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| | + | {{Infobox script-repo |
| | + | |type = module |
| | + | |filename = bbPlane.py |
| | + | |author = [[User:Inchoate|Jason Vertrees]], [[User:Bell|Blaine Bell]] and [[User:Speleo3|Thomas Holder]] |
| | + | |license = MIT |
| | + | }} |
| | + | |
| | This script will draw a CGO plane between the backbone atoms of two neighboring residues. This is to show the planarity of the atoms. The image style this is meant to represent can be found many places, like "Introduction to Protein Structure" by Branden and Tooze (2nd ed. pp. 8). | | This script will draw a CGO plane between the backbone atoms of two neighboring residues. This is to show the planarity of the atoms. The image style this is meant to represent can be found many places, like "Introduction to Protein Structure" by Branden and Tooze (2nd ed. pp. 8). |
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| | # make planes for residues 4-9 | | # make planes for residues 4-9 |
| | bbPlane i. 4-10 | | bbPlane i. 4-10 |
| − | </source>
| |
| − |
| |
| − | = The Source =
| |
| − | <source lang="python">
| |
| − | #
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| − | # -- bbPlane.py - draws a CGO plane across the backbone atoms of
| |
| − | # neighboring amino acids
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| − | #
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| − | # Author: Jason Vertrees, 06/2010
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| − | # Modified by Thomas Holder, 06/2010
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| − | # Modified by Blaine Bell, 08/2011
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| − | # Copyright (C) Schrodinger
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| − | # Open Source License: MIT
| |
| − | #
| |
| − | from pymol.cgo import * # get constants
| |
| − | from pymol import cmd, stored
| |
| − | from chempy import cpv
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| − |
| |
| − | def bbPlane(objSel='(all)', color='white', transp=0.0):
| |
| − | """
| |
| − | DESCRIPTION
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| − |
| |
| − | Draws a plane across the backbone for a selection
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| − |
| |
| − | ARGUMENTS
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| − |
| |
| − | objSel = string: protein object or selection {default: (all)}
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| − |
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| − | color = string: color name or number {default: white}
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| − |
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| − | transp = float: transparency component (0.0--1.0) {default: 0.0}
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| − |
| |
| − | NOTES
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| − |
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| − | You need to pass in an object or selection with at least two
| |
| − | amino acids. The plane spans CA_i, O_i, N-H_(i+1), and CA_(i+1)
| |
| − | """
| |
| − | # format input
| |
| − | transp = float(transp)
| |
| − | stored.AAs = []
| |
| − | coords = dict()
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| − |
| |
| − | # need hydrogens on peptide nitrogen
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| − | cmd.h_add('(%s) and n. N' % objSel)
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| − |
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| − | # get the list of residue ids
| |
| − | for obj in cmd.get_object_list(objSel):
| |
| − | sel = obj + " and (" + objSel + ")"
| |
| − | for a in cmd.get_model(sel + " and n. CA").atom:
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| − | key = '/%s/%s/%s/%s' % (obj,a.segi,a.chain,a.resi)
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| − | stored.AAs.append(key)
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| − | coords[key] = [a.coord,None,None]
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| − | for a in cmd.get_model(sel + " and n. O").atom:
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| − | key = '/%s/%s/%s/%s' % (obj,a.segi,a.chain,a.resi)
| |
| − | if key in coords:
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| − | coords[key][1] = a.coord
| |
| − | for a in cmd.get_model("(hydro or n. CD) and nbr. (" + sel + " and n. N)").atom:
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| − | key = '/%s/%s/%s/%s' % (obj,a.segi,a.chain,a.resi)
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| − | if key in coords:
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| − | coords[key][2] = a.coord
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| − |
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| − | # need at least two amino acids
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| − | if len(stored.AAs) <= 1:
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| − | print "ERROR: Please provide at least two amino acids, the alpha-carbon on the 2nd is needed."
| |
| − | return
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| − |
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| − | # prepare the cgo
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| − | obj = [
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| − | BEGIN, TRIANGLES,
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| − | COLOR,
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| − | ]
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| − | obj.extend(cmd.get_color_tuple(color))
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| − |
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| − | for res in range(0, len(stored.AAs)-1):
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| − | curIdx, nextIdx = str(stored.AAs[res]), str(stored.AAs[res+1])
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| − |
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| − | # populate the position array
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| − | pos = [coords[curIdx][0], coords[curIdx][1], coords[nextIdx][2], coords[nextIdx][0]]
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| − |
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| − | # if the data are incomplete for any residues, ignore
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| − | if None in pos:
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| − | print 'peptide bond %s -> %s incomplete' % (curIdx, nextIdx)
| |
| − | continue
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| − |
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| − | if cpv.distance(pos[0], pos[3]) > 4.0:
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| − | print '%s and %s not adjacent' % (curIdx, nextIdx)
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| − | continue
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| − |
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| − | # need to order vertices to generate correct triangles for plane
| |
| − | # modified/added by B.Bell 8/18/2011
| |
| − | sumpos = cpv.add(pos[0], cpv.add(pos[1], cpv.add(pos[2], pos[3])))
| |
| − | centerpos = [ sumpos[0]/4., sumpos[1]/4., sumpos[2]/4. ]
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| − | angles = [ [ 0., 0 ] ]
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| − | s00 = cpv.sub(pos[0], centerpos)
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| − | for i in range(1,4):
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| − | s = cpv.sub(pos[i], centerpos)
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| − | ang = cpv.get_angle(s00, s)
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| − | angles.append( [ ang, i] )
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| − | def sortfirst(a, b):
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| − | return cmp(a[0], b[0])
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| − | angles.sort(sortfirst)
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| − | verts = map(lambda x: x[1], angles)
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| − | vorder = [ verts[0], verts[1], verts[2],
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| − | verts[1], verts[3], verts[2] ]
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| − | # fill in the vertex data for the triangles;
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| − | for i in vorder:
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| − | obj.append(VERTEX)
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| − | obj.extend(pos[i])
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| − |
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| − | # finish the CGO
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| − | obj.append(END)
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| − |
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| − | # update the UI
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| − | newName = cmd.get_unused_name("backbonePlane")
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| − | cmd.load_cgo(obj, newName)
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| − | cmd.set("cgo_transparency", transp, newName)
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| − |
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| − | cmd.extend("bbPlane", bbPlane)
| |
| | </source> | | </source> |
| | | | |
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| | [[Category:Math_Scripts]] | | [[Category:Math_Scripts]] |
| | [[Category:Structural_Biology_Scripts]] | | [[Category:Structural_Biology_Scripts]] |
| | + | [[Category:Pymol-script-repo]] |
