgb = msms_colors(m) # TODO: Use m.drawMode (Filled, Mesh, Dot) to control vrml style vfloat, vint, tri = m.triangleData() v = vfloat[:,:3] n = vfloat[:,3:6] vi = tri[:,:3] ts = True vrml = surface_vrml(v, vi, n, vertex_rgba, solid_rgba, ts, shine, srgb) return vrml # ----------------------------------------------------------------------------- # def msms_colors(m): if m.colorMode == m.Custom: vertex_rgba = colors_to_rgba(m.customColors) elif m.colorMode == m.ByAtom: vfloat, vint, tri = m.triangleData() alist = m.atomMap() vatoms = map(lambda i: alist[i-1], vint[:,1]) vertex_rgba = colors_to_rgba(map(atom_color, vatoms)) else: vertex_rgba = None mol = m.molecule if mol: c = mol.surfaceColor if c == None: c = mol.color solid_rgba = c.rgba() mat = c.material else: solid_rgba = (1,1,1,1) import chimera mat = chimera.MaterialColor(0,0,0).material shine = mat.shininess / 128.0 srgb = mat.specular return vertex_rgba, solid_rgba, mat, shine, srgb # ----------------------------------------------------------------------------- # def colors_to_rgba(color_list): rgba = map(lambda c: c.rgba(), color_list) import Numeric rgba_f32 = Numeric.array(rgba, Numeric.Float32) return rgba_f32 # ----------------------------------------------------------------------------- # def atom_color(atom): c = atom.surfaceColor if c == None: c = atom.color if c == None: c = atom.molecule.surfaceColor if c == None: c = atom.molecule.color return c # ----------------------------------------------------------------------------- # def surface_vrml(vertices, vertex_indices, vertex_normals, vertex_rgba, solid_rgba, two_sided_lighting, shininess, specular_rgb): vrml_template = \ '''Shape { appearance Appearance { material Material { diffuseColor %s transparency %.3f shininess %.3f specularColor %s } } geometry IndexedFaceSet { coord Coordinate { point [ %s ] } normal Normal { vector [ %s ] } coordIndex [ %s ] %s solid %s } } ''' pts = tuple_string(vertices, '%.6g %.6g %.6g') ns = tuple_string(vertex_normals, '%.6g %.6g %.6g') m = polygon_size(vertex_indices) vi_format = ' '.join(['%d'] * m + ['-1']) ci = tuple_string(vertex_indices, vi_format) if vertex_rgba: clrs = tuple_string(vertex_rgba[:,:3], '%.3f %.3f %.3f') cspec = 'color Color {\n color [\n%s]\n }\n' % clrs else: cspec = '' srgb, trans = material_colors(vertex_rgba, solid_rgba) specular = '%.3f %.3f %.3f' % specular_rgb if two_sided_lighting: solid = 'FALSE' else: solid = 'TRUE' vrml = vrml_template % (srgb, trans, shininess, specular, pts, ns, ci, cspec, solid) return vrml # ----------------------------------------------------------------------------- # VRML does not handle normals for lines. # def mesh_vrml(vertices, vertex_indices, vertex_rgba, solid_rgba): vrml_template = \ '''Shape { appearance Appearance { material Material { emissiveColor %s transparency %.3f } } geometry IndexedLineSet { coord Coordinate { point [ %s ] } coordIndex [ %s ] %s } } ''' pts = tuple_string(vertices, '%.6g %.6g %.6g') m = polygon_size(vertex_indices) vi_format = ' '.join(['%d'] * m + ['-1']) ci = tuple_string(vertex_indices, vi_format) if vertex_rgba: clrs = tuple_string(vertex_rgba[:,:3], '%.3f %.3f %.3f') cspec = 'color Color {\n color [\n%s]\n }\n' % clrs else: cspec = '' srgb, trans = material_colors(vertex_rgba, solid_rgba) vrml = vrml_template % (srgb, trans, pts, ci, cspec) return vrml # ----------------------------------------------------------------------------- # def material_colors(vertex_rgba, solid_rgba): if vertex_rgba: srgb = '0 0 0' trans = 1 - max(vertex_rgba[:,3]) else: srgb = '%.3f %.3f %.3f' % solid_rgba[:3] trans = 1 - solid_rgba[3] return srgb, trans # ----------------------------------------------------------------------------- # def polygon_size(vertex_indices): if vertex_indices: return len(vertex_indices[0]) return 0 # ----------------------------------------------------------------------------- # def tuple_string(tuples, format): tuple_strings = [] for t in tuples: tuple_strings.append(format % tuple(t)) tstring = '\n'.join(tuple_strings) return tstring # ----------------------------------------------------------------------------- # def surface_models(): import chimera import _surface mlist = chimera.openModels.list(modelTypes = [_surface.Surface_Model, chimera.MSMSModel]) return mlist # ----------------------------------------------------------------------------- # def write_surfaces_dialog(): import os.path dir = os.path.dirname(__file__) help_path = os.path.join(dir, 'helpdir', 'vrml_output.html') help_url = 'file://' + help_path filters = (('VRML', ('*.wrl', '*.vrml'), '.vrml'),) import OpenSave od = OpenSave.SaveModeless(title = 'Save Surfaces as VRML', filters = filters, defaultFilter = 0, command = write_surfaces_cb, multiple = 0, help = help_url) od.enter() # ----------------------------------------------------------------------------- # def write_surfaces_cb(okayed, dialog): if okayed: paths = dialog.getPaths() if len(paths) == 1: write_surfaces_as_vrml(paths[0]) # ----------------------------------------------------------------------------- # def write_surfaces_as_vrml(path): mlist = surface_models() vrml = surfaces_as_vrml(mlist) f = open(path, 'w') f.write(vrml) f.close()

1 0

matching scale for different sessions
by jinghua＠ucsd.edu 16 May '05

16 May '05

to our friendly developer, Is there a way to specify the physical size for a view, so that different sized molecule or map is shown at the same physical scale from different sessions. By the way, is there a command to specify the pixel size of the window? the shrink to fit or grow to fit doesn't work well. many thanks! Jinghua <<>><<>><<>><<>><<>><<>><<>><<>><<>><<>><<>><<>><<>><<>><<>><<>><<>>< Jinghua Tang, Ph.D. Phone: 858-534-5852(o) 4107 Natural Sciences Bldg, MC-0378 858-597-2056(h) Department of Chemistry & Biochemistry Fax: 858-534-5846 University of California, San Diego E-mail: jinghua(a)ucsd.edu La Jolla, CA 92093-0378 http://cryoem.ucsd.edu/~jinghua <<>><<>><<>><<>><<>><<>><<>><<>><<>><<>><<>><<>><<>><<>><<>><<>><<>><

2 2

by Klinkhardt＠em.uni-frankfurt.de 13 May '05

13 May '05

Hello, I have a question concerning the surface resolution of multiscale models. My intention was to create a surface from pdb data, export it as vrml and reimport it in maya for further animation, shading etc. It works quite well (I had to convert the vrml file in ascii with Deep Explorer first) but the problem is, that I do not get a fine surface with all its convexities and sites for binding. This is important for my work because I would like to animate receptor binding and subsequent signaling in maya. I am looking for a fine surface like these MSMS main surface from pdb data. I do not need many copies of single pdb surfaces but I guess I will only get a #real# surface using the multiscale models tool?? I tried to change the surface resolution (the best result was with resolution: 3, threshold atom density 0.00, smoothing factor 0.5 and smoothing interations 2/3) but I was not able to create a really fine surface. Is there any possibility to get a finer surface (like MSMS main surface) for VRML export? If not, do you have an idea if there are other tools to do that? It would be rally great if you could give me a short reply. Thanks a lot in advance (and sorry for my english...). Best regards Ute

2 2

Scale bar in Chimera
by Haixiao Gao 09 May '05

09 May '05

Hi, I have a problem with the "scale bar" option in Chimera. I was trying to show the scale bar together with a EM density map in spider/brix format. Howerver, it seems that when I changed zoom in/out position, the size change of the "scale bar" is not proportional to the size change of the density map? My chimera version is win32, bata version from 12/15/2004. Thanks for the help! -Haixiao

2 1

Re: [Chimera-users] os x tiger
by Thomas Goddard 06 May '05

06 May '05

We've put code in the Chimera 1.2121 snapshot (released May 5, 2005) to work around a bug in the Apple OpenGL driver that caused Chimera to crash when displaying molecule ribbons. You need to use Chimera 1.2121 or later on Mac OS 10.4. Tom

1 0

beta version of Sequence.py
by Bryan W. Lepore 05 May '05

05 May '05

i'm trying out the secondary structure matching stuff that Eric wrote, and i'm wondering if there is a updated Sequence.py package (that has the StructureSequence functions)? b/c the new MatchMaker/__init__.py trys to import StructureSequence, but its not in chimera/Sequence.py. -bryan

2 1

os x tiger
by Grant Geske 05 May '05

05 May '05

has anyone tried running chimera on the new mac os tiger?? i did and it did not work. does anyone have any suggestions?? grant ________________________________ Grant Geske Blackwell Group University of Wisconsin-Chemistry 1101 University Ave Madison, WI 53706 PH: 608-262-9043 email: chemg(a)mac.com

2 2

circular permuation
by Bryan W. Lepore 04 May '05

04 May '05

i want to test my understanding about the "circular permuation" during matching: is this for proteins that result from gene duplication? -bryan

3 7

Fwd: [Chimera-users] writing alignment
by Elaine Meng 04 May '05

04 May '05

Begin forwarded message: > From: Elaine Meng <meng(a)cgl.ucsf.edu> > Date: Wed May 4, 2005 1:56:54 PM US/Pacific > To: "Bryan W. Lepore" <lepore(a)brandeis.edu> > Subject: Re: [Chimera-users] writing alignment > > > On Wednesday, May 4, 2005, at 01:41 PM, Bryan W. Lepore wrote: >> however i'd like to ask if mmaker is in fact not written to handle >> specific stretches of a model - e.g you can do #1:.a at the least? >> e.g., not something like #1:.a1-10,a15-20... to prune out areas to >> ignore. >> >> -bryan >> > > Hi Brian, > You can specify which chains (like in that example you included > in a previous mail) to construct an alignment with, but not > subparts of those chains. > > However, remember that the structure matching will only use > residues that are actually aligned in the initial sequence alignment. > So, it doesn't matter if the sequences have other parts > that are essentially unalignable. > Elaine >

1 0

mmaker
by Bryan W. Lepore 03 May '05

03 May '05

i'm confused about the command "mmaker". `chimera --nogui mmaker` causes a "no such file or directory" error, so i tried `chimera --nogui --mmaker` which isnt' right either. also tried just `mmaker` even though its not in bin/ lib/. so do i make a heredoc script? i suspect i am missing a fundamental point (that i didn't find with `google: mmaker site:www.cgl.ucsf.edu/chimera`) i've tried both the latest official release and the lastest snapshot. -bryan

2 3