def nice(selection='(all)', simple=1e5):
'''
DESCRIPTION
My favourite representation
Color: by chain (elem C) and by element (others)
Representation: cartoon (polymer), sticks (organic),
spheres (inorganic) and nonbonded (solvent)
USAGE
nice [ selection ]
'''
simple = int(simple)
cmd.util.cbc(selection)
cmd.color('atomic', '(%s) and not elem C' % (selection))
if simple and cmd.count_atoms(selection) >= simple:
cmd.show_as('ribbon', selection)
cmd.show_as('lines', '(%s) and organic' % (selection))
cmd.show_as('nonbonded', '(%s) and inorganic' % (selection))
else:
cmd.show_as('cartoon', selection)
cmd.show_as('sticks', '(%s) and organic' % (selection))
cmd.show_as('spheres', '(%s) and inorganic' % (selection))
cmd.show_as('nonbonded', '(%s) and solvent' % (selection))
def displayPartition(self):
auto_zoom = cmd.get("auto_zoom")
try:
cmd.delete(self.PartitionDisplay)
cmd.refresh()
except:
pass
try:
cmd.set("auto_zoom", 0)
cmd.load(self.TempPartition, self.PartitionDisplay, format='pdb')
cmd.refresh()
cmd.hide('everything', self.PartitionDisplay)
cmd.refresh()
cmd.show('surface', self.PartitionDisplay)
cmd.refresh()
cmd.color('grey60', self.PartitionDisplay)
cmd.refresh()
General_cmd.Oscillate(self.Cleft.CleftName, 0.0)
except:
self.top.DisplayMessage(" ERROR: An error occured while displaying the partitionned cleft", 1)
cmd.set("auto_zoom", auto_zoom)
def DNA_selections(display='all'):
bbatoms = 'name C2\*+C3\*+C4\*+C5\*+P+O3\*+O4\*+O5\*+O1P+O2P+H1\*+1H2\*+2H2\*+H3\*+H4\*+1H5\*+2H5\*+c2\'+c3\'+c4\'+c5\'+o3\'+o4\'+o5\'+op2+op1+h1\'+1h2\'+2h2\'+h3\'+h4\'+1h5\'+2h5\''
waters = 'n. wo6+wn7+wn6+wn4+wo4 or r. hoh'
cmd.select('DNA', 'r. g+a+c+t+gua+ade+cyt+thy+da+dc+dg+dt+5mc',enable=0)
cmd.select('notDNA','not DNA',enable=0)
cmd.select('DNAbases','DNA and not %s' % bbatoms ,enable=0)
cmd.select('DNAbb','DNA and %s' % bbatoms ,enable=0)
cmd.select('sc_base','byres notDNA w. 7 of DNAbases',enable=0)
cmd.select('sc_base','sc_base and not n. c+n+o',enable=0)
cmd.select('dna_h2o','%s w. 3.6 of DNAbases' %waters ,enable=0)
cmd.set('sphere_transparency','0.5'); cmd.color('marine','dna_h2o')
cmd.do('selectPolarProtons')
# color_by_chains()
cmd.color('gray','e. c')
cmd.select('pbb','notDNA and n. c+n+ca',enable=0)
if display != 'none':
cmd.label('n. c1\*+c1\' and DNA','\'%s%s(%s)\' % (chain,resi,resn)')
cmd.set('label_color','white')
if display == 'all':
# display things
cmd.show('sticks','DNAbases or sc_base')
cmd.show('ribbon','DNAbb')
cmd.show('cartoon','notDNA')
cmd.show('spheres','dna_h2o')
cmd.hide('everything','e. h and not polar_protons')
def testStickBall(self, use_shader):
'''
Test some stick_ball* settings
'''
cmd.viewport(100, 100)
cmd.set('use_shaders', use_shader)
self.ambientOnly()
cmd.set('stick_ball')
cmd.set('stick_ball_ratio', 2.0)
cmd.set('stick_ball_color', 'blue')
cmd.set('stick_color', 'red')
cmd.fragment('gly')
cmd.orient()
cmd.color('green')
cmd.show_as('sticks')
img = self.get_imagearray()
self.assertImageHasColor('blue', img)
self.assertImageHasColor('red', img)
self.assertImageHasNotColor('green', img)
def testAA(self):
'''
Make a black/white image and check if gray pixels are found with
antialias_shader=1/2
'''
cmd.viewport(100, 100)
cmd.set('use_shaders', True)
self.ambientOnly()
cmd.fragment('gly')
cmd.show_as('spheres')
cmd.color('white')
cmd.zoom()
# b/w image, we expect only two color values
img = self.get_imagearray()
self.assertTrue(len(numpy.unique(img[...,:3])) == 2)
for aa in (1, 2):
cmd.set('antialias_shader', aa)
# smoothed edges, we expect more than two color values
img = self.get_imagearray()
self.assertTrue(len(numpy.unique(img[...,:3])) > 2)
def damdisplay(sel, color='white', transparency=0.5):
'''set visualization of dummy atom models'''
#cmd.hide(representation="nonbonded", selection = sel);
cmd.hide(representation="everything", selection = sel);
cmd.color(color, selection = sel);
cmd.set("transparency", transparency, selection = sel);
cmd.show(representation="surface", selection = sel);
def colorize():
cmd.hide('(not (name C+CA+N+O))')
cmd.spectrum('b', 'red_yellow_green', minimum='-1.0', maximum='1.0')
cmd.select('missing', 'b = -2.0')
cmd.color('white', 'missing')
cmd.delete('missing')
def DisplaySphere(self):
try:
# Display the Sphere
cmd.delete(self.SphereDisplay)
cmd.refresh()
except:
pass
try:
cmd.pseudoatom(self.SphereDisplay,
pos=self.SphereView.Center,
vdw=self.SphereView.Radius,
state=self.State)
cmd.refresh()
cmd.color('oxygen', self.SphereDisplay)
cmd.refresh()
cmd.hide('everything', self.SphereDisplay)
cmd.refresh()
cmd.show('spheres', self.SphereDisplay)
cmd.refresh()
except:
self.ErrorCode = 1
return self.ErrorCode
def loadBR(pdb, saveName=None, color=None):
if not saveName:
saveName = pdb.split('.')[0]
cmd.load(pdb, saveName)
if color: cmd.color(color, saveName)
cmd.hide("lines")
cmd.hide("nonbonded")
# cmd.show("cartoon")
cmd.show("ribbon")
cmd.set("cartoon_transparency", 0.7)
keyResidues = ["ASPA0085", "ARGA0082", "GLUA0194", "GLUA0204", "LYSA0216", "RET", "ASPA0212"]
for eachRes in keyResidues:
# retinal's residue sequence id can vary in different pdbs.
selection = ""
if eachRes == "RET":
selection = "resn ret"
else:
selection = parseResidue(eachRes)
selection += " and not name c+o+n"
cmd.show("sticks", selection)
util.cbag(selection)
def mesh_ribbon():
cmd.hide('everything')
glb.update()
cmd.map_new('map', "gaussian", "0.75", 'all')
glb.procolor(None,show_all=('lines','ribbon'),color_all='red')
cmd.isomesh('map1', 'map', '1')
cmd.color('purple','map1')
def testLabelPositionZ(self, use_shaders, ray):
'''
Test label z position for regular labels
'''
if not ray and invocation.options.no_gui:
self.skipTest('no gui')
cmd.set('use_shaders', use_shaders)
cmd.viewport(200, 200)
cmd.pseudoatom('m1', vdw=10, label='X')
cmd.zoom(buffer=12)
cmd.show('spheres')
cmd.color('blue')
cmd.set('label_color', 'red')
cmd.set('label_size', 20)
cmd.set('label_font_id', 7) # bold
self.ambientOnly()
# label outside of sphere
cmd.set('label_position', [0, 0, 11.1])
img = self.get_imagearray(ray=ray)
self.assertImageHasColor('blue', img)
self.assertImageHasColor('red', img, delta=20)
# label inside of sphere
cmd.set('label_position', [0, 0, 10.5])
img = self.get_imagearray(ray=ray)
self.assertImageHasColor('blue', img)
self.assertImageHasNotColor('red', img, delta=20)
def rpcLabel(pos, labelText, id='lab1', color=(1, 1, 1)):
""" create a text label
Arguments:
pos: a 3 tuple with the position of the label
text: a string with the label
color: a 3 tuple with the color of the label. (1,1,1) is white
id: (OPTIONAL) the name of the object to be created
NOTE:
at the moment this is, how you say, a hack
"""
x, y, z = pos
text = """
Atom
1 0 0 0 0 0 0 0 0 0999 V2000
% 10.4f% 10.4f%10.4f C 0 0 0 0 0 0 0 0 0 0 0 0
M END""" % (x, y, z)
cmd.read_molstr(text, id)
cmd.label("%s" % (id), '"%s"' % labelText)
cmd.hide("nonbonded", id)
cmd.set_color("%s-color" % id, color)
cmd.color("%s-color" % id, id)
return 1
def load(self):
self.manager.d = self
self.manager.m = None
self.manager.m = None # to also set prevm = None
# cmd.delete(self.manager.prevd.obj)
# cmd.delete(self.manager.prevd.pid)
# print self.manager.d.obj
# print self.manager.prevd.obj
# sys.exit()
cmd.delete("all")
cmd.load(self.getloadname(),self.obj,1)
cmd.remove(self.obj+" and not chain A")
cmd.fetch(self.pid)
cmd.remove("het or hydro")
cmd.color('gray',self.pid+' and elem C')
self.scores['rms'] = cmd.align(self.pid,self.obj+" and chain A")[0]
cmd.hide('ev')
cmd.show('lines')
cmd.show("car")
#cmd.disable(self.pid)
redopent(self.obj)
self.recalc_design_pos()
self.read_data_dir('avg_deg')
self.read_data_dir('ddG')
self.read_data_dir('rot_boltz')
self.read_bup()
self.read_tot_scores()
self.read_res_scores()
cmd.orient(self.obj+" or pnt*")
self.manager.m = self.remembermm
if self.manager.m: self.manager.m.focus()
if self.remembermv: cmd.set_view(self.remembermv)
def chain_contact():
def chain_contact_loop(c,skip,chainPullList):
d = 0
l = c + 1
while len(chainPullList) > l and (26-d) >= 0:
cmd.select('chain_contact','%s w. 5 of %s'%(chainPullList[d],chainPullList[c+1]),enable=0,quiet=1,merge=1)
cmd.select('chain_contact','%s w. 5 of %s'%(chainPullList[c+1],chainPullList[d]),enable=0,quiet=1,merge=1)
d += 1
l += 1
while d == (c+1) or d in skip:
d += 1
glb.update()
cmd.hide('everything')
cmd.show('mesh', 'all')
cmd.color('gray40', 'all')
objects = cmd.get_names('all')
chainPullList = []
for i in cmd.get_chains(quiet=1):
chainPullList.append('Chain-'+i)
if len(chainPullList) < 2:
showinfo('Notice','There needs to be two or more chains to run this functions.')
return False
c = 0
skip = []
while c < (len(chainPullList)-1) and c < 26:
skip.append(c+1)
chain_contact_loop(c,skip,chainPullList)
c += 1
glb.procolor('chain_contact','mesh','cpk',None)
cmd.delete('chain_contact')
return chainPullList
def add_color(col2, butt):
# checking if the button was already hit
# if so, toggling the selection off
button_list.append(butt)
if button_list.count(butt) > 1:
button_list.remove(butt)
button_list.remove(butt)
cmd.util.cbag ('all')
elif butt != button_list[0]:
button_list.remove(button_list[0])
cmd.util.cbag ('all')
curSel = col2
else:
cmd.util.cbag ('all')
curSel = col2
# colouring selection with specified colour scheme
cmd.set_color('siff', curSel )
cmd.color('siff', InteractionButton[InteractionName.index(butt)]+'_'+butt )
butt=[]
def sele2Color(self, sele):
globalShader = self.optionMenu_shader.getvalue()
newShader = self.seleShaderDict[sele]
if newShader != globalShader: # should be different from global shader, otherwise do nothing
newColorInc = ShaderFactory.seleSlot[newShader]
stored.idcolor_list = set()
cmd.iterate(sele, 'stored.idcolor_list.add(int(color))')
if(len(stored.idcolor_list)>1):
self.selectionConsole.set('Warning: Selection [%s] contains more than one color.' % sele)
color = stored.idcolor_list.pop()
rgb_color = cmd.get_color_tuple(color)
if rgb_color[2] >= 0.990:
color_id = '%s %s %s' % (str(rgb_color[0])[0:5].ljust(5, '0'), str(rgb_color[1])[0:5].ljust(5, '0'), str(rgb_color[2]-newColorInc)[0:5])
else:
color_id = '%s %s %s' % (str(rgb_color[0])[0:5].ljust(5, '0'), str(rgb_color[1])[0:5].ljust(5, '0'), str(rgb_color[2]+newColorInc)[0:5])
# color_id from all the sele:shader dictionary
# determine color_id:shader pair
if color_id not in self.spColorShaderDict:
self.spColorShaderDict[color_id] = [newShader, sele]
# apply new color to atom set
newRGB = color_id.split(' ')
newColor = [float(newRGB[0]), float(newRGB[1]), float(newRGB[2])]
cmd.set_color(color_id, newColor)
cmd.color(color_id, sele)
print 'apply shader [%s] to selection [%s].' % (newShader, sele)
def mkpntx(s1, s2):
x = com(s1) - com(s2)
if abs(x.x) > 0.1 or abs(x.y) > 0.1:
print "DIE!", x
return
z = x.z
c = Vec(0, z / 2 / math.tan(36.0 * math.pi / 180), z / 2)
cmd.delete("p1")
cmd.delete("p2")
cmd.delete("p3")
cmd.delete("p4")
cmd.delete("p5")
cmd.create("p1", s1)
cmd.create("p2", s1)
cmd.create("p3", s1)
cmd.create("p4", s1)
cmd.create("p5", s1)
rot("p1", Vec(1, 0, 0), 0 * 72, c)
rot("p2", Vec(1, 0, 0), 1 * 72, c)
rot("p3", Vec(1, 0, 0), 2 * 72, c)
rot("p4", Vec(1, 0, 0), 3 * 72, c)
rot("p5", Vec(1, 0, 0), 4 * 72, c)
cmd.color("green", "p1 and elem C")
cmd.color("cyan", "p2 and elem C")
cmd.color("yellow", "p3 and elem C")
cmd.color("magenta", "p4 and elem C")
cmd.color("orange", "p5 and elem C")
def option2():
vinacomd = str(checkutilities())
A = inputdata2()
global proteinfile, ligandfile
import addwater
addwater.main(ligandfile)
waterfile()
#Writes the water.pdbqt file
import dockcheck
dockcheck.main(proteinfile, ligandfile, vinacomd)
os.remove('waterdetails.txt')
os.remove('placedwaters.pdb')
os.remove('water.pdbqt')
cmd.set("retain_order", 1)
cmd.set("pdb_use_ter_records", 0)
cmd.load(proteinfile, 'pro')
cmd.show_as('cartoon', 'pro')
cmd.color('blue','pro')
cmd.load('predictedwaters.pdb','wats')
cmd.color('red','wats')
cmd.load(ligandfile,'lig')
cmd.show_as('sticks','lig')
cmd.center('lig')
def preProcessPDB(fname):
stored.residues = []
stored.chains = []
cmd.iterate('(name ca)', 'stored.residues.append(resi)')
cmd.iterate('(name ca)', 'stored.chains.append(chain)')
cmd.show_as("cartoon", '(all)')
cmd.color("white", '(all)')
def testFun(filePath):
import networkx as nx
cmd.delete("all")
cmd.fetch("1C3W")
cmd.hide("lines", "all")
cmd.show("cartoon", "1C3W")
cmd.color("green", "all")
#------------------------------ cmd.color("yellow", "resi 194 and resn GLU")
#------------------------------- cmd.show("sticks", "resi 194 and resn GLU")
highlightRes("GLUA0194", color="yellow")
highlightRes("GLUA0204", color="yellow")
g = loadHbTxt(filePath)
allNodes = nx.node_connected_component(g, "GLUA0194")
#===========================================================================
# print allNodes
#===========================================================================
accRes = {}
for line in open("/Users/xzhu/sibyl/BR/1C3W/hydro/def/raw/acc.res"):
fields = line.split()
resString = fields[1] + fields[2]
acc = float(fields[4])
accRes[resString] = acc
colorThreshold = 0.02
for eachResidue in accRes.keys():
if accRes[eachResidue] > colorThreshold:
if eachResidue in allNodes:
print eachResidue
highlightRes(eachResidue)
def PyMOLRepresentations (representation, selection):
""" Function doc """
#print "aqui"
if representation['lines' ]:
cmd.show("lines", selection)
if representation['stick' ]:
cmd.show("stick", selection)
if representation['ribbon' ]:
cmd.show("ribbon", selection)
if representation['cartoon']:
cmd.show("cartoon", selection)
if representation['dot' ]:
cmd.show("dot", selection)
if representation['sphere' ]:
cmd.show("sphere", selection)
if representation['mesh' ]:
cmd.show("mesh", selection)
if representation['surface']:
cmd.show("surface", selection)
try:
cmd.color(representation['color'], selection)
except:
pass
def RefreshDisplay(self):
try:
# Display the atoms spheres
cmd.show('spheres', self.LigDisplay)
cmd.refresh()
cmd.alter(self.LigDisplay,'vdw=0.25')
cmd.rebuild(self.LigDisplay)
cmd.refresh()
util.cbag(self.LigDisplay)
cmd.refresh()
if self.AnchorAtom != -1:
AtomSel = self.LigDisplay + ' & id ' + str(self.AnchorAtom)
cmd.color('white',AtomSel)
cmd.refresh()
cmd.alter(AtomSel ,'vdw=0.30')
cmd.rebuild(AtomSel)
cmd.refresh()
except:
self.ErrorCode = 1
return self.ErrorCode
def fatslim_apl_prot():
global REF_BEAD
setup()
FILENAME = BILAYER_PROT
REF_BEAD = BILAYER_PROT_REF
# Load file
cmd.load("%s.pdb" % FILENAME)
main_obj = "%s" % FILENAME
cmd.disable(main_obj)
traj = load_trajectory("%s.gro" % FILENAME, "%s.ndx" % FILENAME)
traj.initialize()
frame = traj[0]
draw_pbc_box(main_obj)
cmd.create("protein", "resi 1-160")
cmd.hide("lines", "protein")
cmd.color("yellow", "protein")
cmd.show("cartoon", "protein")
cmd.show("surface", "protein")
cmd.set("transparency", 0.5, "protein")
cmd.set("surface_color", "yelloworange", "protein")
# Show leaflets
show_leaflets(frame)
# Show stuff related to APL
show_apl(frame)
print("Bilayer with protein loaded!")
def ino():
"""Sphare and yellow inorganic, such us Mg.
.. image:: ../../rna_tools/utils/PyMOL4RNA/doc/ion.png"""
cmd.show("spheres", "inorganic")
cmd.set('sphere_scale', '0.25', '(all)')
cmd.color("yellow", "inorganic")
def testTrilines(self, trilines):
cmd.viewport(100, 100)
cmd.set('use_shaders', True)
self.ambientOnly()
cmd.set('dynamic_width', 0)
cmd.set('line_width', 5)
cmd.set('line_smooth', 0)
cmd.fragment('ethylene')
cmd.show_as('lines')
cmd.color('white')
cmd.orient()
cmd.set('trilines', trilines)
# check percentage of covered pixels
img = self.get_imagearray()
npixels = img.shape[0] * img.shape[1]
covered = numpy.count_nonzero(img[...,:3])
ratio = covered / float(npixels)
msg = "covered=%d npixels=%d ratio=%f" % (covered, npixels, ratio)
self.assertTrue(0.14 < ratio < 0.165, msg)
def test(self):
cmd.viewport(100, 100)
# make map
cmd.fragment('gly', 'm1')
cmd.set('gaussian_b_floor', 30)
cmd.set('mesh_width', 5)
cmd.map_new('map')
cmd.delete('m1')
# make mesh
cmd.isomesh('mesh', 'map')
# check mesh presence by color
meshcolor = 'red'
cmd.color(meshcolor, 'mesh')
self.ambientOnly()
self.assertImageHasColor(meshcolor)
# continue without map
cmd.delete('map')
with testing.mktemp('.pse') as filename:
cmd.save(filename)
cmd.delete('*')
self.assertImageHasNotColor(meshcolor)
cmd.load(filename)
self.assertImageHasColor(meshcolor)
def rcomp():
"""RNA like in papers ;-)
Similar to rc() but this time it colors each (and every) structure in different colour.
Great on viewing-comparing superimposed structures.
"""
cmd.hide("sticks", "all")
cmd.hide("lines", "all")
cmd.show("cartoon", "all")
cmd.set("cartoon_ring_mode", 3)
cmd.set("cartoon_ring_finder", 2)
cmd.set("cartoon_ladder_mode", 2)
cmd.set("cartoon_ring_transparency", 0.30)
obj_list = cmd.get_names('objects')
colours = ['red', 'green', 'blue', 'yellow', 'violet', 'cyan', \
'salmon', 'lime', 'pink', 'slate', 'magenta', 'orange', 'marine', \
'olive', 'purple', 'teal', 'forest', 'firebrick', 'chocolate', \
'wheat', 'white', 'grey' ]
ncolours = len(colours)
# Loop over objects
i = 0
for obj in obj_list:
print(" ", obj, colours[i])
cmd.color(colours[i], obj)
i = i+1
if(i == ncolours):
i = 0
def testRepsExist(self):
cmd.viewport(200, 150)
cmd.load(self.datafile('1oky-frag.pdb'), 'm1')
# make some nonbonded
cmd.unbond('resi 115-', 'resi 115-')
# labels
cmd.label('all', 'name')
# measurements
cmd.distance('measure1', 'index 1', 'index 10')
cmd.angle('measure1', 'index 1', 'index 10', 'index 20')
cmd.dihedral('measure1', 'index 1', 'index 10', 'index 20', 'index 30')
# color test setup
cmd.color('white', '*')
cmd.set('ambient', 1)
cmd.set('depth_cue', 0)
cmd.set('antialias', 0)
cmd.set('line_smooth', 0)
cmd.orient()
# test most reps
for rep in REPS:
cmd.show_as(rep)
self.assertImageHasColor('white', msg='rep missing: ' + rep)
# test cartoon
cmd.show_as('cartoon')
for cart in CARTOONS:
cmd.cartoon(cart)
self.assertImageHasColor('white', msg='cartoon missing: ' + cart)
def testMMTF(self):
'''Styled MMTF export/import'''
S = 0b10 # 1 << 1 spheres
D = 0b1000000000 # 1 << 9 dots
B = 2 # blue
R = 4 # red
cmd.fragment('gly')
cmd.color(B)
cmd.color(R, 'elem C')
cmd.show_as('spheres')
cmd.show_as('dots', 'elem C')
with testing.mktemp('.mmtf') as filename:
cmd.save(filename)
cmd.delete('*')
cmd.load(filename)
color_list = []
reps_list = []
cmd.iterate('*', 'color_list.append(color)', space=locals())
cmd.iterate('*', 'reps_list.append(reps)', space=locals())
self.assertEqual(color_list, [B, R, R, B, B, B, B])
self.assertEqual(reps_list, [S, D, D, S, S, S, S])
def updateColor(self):
if self.ss_asgn_prog is None:
err_msg = 'Run DSSP or Stride to assign secondary structures first!'
print('ERROR: %s' % (err_msg,))
tkMessageBox.showinfo(title='ERROR', message=err_msg)
else:
print('Update color for %s' % (self.pymol_sel.get()), end=' ')
print('using secondary structure assignment by %s' % (self.ss_asgn_prog,))
if self.ss_asgn_prog == 'DSSP':
SSE_list = self.DSSP_SSE_list
elif self.ss_asgn_prog == 'Stride':
SSE_list = self.STRIDE_SSE_list
for sse in SSE_list: # give color names
cmd.set_color('%s_color' % (sse,), self.SSE_col_RGB[sse])
for sse in SSE_list: # color each SSE
for sel_obj in self.sel_obj_list:
if self.SSE_sel_dict[sel_obj][sse] is not None:
cmd.color('%s_color' % (sse,), self.SSE_sel_dict[sel_obj][sse])
print('color', self.SSE_sel_dict[sel_obj][sse], ',', self.SSE_col_RGB[sse])
else:
print('No residues with SSE \'%s\' to color.' % (sse,))
return
def local_rms(mobile,
target,
window=20,
mobile_state=1,
target_state=1,
match='align',
load_b=1,
visualize=1,
quiet=1):
'''
DESCRIPTION
"local_rms" computes the C-alpha RMS fit within a sliding window along the
backbone. The obtained RMS is assigned as a pseudo b-factor to the residue
in the middle of the window. This is useful to visualize hinge-regions.
The result is very sensitive to window size.
USAGE
local_rms mobile, target [, window ]
ARGUMENTS
mobile = string: object to assign b-factors and to visualize as putty cartoon
target = string: object to superimpose mobile to
window = integer: width of sliding window {default: 20}
match = string: in, like, align, none or the name of an alignment object
{default: align}
* in: match all atom identifiers (segi,chain,resn,resi,name)
* like: match residue number (resi)
* align: do a sequence alignment
* none: assume same number of atoms in both selections
* name of alignment object: take sequence alignment from object
EXAMPLE
fetch 2x19 2xwu, bsync=0
remove not chain B or not polymer
local_rms 2x19, 2xwu, 40
'''
rmsd = get_rmsd_func()
array = rmsd.array
window = int(window)
mobile_state, target_state = int(mobile_state), int(target_state)
load_b, visualize, quiet = int(load_b), int(visualize), int(quiet)
w2 = window / 2
w4 = window / 4
mm = MatchMaker('(%s) and guide' % (mobile), '(%s) and guide' % (target),
match)
model_mobile = cmd.get_model(mm.mobile)
model_target = cmd.get_model(mm.target)
if len(model_mobile.atom) != len(model_mobile.atom):
print('Error: number of atoms differ, please check match method')
raise CmdException
seq_start = model_mobile.atom[0].resi_number
seq_end = model_mobile.atom[-1].resi_number
resv2i = dict(
(a.resi_number, i) for (i, a) in enumerate(model_mobile.atom))
resv2b = dict()
X_mobile = array(model_mobile.get_coord_list())
X_target = array(model_target.get_coord_list())
for resv in range(seq_start, seq_end + 1):
for resv_from in range(resv - w2, resv + 1):
i_from = resv2i.get(resv_from)
if i_from is not None:
break
for resv_to in range(resv + w2, resv - 1, -1):
i_to = resv2i.get(resv_to)
if i_to is not None:
break
if i_from is None or i_to is None:
continue
if i_to - i_from < w4:
continue
x = X_mobile[i_from:i_to + 1]
y = X_target[i_from:i_to + 1]
resv2b[resv] = rmsd(x, y)
if not quiet:
print(' resi %4d: RMS = %6.3f (%4d atoms)' %
(resv, resv2b[resv], i_to - i_from + 1))
if load_b:
cmd.alter(mobile, 'b=resv2b.get(resv, -1.0)', space={'resv2b': resv2b})
if load_b and visualize:
cmd.color('yellow', '(%s) and b < -0.5' % (mobile))
cmd.spectrum('b', 'blue_white_red', '(%s) and b > -0.5' % (mobile))
cmd.show_as('cartoon', mobile)
cmd.hide('cartoon', '(%s) and b < -0.5' % (mobile))
cmd.cartoon('putty', mobile)
return resv2b
def growProtein():
cmd.mstop()
cmd.mclear()
cmd.mset()
glb.update()
objects = cmd.get_names('all')
if 'protein' in objects:
cmd.bg_color('black')
# create the objects to be used in this movie
cmd.create('helix', 'ss h and protein')
cmd.create('sheets', 'ss s and protein')
cmd.create('surface', objects[0])
cmd.mset('1', '1400')
# dna and rna will be represented as sticks
# to make them stand out from the protein
if 'dna' in objects:
glb.procolor('dna','sticks','cpk',None)
if 'rna' in objects:
glb.procolor('rna','sticks','cpk',None)
# coloring the protein and secondary structures
cmd.color('white', 'protein')
cmd.color('purple', 'helix')
cmd.color('teal', 'sheets')
cmd.cartoon('loop', 'protein')
cmd.cartoon('automatic', 'helix')
cmd.cartoon('automatic', 'sheets')
cmd.hide('all')
cmd.show('cartoon', 'protein')
#cmd.mdo(1,'hide cartoon, helix; hide cartoon, sheets;')
cmd.util.mrock('2', '200', '90', '1', '1')
cmd.mdo(201,'show cartoon, helix;')
cmd.util.mrock('202', '400', '90', '1', '1')
cmd.mdo(401,'show cartoon, sheets;')
cmd.util.mrock('402', '600', '90', '1', '1')
if 'ligands' in objects:
cmd.color('hotpink', 'ligands')
cmd.mdo(600, 'show spheres, ligands; show sticks, ligands;'+
' set sphere_transparency = 0.5, ligands;')
cmd.util.mroll('601', '800', '1', axis = "x")
cmd.color('blue', 'surface')
cmd.mview('store', '800')
cmd.turn('z', 180)
cmd.mview('store' , '1000')
cmd.turn('z', 180)
cmd.mdo(800, 'show surface, surface; '+
'set transparency = 0.8, surface;')
cmd.mdo(850,'set transparency = 0.7, surface;')
cmd.mdo(900,'set transparency = 0.6, surface;')
cmd.mdo(950,'set transparency = 0.5, surface;')
cmd.mdo(1000,'set transparency = 0.4, surface;')
cmd.mdo(1050,'set transparency = 0.3, surface;')
cmd.mdo(1100,'set transparency = 0.2, surface;')
cmd.mdo(1150,'set transparency = 0.1, surface;')
cmd.mdo(1200,'set transparency = 0.0, surface;')
cmd.mview('store', '1200')
cmd.util.mrock('1201', '1399', '180', '1', '1')
cmd.hide('everything', 'surface')
cmd.hide('everything', 'helix')
cmd.hide('everything', 'sheets')
cmd.reset()
cmd.orient()
cmd.mdo(1400,'hide everything, all; show cartoon, protein;')
cmd.mdo(1400,'mstop')
cmd.mview('interpolate')
cmd.rewind()
def colour_antibody(object="all",
heavy_col="orange",
light_col="yellow",
h1="",
h2="",
h3="",
l1="",
l2="",
l3="",
heavy="H",
light="L",
cdr_def="North-Aho"):
"""
DESCRIPTION
Command to create selection objects that cover various CDRs, and colour the regions as well. The CDR definition of the antibody needs to be correctly specified. No colouring will be performed if a particular region has "" specififed as its colour. CDR colouring supercedes chain colouring.
USAGE
colour_antibody myantibody, cdr_def=chothia, light_col=red, h3=blue, cdr_def=chothia
ARGUMENTS
object = str: name of the object(s) to create selections for. If multiple objects are specified, a unique specifier for each will be created.
heavy_col = str: What colour to make the heavy chain.
light_col = str: What colour to make the light chain.
h1 = str: What colour to make HCDR1.
h2 = str: What colour to make HCDR2.
h3 = str: What colour to make HCDR3.
l1 = str: What colour to make LCDR1.
l2 = str: What colour to make LCDR2.
l3 = str: What colour to make LCDR3.
heavy = str: Chain identifier for the heavy chain.
light = str: Chain identifier for the light chain.
cdr_def = str: Antibody numbering scheme and CDR definition combination to use.
NOTES
"""
# First, figure out which objects to process
objects = parse_object_list(object)
# We will use select_cdrs to generate the appropriate selections. This will also automatically error check in
# the same way, so we don't have to do it again. Pass through params.
select_cdrs(object=object, heavy=heavy, light=light, cdr_def=cdr_def)
# Loop over all objects to colour
for obj in objects:
# For all colouring, skip if we have an empty string.
# First, colour the chains.
if not heavy_col == "":
cmd.color(heavy_col,
"elem c and chain {0} and {1}".format(heavy, obj))
if not light_col == "":
cmd.color(light_col,
"elem c and chain {0} and {1}".format(light, obj))
# Now, colour the cdrs
if not h1 == "": cmd.color(h1, "elem c and {}_H1".format(obj))
if not h2 == "": cmd.color(h2, "elem c and {}_H2".format(obj))
if not h3 == "": cmd.color(h3, "elem c and {}_H3".format(obj))
if not l1 == "": cmd.color(l1, "elem c and {}_L1".format(obj))
if not l2 == "": cmd.color(l2, "elem c and {}_L2".format(obj))
if not l3 == "": cmd.color(l3, "elem c and {}_L3".format(obj))
def testColor(self):
cmd.fragment('ala')
cmd.color(3)
colors = set()
cmd.iterate('all', 'colors.add(color)', space=locals())
self.assertItemsEqual(colors, [3])
def my_color(color="red",sele="name CA"):
print "I am coloring "+color+ " all atoms in selection: "+sele
cmd.color(color, sele)
from pymol.cgo import *
from pymol import cmd
cmd.set("cartoon_fancy_helices", 1)
cmd.set("cartoon_transparency", 0.5)
cmd.set("sphere_transparency", 0.7)
cmd.set("ray_trace_mode", 0)
cmd.set("two_sided_lighting", "on")
cmd.set("reflect", 0.9)
cmd.set("ambient", 0.1)
cmd.set('''ray_opaque_background''', '''off''')
cmd.load("4xcp_hv.pdb")
cmd.color("chocolate", "4xcp_hv")
cmd.load("hv_cavity_1.pdb")
cmd.color("salmon", "hv_cavity_1")
cmd.set_view (\
'''0.456030250, 0.888168931, 0.056359597,\
-0.276825786, 0.081376061, 0.957462490,\
0.845804632, -0.452238709, 0.282975733,\
-0.000969257, -0.000390973, -118.043930054,\
33.933498383, 32.315837860, 33.869487762,\
83.247825623, 152.777328491, -20.000000000''')
cmd.png("dynamics_hv.png", width=500, height=400, dpi=100, ray=1)
cmd.quit()
def load_consurf(filename, selection, palette='red_white_blue', quiet=1):
'''
DESCRIPTION
Color by evolutionary conservation. Writes scores to b-factor.
You need a "r4s.res" or "consurf.grades" input file.
USAGE
load_consurf filename, selection [, palette ]
SEE ALSO
consurfdb
'''
import re
from .seqalign import needle_alignment, alignment_mapping
from . import one_letter
# reduced pattern that matches both r4s.res and consurf.grades
pattern = re.compile(r'\s*(\d+)\s+([A-Y])\s+([-.0-9]+)\s')
scores = []
seqlist = []
if cmd.is_string(filename):
handle = open(filename)
else:
handle = filename
if len(cmd.get_chains(selection)) > 1:
print(' Warning: selection spans multiple chains')
for line in handle:
if line.startswith('#') or line.strip() == '':
continue
m = pattern.match(line)
if m is None:
continue
scores.append(float(m.group(3)))
seqlist.append(m.group(2))
selection = '(%s) and polymer' % selection
model_ca = cmd.get_model(selection + ' and guide')
model_seq = ''.join(one_letter.get(a.resn, 'X') for a in model_ca.atom)
sequence = ''.join(seqlist)
aln = needle_alignment(model_seq, sequence)
scores_resi = dict((model_ca.atom[i].resi, scores[j])
for (i, j) in alignment_mapping(*aln))
cmd.alter(selection, 'b=scores.get(resi, -10)',
space={'scores': scores_resi}, quiet=quiet)
if palette:
cmd.color('yellow', selection + ' and b<-9')
if ' ' in palette:
from .viewing import spectrumany as spectrum
else:
spectrum = cmd.spectrum
spectrum('b', palette, selection + ' and b>-9.5')
def Ligand_Pull():
glb.update()
cmd.mstop()
cmd.mclear()
cmd.mset('1', '442')
cmd.hide('everything')
cmd.remove('resn HOH')
cmd.color('green', 'all')
objects = cmd.get_names('all')
if 'ligands' in objects:
cmd.set('stick_radius', '0.3')
glb.procolor('ligands around 6','sticks','cpk','cartoon')
glb.procolor('ligands','spheres','orange',None)
cmd.set("cartoon_fancy_helices", "1")
cmd.set("cartoon_fancy_sheets", "1")
cmd.set('cartoon_transparency', '0.5')
cmd.zoom()
cmd.orient()
cmd.mdo(1,'orient')
cmd.mdo(2,'translate [2,0,0],ligands;')
cmd.mdo(3,'translate [2,0,0],ligands;')
cmd.mdo(4,'translate [2,0,0],ligands;')
cmd.mdo(5,'translate [2,0,0],ligands;')
cmd.mdo(6,'translate [2,0,0],ligands;')
cmd.mdo(7,'translate [2,0,0],ligands;')
cmd.mdo(8,'translate [2,0,0],ligands;')
cmd.mdo(9,'translate [2,0,0],ligands;')
cmd.mdo(10,'translate [2,0,0],ligands;')
cmd.mdo(11,'translate [2,0,0],ligands;')
cmd.mdo(12,'translate [2,0,0],ligands;')
cmd.mdo(13,'translate [2,0,0],ligands;')
cmd.mdo(14,'translate [2,0,0],ligands;')
cmd.mdo(15,'translate [2,0,0],ligands;')
cmd.mdo(16,'translate [2,0,0],ligands;')
cmd.mdo(17,'translate [2,0,0],ligands;')
cmd.mdo(18,'translate [2,0,0],ligands;')
cmd.mdo(19,'translate [2,0,0],ligands;')
cmd.mdo(20,'translate [2,0,0],ligands;')
cmd.mdo(21,'translate [2,0,0],ligands;')
cmd.mdo(22,'translate [2,0,0],ligands;')
cmd.mdo(23,'translate [2,0,0],ligands;')
cmd.mdo(24,'translate [2,0,0],ligands;')
cmd.mdo(25,'translate [2,0,0],ligands;')
cmd.mdo(26,'translate [2,0,0],ligands;')
cmd.mdo(27,'translate [2,0,0],ligands;')
cmd.mdo(28,'translate [2,0,0],ligands;')
cmd.mdo(29,'translate [2,0,0],ligands;')
cmd.mdo(30,'translate [2,0,0],ligands;')
cmd.mdo(31,'translate [2,0,0],ligands;')
cmd.mdo(32,'translate [2,0,0],ligands;')
cmd.mdo(33,'translate [2,0,0],ligands;')
cmd.mdo(34,'translate [2,0,0],ligands;')
cmd.mdo(35,'translate [2,0,0],ligands;')
cmd.mdo(36,'translate [2,0,0],ligands;')
cmd.mdo(37,'translate [2,0,0],ligands;')
cmd.mdo(38,'translate [2,0,0],ligands;')
cmd.mdo(39,'translate [2,0,0],ligands;')
cmd.mdo(40,'translate [2,0,0],ligands;')
cmd.mdo(41,'translate [2,0,0],ligands;')
cmd.mdo(42,'orient')
cmd.util.mroll('42','222','1')
cmd.mdo(223,'translate [-2,0,0],ligands;')
cmd.mdo(224,'translate [-2,0,0],ligands;')
cmd.mdo(225,'translate [-2,0,0],ligands;')
cmd.mdo(226,'translate [-2,0,0],ligands;')
cmd.mdo(227,'translate [-2,0,0],ligands;')
cmd.mdo(228,'translate [-2,0,0],ligands;')
cmd.mdo(229,'translate [-2,0,0],ligands;')
cmd.mdo(230,'translate [-2,0,0],ligands;')
cmd.mdo(231,'translate [-2,0,0],ligands;')
cmd.mdo(232,'translate [-2,0,0],ligands;')
cmd.mdo(233,'translate [-2,0,0],ligands;')
cmd.mdo(234,'translate [-2,0,0],ligands;')
cmd.mdo(235,'translate [-2,0,0],ligands;')
cmd.mdo(236,'translate [-2,0,0],ligands;')
cmd.mdo(237,'translate [-2,0,0],ligands;')
cmd.mdo(238,'translate [-2,0,0],ligands;')
cmd.mdo(239,'translate [-2,0,0],ligands;')
cmd.mdo(240,'translate [-2,0,0],ligands;')
cmd.mdo(241,'translate [-2,0,0],ligands;')
cmd.mdo(242,'translate [-2,0,0],ligands;')
cmd.mdo(243,'translate [-2,0,0],ligands;')
cmd.mdo(244,'translate [-2,0,0],ligands;')
cmd.mdo(245,'translate [-2,0,0],ligands;')
cmd.mdo(246,'translate [-2,0,0],ligands;')
cmd.mdo(247,'translate [-2,0,0],ligands;')
cmd.mdo(248,'translate [-2,0,0],ligands;')
cmd.mdo(249,'translate [-2,0,0],ligands;')
cmd.mdo(250,'translate [-2,0,0],ligands;')
cmd.mdo(251,'translate [-2,0,0],ligands;')
cmd.mdo(252,'translate [-2,0,0],ligands;')
cmd.mdo(253,'translate [-2,0,0],ligands;')
cmd.mdo(254,'translate [-2,0,0],ligands;')
cmd.mdo(255,'translate [-2,0,0],ligands;')
cmd.mdo(256,'translate [-2,0,0],ligands;')
cmd.mdo(257,'translate [-2,0,0],ligands;')
cmd.mdo(258,'translate [-2,0,0],ligands;')
cmd.mdo(259,'translate [-2,0,0],ligands;')
cmd.mdo(260,'translate [-2,0,0],ligands;')
cmd.mdo(261,'translate [-2,0,0],ligands;')
cmd.mdo(262,'translate [-2,0,0],ligands;')
cmd.mdo(263,'orient')
cmd.util.mroll('264','442','1')
else:
showinfo('No ligands','There are no ligands in this PDB.')
cmd.orient(prefix)
colors = np.array([np.random.choice(np.arange(256, dtype=float), size=3) for dummy in range(binding_site_id)])
colors /= 255.0
residue_set = np.array(residue_set, dtype=str)
residue_rank_set = np.array(residue_rank_set, dtype=int)
binding_site_identifiers = np.array(binding_site_identifiers, dtype=int)
residue_identifiers = list(residue_identifiers)
for bs_id in np.arange(binding_site_id):
cmd.set_color("tmp_{}".format(bs_id), list(colors[bs_id]))
for entry_id in np.where(binding_site_identifiers == bs_id)[0]:
selected_residue = residue_set[entry_id]
selected_residue_rank = residue_rank_set[entry_id]
identifier_from_pdb = residue_identifiers[selected_residue_rank]
if re.findall("[a-zA-Z]+$", selected_residue)[0] != identifier_from_pdb[1]:
raise IndexError("The {}th residue in the provided pdb file ({}{}) is different from that in the simulations ({})!".format(entry_id+1,
identifier_from_pdb[0],
identifier_from_pdb[1],
selected_residue))
if identifier_from_pdb[2] != " ":
cmd.select("BSid{}_{}".format(bs_id, selected_residue), "chain {} and resid {} and (not name C+O+N)".format(identifier_from_pdb[2],
identifier_from_pdb[0]))
else:
cmd.select("BSid{}_{}".format(bs_id, selected_residue), "resid {} and (not name C+O+N)".format(identifier_from_pdb[0]))
cmd.show("spheres", "BSid{}_{}".format(bs_id, selected_residue))
cmd.set("sphere_scale", SCALES[entry_id], selection="BSid{}_{}".format(bs_id, selected_residue))
cmd.color("tmp_{}".format(bs_id), "BSid{}_{}".format(bs_id, selected_residue))
cmd.group("BSid{}".format(bs_id), "BSid{}_*".format(bs_id))
cmd.spectrum("count", selection="(protein)&e. c")
#preset.publication("protein")
cmd.show("spheres", "surface")
cmd.clip("atoms", 5, "all")
cmd.select("prot_int", "protein w. 5 of surface")
cmd.disable('prot_int')
cmd.select("surf_int", "surface w. 5 of protein")
cmd.disable('surf_int')
cmd.hide("everything", "surface")
cmd.show("spheres", "surf_int")
cmd.show("sticks", "((byres (prot_int))&(!(n;c,o,h|(n. n&!r. pro))))")
cmd.space('cmyk')
cmd.bg_color('black')
cmd.select("BackBone", "name c+ca+o+n")
cmd.select("SC_Carbon", "elem c and not BackBone")
cmd.color("grey60", "SC_Carbon")
cmd.disable('SC_Carbon')
############## OSTEOCALCIN STUFF ###############
cmd.color("red", "name OE11")
cmd.color("red", "name OE12")
cmd.color("red", "name OE21")
cmd.color("red", "name OE22")
cmd.remove("resn cys and name hg")
cmd.show("sticks", "resn cys and not BackBone")
cmd.show("sticks", "resn cys and name CA+HA")
###########################################
cmd.create("ProtObj", "protein")
cmd.hide("everything", "ProtObj")
cmd.show("surface", "ProtObj")
cmd.set('transparency', 0.65)
#cmd.set('cartoon_transparency',0.2)
def color_as(col, str):
hsv = (col, 1, 1)
rgb = hsv_to_rgb(hsv)
cmd.set_color("color" + str, rgb)
cmd.color("color" + str, str)
cmd.disable(str)
def show_mutations(offset=0):
obj_list = cmd.get_names('objects')
length = len(obj_list)
if (length < 2):
print 'Error! Not two models!'
sys.exit()
#Declare models
origin = obj_list[0]
mutate = obj_list[1]
#Get residues of structures
residues_dic = {'original_list': [], 'mutant_list': []}
#populate original list
cmd.iterate("(" + "model " + origin + " and name ca)",
"original_list.append((resi,resn))",
space=residues_dic)
print origin, residues_dic['original_list']
#populate mutant list
cmd.iterate("(" + "model " + mutate + " and name ca)",
"mutant_list.append((resi,resn))",
space=residues_dic)
print mutate, residues_dic['mutant_list']
#Superimpose structure
cmd.align(origin, mutate)
#Compare residues:check for amino acid length
if (abs(
len(residues_dic['original_list']) -
len(residues_dic['mutant_list'])) > 1):
print 'Unequal length of amino acids' #on is tolerated because of offset
sys.exit()
#Compare residues: find mutations
mutations = list()
select_origin = "(" + "model " + origin + " and resi 0" #select all atoms from model1 with the following residues ids
select_mutant = "(" + "model " + mutate + " and resi 0"
for x, y in zip(residues_dic['original_list'][int(offset):],
residues_dic['mutant_list']):
if (x[1] != y[1]):
#print x,y,' is different.'
mutations.append((x, y))
select_origin += '+' + str(int(x[0]))
select_mutant += '+' + str(int(y[0]))
select_origin += ")"
select_mutant += ")"
#prepare view
cmd.show("cartoon")
#Create surface
cmd.show("surface", "(Model " + origin + ")")
cmd.show("surface", "(Model " + mutate + ")")
cmd.set("transparency", 0.8)
cmd.set("surface_color", "white", "*")
#create objects of affected residues
cmd.create("original", select_origin, 0, 1)
cmd.create("mutate", select_mutant, 0, 1)
#Change vis of altered residues
cmd.color("red", "(Model original)")
cmd.color("blue", "(Model mutate)")
cmd.hide("everything", "(Model mutate)")
cmd.hide("everything", "(Model original)")
cmd.show("sticks", "(Model original)")
cmd.show("sticks", "(Model mutate)")
from pymol import cmd
from m2_7 import calc_gc
filename = "data/1buw.pdb"
cmd.load(filename)
cmd.hide("everything")
c = cmd.centerofmass("chain A")
cmd.origin(position=c)
cmd.center('origin')
print(cmd.get_position())
cmd.select(
"inside",
"chain A within {:.2f} of origin".format(calc_gc(filename, "chain A")))
cmd.select("outside", "not inside")
cmd.color("red", "inside")
cmd.color("blue", "outside")
cmd.show("sphere", "inside")
cmd.show("sphere", "outside")
(r, g, b) = (v, p, q)
else:
(r, g, b) = (v, v, v)
print "error, i not equal 1-5"
return [r, g, b]
def color_as(col, str):
hsv = (col, 1, 1)
rgb = hsv_to_rgb(hsv)
cmd.set_color("color" + str, rgb)
cmd.color("color" + str, str)
cmd.disable(str)
cmd.color("white", "resi 2171")
cmd.color("white", "resi 2172")
cmd.color("white", "resi 2173")
cmd.color("white", "resi 2174")
cmd.color("white", "resi 2175")
cmd.color("white", "resi 2176")
cmd.color("white", "resi 2177")
cmd.color("white", "resi 2178")
cmd.color("white", "resi 2179")
cmd.color("white", "resi 2180")
cmd.color("white", "resi 2181")
cmd.color("white", "resi 2182")
color_as(70, "resi 2183")
color_as(70, "resi 2184")
color_as(70, "resi 2185")
color_as(70, "resi 2186")
def color_grad(selection='',
item='b',
mode='hist',
gradient='bgr',
nbins=11,
sat=1,
value=1,
minimum='1',
maximum='1',
dummy='dummy_all',
hs=1,
he=1,
ss=1,
se=1,
vs=1,
ve=1,
colorname='init'):
"""
--- color_grad: color gradient tool for PyMOL ---
Author : Gregor Hagelueken
Program : Color_grad
Date : Oct 2007
Version : 0.1.0
Mail : [email protected]
This is a modified version of the color_b program by Robert L. Campbell & James Stroud
Literature:
DeLano, W.L. The PyMOL Molecular Graphics System (2002) DeLano Scientific, San Carlos, CA, USA. http://www.pymol.org
----------------------------------------------------------------------
----------------------------------------------------------------------
"""
nbins = int(nbins)
sat = float(sat)
value = float(value)
hs = float(hs)
he = float(he)
ss = float(ss)
se = float(se)
vs = float(vs)
ve = float(ve)
colorname = 'color_' + selection
nbins = int(maximum) - int(minimum) + 2
dummy = "dummy-" + selection
colname = "col" + selection
# make sure sat and value are in the range 0-1.0
sat = min(sat, 1.0)
sat = max(sat, 0.0)
value = min(value, 1.0)
value = max(value, 0.0)
# make sure lowercase
gradient.lower()
mode.lower()
# Sanity checking
if nbins == 1:
print "\n WARNING: You specified nbins=1, which doesn't make sense...resetting nbins=11\n"
nbins = 11
if mode not in ('hist', 'ramp'):
print "\n WARNING: Unknown mode ", mode, " -----> Nothing done.\n"
return
if selection == '':
print "\n USAGE: color_grad dimB, minimum=380, maximum=531, hs=0.3, he=0.25,ss=0.7,se=0.2,vs=1,ve=0.5\n"
return
elif gradient not in ('bgr', 'rgb', 'rainbow', 'reverserainbow', 'bwr',
'rwb', 'bmr', 'rmb', 'rw', 'wr', 'gw', 'wg', 'bw',
'wb', 'gy', 'yg', 'gray', 'grey', 'reversegray',
'reversegrey'):
print "\n WARNING: Unknown gradient: ", gradient, " -----> Nothing done.\n"
return
print "MODE, GRADIENT, NBINS:", mode, gradient, nbins
# get list of B-factors from selection
m = cmd.get_model(selection)
sel = []
b_list = []
if len(m.atom) == 0:
print "Sorry, no atoms selected"
else:
if item == 'b':
for i in range(len(m.atom)):
m.atom[i].b = m.atom[i].resi
b_list.append(m.atom[i].b)
elif item == 'q':
for i in range(len(m.atom)):
b_list.append(m.atom[i].q)
else:
print "Not configured to work on item %s" % item
return
cmd.load_model(m, dummy)
print selection
max_b = maximum
min_b = minimum
print "Minimum and Maximum B-values: ", min_b, max_b
#nbins = (max_b - min_b)
if mode == 'hist':
# check if minimum or maximum was specified and use the entered values
if minimum != '':
min_b = int(minimum) - 1
if maximum != '':
max_b = int(maximum) + 1
# histogram:
# color in bins of equal B-value ranges
# subtract 0.1 from the lowest B in order to ensure that the single
# atom with the lowest B value doesn't get omitted
bin_width = (max_b - min_b) / nbins
sel.append(selection + " and (%s = %4.4g" %
(item, min_b + bin_width) + ")")
for j in range(1, nbins):
#sel.append(selection + " and %s > %4.4g" % (item,min_b + j*bin_width))
sel.append(dummy + " and %s = %4.4g" %
(item, min_b + j * bin_width))
# call the function to create the gradient which returns a list of colours
colours = make_gradient(sel, gradient, nbins, sat, value, hs, he, ss,
se, vs, ve, colorname)
# do the colouring now
for j in range(nbins):
print "Color select: ", sel[j]
cmd.color(colours[j], sel[j])
sel = []
colours = []
cmd.load(url, 'orig')
cmd.select('origPA', 'chain A')
cmd.select('origPB1', 'chain B')
cmd.select('origPB2', 'chain C')
cmd.load('S009PB2_{0}.pdb'.format(structure, 'S009'))
cmd.super('S009', 'orig')
cmd.hide('everything')
cmd.show('cartoon')
# cmd.show('surface')
for c in ['origPA', 'origPB1', 'S009']:
cmd.show('surface', '{0}'.format(c))
cmd.remove('origPB2')
cmd.color('palegreen', 'origPA')
cmd.color('palecyan', 'origPB1')
cmd.color('white', 'S009')
cmd.orient()
### To get PB2 only
cmd.hide('everything', 'orig')
cmd.hide('surface', 'S009')
# cmd.show('cartoon', 'orig')
cmd.show('surface', 'S009')
###### END PREAMBLE
metric = 'topA549'
cmd.color('white', 'S009')
grids = ['donor', 'apolar', 'acceptor']
num = 0
surf_transparency = 0.2
if dirpath:
gfiles = [join(dirpath, g) for g in gfiles]
for t in threshold_list:
for i in range(len(grids)):
try:
cmd.load(r'%s' % (gfiles[i]), '%s_%s' % (grids[i], str(num)))
cmd.isosurface('surface_%s_%s_%s' % (grids[i], t, num),
'%s_%s' % (grids[i], num), t)
cmd.set('transparency', surf_transparency,
'surface_%s_%s_%s' % (grids[i], t, num))
cmd.color(colour_dict['%s' % (grids[i])],
'surface_%s_%s_%s' % (grids[i], t, num))
cmd.group('threshold_%s' % (t),
members='surface_%s_%s_%s' % (grids[i], t, num))
cmd.group('threshold_%s' % (t), members='label_threshold_%s' % (t))
except:
continue
try:
cmd.group('hotspot_%s' % (num), members='threshold_%s' % (t))
except:
continue
for g in grids:
cmd.group('hotspot_%s' % (num), members='%s_%s' % (g, num))
def setzeFarbe(self, event):
if ((self.selection != "") & (self.monograd == 'mono')):
if (self.colorsystem == 'rgb'):
col = []
#read RGB values from scales
r = int(self.ScaleRed.get())
g = int(self.ScaleGreen.get())
b = int(self.ScaleBlue.get())
rgbcolor = r, g, b
#Prepare a rgb tupel
col.append(rgbcolor)
#hexcolor for colorfields
hexcolor = self.RGBToHTMLColor(rgbcolor)
self.colorfield1.config(bg=hexcolor)
self.colorfield2.config(bg=hexcolor)
cmd.delete(self.selection + "_color")
cmd.set_color(self.selection + "_color", col[0])
cmd.color(self.selection + "_color", self.selection)
del col[0]
elif (self.colorsystem == 'hsv'):
col = []
#read HSV values from scales
h = float(self.ScaleRed.get())
s = float(self.ScaleGreen.get())
v = float(self.ScaleBlue.get())
#HSV to RGB and change from 1.0, 1.0, 1.0 format to 255,255,255 format
rgbcolor = colorsys.hsv_to_rgb(h, s, v)
r = 255 * rgbcolor[0]
g = 255 * rgbcolor[1]
b = 255 * rgbcolor[2]
#as above
rgbcolor = r, g, b
col.append(rgbcolor)
#hexcolor for colorfields
hexcolor = self.RGBToHTMLColor(rgbcolor)
self.colorfield1.config(bg=hexcolor)
self.colorfield2.config(bg=hexcolor)
cmd.delete(self.selection + "_color")
cmd.set_color(self.selection + "_color", col[0])
cmd.color(self.selection + "_color", self.selection)
del col[0]
elif ((self.selection != "") & (self.monograd == 'grad')):
if (self.colorsystem == 'rgb'):
col = []
#read RGB values from scales
r = int(self.ScaleRed.get())
g = int(self.ScaleGreen.get())
b = int(self.ScaleBlue.get())
rgbcolor = r, g, b
#Prepare a rgb tupel
col.append(rgbcolor)
#hexcolor for colorfields
hexcolor = self.RGBToHTMLColor(rgbcolor)
if (self.farbe12 == 'farbe1'):
self.colorfield1.config(bg=hexcolor)
self.farbe1 = rgbcolor
elif (self.farbe12 == 'farbe2'):
self.colorfield2.config(bg=hexcolor)
self.farbe2 = rgbcolor
elif (self.colorsystem == 'hsv'):
col = []
#read HSV values from scales
h = float(self.ScaleRed.get())
s = float(self.ScaleGreen.get())
v = float(self.ScaleBlue.get())
#HSV to RGB and change from 1.0, 1.0, 1.0 format to 255,255,255 format
rgbcolor = colorsys.hsv_to_rgb(h, s, v)
r = 255 * rgbcolor[0]
g = 255 * rgbcolor[1]
b = 255 * rgbcolor[2]
#as above
rgbcolor = r, g, b
col.append(rgbcolor)
#hexcolor for colorfields
hexcolor = self.RGBToHTMLColor(rgbcolor)
if (self.farbe12 == 'farbe1'):
self.colorfield1.config(bg=hexcolor)
self.farbe1 = rgbcolor
elif (self.farbe12 == 'farbe2'):
self.colorfield2.config(bg=hexcolor)
self.farbe2 = rgbcolor
def process_session(
ensemble_collector,
patterns,
group,
max_size,
plot,
plot_annot,
plot_class,
plot_method,
table,
base_root=None,
):
"""Main plugin code."""
results = {}
for pattern in sorted(patterns):
for path in glob(pattern):
if base_root is None:
root = pm.get_legal_name(splitext(basename(path))[0])
else:
root = base_root
results[root] = [], []
ensembles, clusters = results[root]
if group:
root = f"{group}.{root}"
else:
root = root
with disable_feedback("all", "warnings"):
with settings(group_auto_mode=1):
pm.load(path)
try:
collected_ensembles = list(ensemble_collector(max_size))
if len(collected_ensembles) == 0:
raise Exception("No ensembles found.")
except:
raise CmdException(f"File {path} is invalid.")
with settings(group_auto_mode=2):
pm.create(f"{root}.protein", "protein")
pm.delete("protein")
i = 0
for ensemble in collected_ensembles:
klass = ensemble.klass
if klass:
i += 1
pm.hide("sticks", ensemble.selection)
pm.show("line", ensemble.selection)
pm.util.cbas(ensemble.selection)
obj = f"{root}.{klass}.{i:03}"
pm.create(obj, ensemble.selection)
if hasattr(pm, "set_property"):
pm.set_property("Class", ensemble.klass, obj)
pm.set_property("S", ensemble.strength, obj)
pm.set_property("S (CS0)",
ensemble.clusters[0].strength, obj)
pm.set_property("CD",
ensemble.max_center_to_center, obj)
pm.set_property("MD", ensemble.max_dist, obj)
ensemble.selection = obj
ensembles.append(ensemble)
for i, cluster in enumerate(Cluster.collect_atlas()):
pm.hide("sticks", cluster.selection)
pm.show("line", cluster.selection)
pm.util.cbay(cluster.selection)
obj = f"{root}.CS.{i:03}_{cluster.strength:03}"
pm.create(obj, cluster.selection)
pm.delete(cluster.selection)
cluster.selection = obj
clusters.append(cluster)
pm.color("salmon", f"{root}.B.* or {root}.Bs.* {root}.Bl.*")
pm.color("red", f"{root}.D.* or {root}.Ds.* {root}.Dl.*")
pm.hide("lines", f"{root}.*")
pm.disable(f"{root}.CS")
pm.show("mesh", f"{root}.B.* or {root}.Bs.* {root}.Bl.*")
pm.show("mesh", f"{root}.D.* or {root}.Ds.* {root}.Dl.*")
pm.show("sticks", f"{root}.CS.*")
pm.util.cbac(f"{root}.CS.000_*")
pm.util.cbap(f"{root}.CS.001_*")
pm.util.cbay(f"{root}.CS.002_*")
pm.util.cbas(f"{root}.CS.003_*")
pm.util.cbaw(f"{root}.CS.004_*")
pm.util.cbab(f"{root}.CS.005_*")
pm.util.cbao(f"{root}.CS.006_*")
pm.util.cbag(f"{root}.CS.007_*")
pm.util.cbam(f"{root}.CS.008_*")
pm.util.cbak(f"{root}.CS.009_*")
pm.hide("nb_spheres", "*label")
pm.orient(root)
if plot:
roots = []
selections = []
for root in sorted(results):
for ensemble in results[root][0]:
roots.append(root)
selections.append(ensemble.selection)
if plot_class:
selections = [s for s in selections if "." + plot_class + "." in s]
matrix_over = np.zeros((len(selections), len(selections)))
for i, (root1, selection1) in enumerate(zip(roots, selections)):
for j, (root2, selection2) in enumerate(zip(roots, selections)):
if i >= j:
matrix_over[i][j] = fo_(selection1, selection2)
else:
matrix_over[i][j] = float('nan')
fig, ax = plt.subplots(1, 1)
sb.heatmap(
matrix_over,
vmax=1,
vmin=0,
yticklabels=selections,
xticklabels=selections,
annot=plot_annot,
cmap="YlGnBu",
ax=ax,
)
ax.set_title("fractional overlap")
ax.set_xticklabels(selections, rotation=45, ha="right")
plt.show()
if table:
tmpl = Template("""
<table>
<tr>
<th>Object</th>
<th>Class</th>
<th>S</th>
<th>S0</th>
<th>CD</th>
<th>MD</th>
</tr>
{% for root in results %}
{% for e in results[root][0] %}
<tr>
<td>{{ e.selection }}</td>
<td>{{ e.klass }}</td>
<td>{{ e.strength }}</td>
<td>{{ e.strength0 }}</td>
<td>{{ e.max_center_to_center | round(2) }}</td>
<td>{{ e.max_dist | round(2) }}</td>
</tr>
{% endfor %}
{% endfor %}
</table>
""")
_, path = tempfile.mkstemp(suffix=".html")
with open(path, "w") as fd:
fd.write(tmpl.render(results=results))
webbrowser.open(path)
return results
def colorObj(objName, colorScheme):
""" sets an molecule's color scheme
Arguments:
- objName: the object (molecule) to change
- colorScheme: name of the color scheme to use
for the object (should be either 'std' or one of the
color schemes defined in pymol.utils)
"""
if colorScheme:
if colorScheme == 'std':
# this is an adaptation of the cbag scheme from util.py, but
# with a gray carbon.
cmd.color("magenta", "(" + objName + ")", quiet=1)
cmd.color("oxygen", "(elem O and " + objName + ")", quiet=1)
cmd.color("nitrogen", "(elem N and " + objName + ")", quiet=1)
cmd.color("sulfur", "(elem S and " + objName + ")", quiet=1)
cmd.color("hydrogen", "(elem H and " + objName + ")", quiet=1)
cmd.color("gray", "(elem C and " + objName + ")", quiet=1)
elif hasattr(utils, colorScheme):
fn = getattr(utils, colorScheme)
fn(objName, quiet=1)
res = 1
else:
res = 0
return res
def redraw(self):
"""
Highlight the sidechains around the active mutation(s). Everything
this method adds to the scene is put in its own object, so that it can
be easily undone by the next call to redraw() or cleanup().
"""
cmd.refresh_wizard()
if not self.active_mutations:
return
wt_obj = self.wildtype_obj
mut_obj = self.mutant_obj
# wt_seles and mut_seles: lists containing individual pymol selection
# expressions for each residue that the user wants to see.
wt_seles = []
mut_seles = []
for muti in self.active_mutations:
wt_resi, wt_chain = self.aligned_resis[0][muti]
mut_resi, mut_chain = self.aligned_resis[1][muti]
if wt_resi is not None:
wt_seles.append('(resi {wt_resi} and chain {wt_chain})'.format(**locals()))
if mut_resi is not None:
mut_seles.append('(resi {mut_resi} and chain {mut_chain})'.format(**locals()))
# wt_sele and mut_sele: Pymol selection expressions that combine all
# the individual selections in wt_seles and mut_seles.
wt_sele = '({})'.format(' or '.join(wt_seles)) if wt_seles else 'none'
mut_sele = '({})'.format(' or '.join(mut_seles)) if mut_seles else 'none'
# env_sele: A pymol selection expression that specifies all which
# residues are close enough to the mutation(s) to be considered part of
# the "environment". This selection is actually a template, and needs
# to be formatted with either wt_obj or mut_obj before use.
h_sele = (
'(elem H and (neighbor elem C))' if self.show_polar_h else
'(elem H)')
env_sele = (
'(byres {{}} within {self.neighbor_radius} of '
'(({wt_obj} and {wt_sele}) or ({mut_obj} and {mut_sele})))'
'and not {h_sele}'.format(**locals()))
# Render the scene into the wt_env, mut_env, wt_hbonds, and mut_hbonds
# objects. Limiting ourselves to these objects makes it easy to redraw
# our comparisons without getting in the user's way, or vice versa.
initial_view = cmd.get_view()
cmd.delete('wt_env')
cmd.delete('mut_env')
cmd.delete('wt_hbonds')
cmd.delete('mut_hbonds')
cmd.create('wt_env', env_sele.format(wt_obj))
cmd.create('mut_env', env_sele.format(mut_obj))
# Hide the wildtype polar contacts by default, because I'm more often
# interested in the contacts being made in the design.
cmd.distance('wt_hbonds', 'wt_env', 'wt_env', mode=2)
cmd.distance('mut_hbonds', 'mut_env', 'mut_env', mode=2)
cmd.disable('wt_hbonds')
cmd.show_as('sticks', 'wt_env')
cmd.show_as('sticks', 'mut_env')
if self.wildtype_hilite != 'none':
cmd.color(self.wildtype_hilite, 'wt_env and {wt_sele} and elem C'.format(**locals()))
if self.mutant_hilite != 'none':
cmd.color(self.mutant_hilite, 'mut_env and {mut_sele} and elem C'.format(**locals()))
# Pan smoothly to the new scene.
cmd.set_view(initial_view)
cmd.zoom('mut_env', buffer=self.zoom_padding, animate=-1)
cmd.set_view (\
''' 0.847476959, 0.312563360, -0.429026186,\
0.428718925, -0.879621565, 0.206053212,\
-0.312964320, -0.358564079, -0.879461229,\
0.000346251, 0.000221314, -170.217346191,\
28.520931244, 7.739858627, 56.579563141,\
128.644897461, 212.033325195, -20.000000000''' )
cmd.set("transparency", "0.3")
cmd.set("surface_quality", "1")
cmd.select("nlobe", "resi 1:95")
cmd.select("clobe", "resi 96:150+178:277")
cmd.select("aloop", "resi 151:177")
cmd.color("limon", "nlobe")
cmd.color("bluewhite", "clobe")
cmd.color("deepsalmon", "aloop")
cmd.select("pocket", "resi 16+17+18+19+20+21+22+24+41+43+60+64+73+86+88+89+90+91+92+94+95+97+98+101+134+135+137+139+140+142+152+153+154+155+156+171+172+173+174+175+176+177+178+179+183+184+187+189+204+211+212+218+219")
cmd.show("surface", "pocket")
cmd.color("deepteal", "pocket")
cmd.hide("lines", "all")
cmd.show("cartoon", "all")
cmd.set("cartoon_fancy_helices", 1)
cmd.set("ray_trace_mode", 1)
cmd.set("two_sided_lighting", "on")
cmd.set("reflect", 0)
cmd.set("ambient", 0.5)
def color_h(selection='all'):
s = str(selection)
print(s)
cmd.set_color('color_ile', [0.996, 0.062, 0.062])
cmd.set_color('color_phe', [0.996, 0.109, 0.109])
cmd.set_color('color_val', [0.992, 0.156, 0.156])
cmd.set_color('color_leu', [0.992, 0.207, 0.207])
cmd.set_color('color_trp', [0.992, 0.254, 0.254])
cmd.set_color('color_met', [0.988, 0.301, 0.301])
cmd.set_color('color_ala', [0.988, 0.348, 0.348])
cmd.set_color('color_gly', [0.984, 0.394, 0.394])
cmd.set_color('color_cys', [0.984, 0.445, 0.445])
cmd.set_color('color_tyr', [0.984, 0.492, 0.492])
cmd.set_color('color_pro', [0.980, 0.539, 0.539])
cmd.set_color('color_thr', [0.980, 0.586, 0.586])
cmd.set_color('color_ser', [0.980, 0.637, 0.637])
cmd.set_color('color_his', [0.977, 0.684, 0.684])
cmd.set_color('color_glu', [0.977, 0.730, 0.730])
cmd.set_color('color_asn', [0.973, 0.777, 0.777])
cmd.set_color('color_gln', [0.973, 0.824, 0.824])
cmd.set_color('color_asp', [0.973, 0.875, 0.875])
cmd.set_color('color_lys', [0.899, 0.922, 0.922])
cmd.set_color('color_arg', [0.899, 0.969, 0.969])
cmd.color("color_ile", "(" + s + " and resn ile)")
cmd.color("color_phe", "(" + s + " and resn phe)")
cmd.color("color_val", "(" + s + " and resn val)")
cmd.color("color_leu", "(" + s + " and resn leu)")
cmd.color("color_trp", "(" + s + " and resn trp)")
cmd.color("color_met", "(" + s + " and resn met)")
cmd.color("color_ala", "(" + s + " and resn ala)")
cmd.color("color_gly", "(" + s + " and resn gly)")
cmd.color("color_cys", "(" + s + " and resn cys)")
cmd.color("color_tyr", "(" + s + " and resn tyr)")
cmd.color("color_pro", "(" + s + " and resn pro)")
cmd.color("color_thr", "(" + s + " and resn thr)")
cmd.color("color_ser", "(" + s + " and resn ser)")
cmd.color("color_his", "(" + s + " and resn his)")
cmd.color("color_glu", "(" + s + " and resn glu)")
cmd.color("color_asn", "(" + s + " and resn asn)")
cmd.color("color_gln", "(" + s + " and resn gln)")
cmd.color("color_asp", "(" + s + " and resn asp)")
cmd.color("color_lys", "(" + s + " and resn lys)")
cmd.color("color_arg", "(" + s + " and resn arg)")
def color_h2(selection='all'):
s = str(selection)
print(s)
cmd.set_color("color_ile2", [0.938, 1, 0.938])
cmd.set_color("color_phe2", [0.891, 1, 0.891])
cmd.set_color("color_val2", [0.844, 1, 0.844])
cmd.set_color("color_leu2", [0.793, 1, 0.793])
cmd.set_color("color_trp2", [0.746, 1, 0.746])
cmd.set_color("color_met2", [0.699, 1, 0.699])
cmd.set_color("color_ala2", [0.652, 1, 0.652])
cmd.set_color("color_gly2", [0.606, 1, 0.606])
cmd.set_color("color_cys2", [0.555, 1, 0.555])
cmd.set_color("color_tyr2", [0.508, 1, 0.508])
cmd.set_color("color_pro2", [0.461, 1, 0.461])
cmd.set_color("color_thr2", [0.414, 1, 0.414])
cmd.set_color("color_ser2", [0.363, 1, 0.363])
cmd.set_color("color_his2", [0.316, 1, 0.316])
cmd.set_color("color_glu2", [0.27, 1, 0.27])
cmd.set_color("color_asn2", [0.223, 1, 0.223])
cmd.set_color("color_gln2", [0.176, 1, 0.176])
cmd.set_color("color_asp2", [0.125, 1, 0.125])
cmd.set_color("color_lys2", [0.078, 1, 0.078])
cmd.set_color("color_arg2", [0.031, 1, 0.031])
cmd.color("color_ile2", "(" + s + " and resn ile)")
cmd.color("color_phe2", "(" + s + " and resn phe)")
cmd.color("color_val2", "(" + s + " and resn val)")
cmd.color("color_leu2", "(" + s + " and resn leu)")
cmd.color("color_trp2", "(" + s + " and resn trp)")
cmd.color("color_met2", "(" + s + " and resn met)")
cmd.color("color_ala2", "(" + s + " and resn ala)")
cmd.color("color_gly2", "(" + s + " and resn gly)")
cmd.color("color_cys2", "(" + s + " and resn cys)")
cmd.color("color_tyr2", "(" + s + " and resn tyr)")
cmd.color("color_pro2", "(" + s + " and resn pro)")
cmd.color("color_thr2", "(" + s + " and resn thr)")
cmd.color("color_ser2", "(" + s + " and resn ser)")
cmd.color("color_his2", "(" + s + " and resn his)")
cmd.color("color_glu2", "(" + s + " and resn glu)")
cmd.color("color_asn2", "(" + s + " and resn asn)")
cmd.color("color_gln2", "(" + s + " and resn gln)")
cmd.color("color_asp2", "(" + s + " and resn asp)")
cmd.color("color_lys2", "(" + s + " and resn lys)")
cmd.color("color_arg2", "(" + s + " and resn arg)")
from pymol import cmd, stored
cmd.load(
"/Users/meghan/Documents/PhD/GitHubProjects/v6_2018_Network/CompStrDefns/CompPDBs/1UYO.pdb"
)
cmd.hide("everything", "all")
cmd.color("wheat", "all")
cmd.select("Xstrand0", "resi 821-829 & chain X ")
cmd.color("white", "Xstrand0")
cmd.select("Xstrand1", "resi 840-852 & chain X ")
cmd.color("red", "Xstrand1")
cmd.select("Xstrand2", "resi 859-872 & chain X ")
cmd.color("orange", "Xstrand2")
cmd.select("Xstrand3", "resi 877-893 & chain X ")
cmd.color("purple", "Xstrand3")
cmd.select("Xstrand4", "resi 897-916 & chain X ")
cmd.color("yellow", "Xstrand4")
cmd.select("Xstrand5", "resi 920-941 & chain X ")
cmd.color("green", "Xstrand5")
cmd.select("Xstrand6", "resi 948-968 & chain X ")
cmd.color("cyan", "Xstrand6")
cmd.select("Xstrand7", "resi 974-996 & chain X ")
cmd.color("blue", "Xstrand7")
cmd.select("Xstrand8", "resi 999-1009 & chain X ")
def seq_diff(obj1, obj2, doColor=False):
if cmd.count_atoms(obj1 + ' and name CA') == 0:
print('%s is empty' % obj1)
return
if cmd.count_atoms(obj2 + ' and name CA') == 0:
print('%s is empty' % obj2)
return
if cmd.count_atoms(obj1 +
' and name CA') != cmd.count_atoms(obj2 +
' and name CA'):
print('Selections have different number of residues.')
return
stored.resn1, stored.resn2 = [], []
stored.resi1, stored.resi2 = [], []
stored.chain1, stored.chain2 = [], []
cmd.iterate(obj1 + ' and name CA', 'stored.resn1.append(resn)')
cmd.iterate(obj2 + ' and name CA', 'stored.resn2.append(resn)')
cmd.iterate(obj1 + ' and name CA', 'stored.resi1.append(resi)')
cmd.iterate(obj2 + ' and name CA', 'stored.resi2.append(resi)')
cmd.iterate(obj1 + ' and name CA', 'stored.chain1.append(chain)')
cmd.iterate(obj2 + ' and name CA', 'stored.chain2.append(chain)')
#print len(stored.resn1)
mutant_selection = []
for n1, n2, i1, i2, c1, c2 in zip(stored.resn1, stored.resn2, stored.resi1,
stored.resi2, stored.chain1,
stored.chain2):
if c1 == '':
c1 = '""'
if c2 == '':
c2 = '""'
#print 'Resi1: '+i1
#print 'Resi2: '+i2
if n1 != n2:
#print 'Mutation at resi: '+i2
mutant_selection.append('%s and resi %s and chain %s' %
(obj2, i2, c2))
if mutant_selection == '':
print('No mutations found')
#raise CmdException
total_selection = ''
total_color = ''
for m in mutant_selection:
total_selection += '(' + m + ') or '
total_color += '(' + m + ' and name C*) or '
total_selection = total_selection[:-4]
total_color = total_color[:-4]
cmd.select("%s_diff" % (obj2), total_selection)
if doColor:
cmd.color('%s' % doColor, total_color)
def promix(mobile,
target,
K=0,
prefix=None,
mobile_state=-1,
target_state=-1,
match='align',
guide=1,
quiet=1,
bsync=-1,
_self=cmd):
'''
DESCRIPTION
Finds rigid segments in two objects with different conformation.
Requires CSB, https://github.com/csb-toolbox/CSB
ARGUMENTS
mobile, target = string: atom selections
K = integer: Number of segments {default: guess}
prefix = string: Prefix of named segment selections to make
SEE ALSO
intra_promix
REFERENCE
Mixture models for protein structure ensembles
Hirsch M, Habeck M. - Bioinformatics. 2008 Oct 1;24(19):2184-92
'''
from numpy import asarray
from csb.statistics.mixtures import SegmentMixture as Mixture
from .querying import get_coords, get_object_name
K, guide, quiet, bsync = int(K), int(guide), int(quiet), int(bsync)
mobile_state, target_state = int(mobile_state), int(target_state)
if bsync < 0:
bsync = not quiet
if isinstance(target, str) and target.isdigit() and \
cmd.count_atoms('?' + target) == 0 and cmd.count_states(mobile) > 1:
print(' Warning: sanity test suggest you want "intra_promix"')
return intra_promix(mobile, target, prefix, 0, guide, quiet, bsync)
if guide:
mobile = '(%s) and guide' % (mobile)
target = '(%s) and guide' % (target)
cmd.color('gray', mobile)
obj = get_object_name(mobile)
mm = MatchMaker(mobile, target, match)
selection = mm.mobile
X = asarray([
get_coords(mm.mobile, mobile_state),
get_coords(mm.target, target_state),
])
if not bsync:
_promix(**locals())
else:
import threading
t = threading.Thread(target=_promix, kwargs=locals())
t.setDaemon(1)
t.start()
grids = ['donor', 'apolar', 'acceptor']
num = 0
surf_transparency = 0.2
if dirpath:
gfiles = [join(dirpath, g) for g in gfiles]
for t in threshold_list:
for i in range(len(grids)):
try:
cmd.load(r'%s' % (gfiles[i]), '%s_%s' % (grids[i], str(num)))
cmd.isosurface('surface_%s_%s_%s' % (grids[i], t, num),
'%s_%s' % (grids[i], num), t)
cmd.set('transparency', surf_transparency,
'surface_%s_%s_%s' % (grids[i], t, num))
cmd.color(colour_dict['%s' % (grids[i])],
'surface_%s_%s_%s' % (grids[i], t, num))
cmd.group('threshold_%s' % (t),
members='surface_%s_%s_%s' % (grids[i], t, num))
cmd.group('threshold_%s' % (t), members='label_threshold_%s' % (t))
except:
continue
try:
cmd.group('hotspot_%s' % (num), members='threshold_%s' % (t))
except:
continue
for g in grids:
cmd.group('hotspot_%s' % (num), members='%s_%s' % (g, num))
#cmd.zoom()
cmd.set("use_shaders", 1)
colors = ['red', 'green', 'blue', 'yellow', 'violet', 'cyan', \
'salmon', 'lime', 'pink', 'slate', 'magenta', 'orange', 'marine', \
'olive', 'purple', 'teal', 'forest', 'firebrick', 'chocolate', \
'wheat', 'white', 'grey' ]
for file in os.listdir("."):
if file.endswith(".pdb"):
n = os.path.splitext(file)[0]
cmd.load(file)
cmd.hide("all")
cmd.show("cartoon")
i = 4
for c in cmd.get_chains():
if (c and c.strip()):
print(n + " has chain " + c)
cmd.color(colors[i], "chain " + c)
else:
cmd.color(colors[i], "chain *")
i += 1
print("Saving " + file + " as " + n + ".png")
#cmd.png(n + ".png", 0, 0, 800)
###cmd.png(n + ".png", "3cm", "3cm", 600)
###cmd.png(n + ".png", 1200, 900, 300, 0, 0) #, 300, 0, 0)
cmd.delete(n)
#print("saved pngs")
#cmd.quit()
def dyndom(mobile,
target,
window=5,
domain=20,
ratio=1.0,
exe='',
transform=1,
quiet=1,
mobile_state=1,
target_state=1,
match='align',
preserve=0):
'''
DESCRIPTION
DynDom wrapper
DynDom is a program to determine domains, hinge axes and hinge bending
residues in proteins where two conformations are available.
http://fizz.cmp.uea.ac.uk/dyndom/
USAGE
dyndom mobile, target [, window [, domain [, ratio ]]]
'''
import tempfile, subprocess, os, shutil, sys
from .exporting import save_pdb_without_ter
window, domain, ratio = int(window), int(domain), float(ratio)
transform, quiet = int(transform), int(quiet)
mobile_state, target_state = int(mobile_state), int(target_state)
mm = MatchMaker('(%s) & polymer & state %d' % (mobile, mobile_state),
'(%s) & polymer & state %d' % (target, target_state),
match)
chains = cmd.get_chains(mm.mobile)
if len(chains) != 1:
print('mobile selection must be single chain')
raise CmdException
chain1id = chains[0]
chains = cmd.get_chains(mm.target)
if len(chains) != 1:
print('target selection must be single chain')
raise CmdException
chain2id = chains[0]
if not exe:
from . import which
exe = which('DynDom', 'dyndom')
if not exe:
print(' Error: Cannot find DynDom executable')
raise CmdException
else:
exe = cmd.exp_path(exe)
tempdir = tempfile.mkdtemp()
try:
filename1 = os.path.join(tempdir, 'mobile.pdb')
filename2 = os.path.join(tempdir, 'target.pdb')
commandfile = os.path.join(tempdir, 'command.txt')
infofile = os.path.join(tempdir, 'out_info')
save_pdb_without_ter(filename1, mm.mobile, state=mobile_state)
save_pdb_without_ter(filename2, mm.target, state=target_state)
f = open(commandfile, 'w')
f.write('title=out\nfilename1=%s\nchain1id=%s\nfilename2=%s\nchain2id=%s\n' \
'window=%d\ndomain=%d\nratio=%.4f\n' % (filename1, chain1id,
filename2, chain2id, window, domain, ratio))
f.close()
process = subprocess.Popen([exe, commandfile],
cwd=tempdir,
stderr=subprocess.STDOUT,
stdout=subprocess.PIPE)
for line in process.stdout:
if not quiet:
sys.stdout.write(line)
if process.poll() != 0:
raise CmdException('"%s" failed with status %d' %
(exe, process.returncode))
cmd.color('gray', mobile)
fixed_name = dyndom_parse_info(infofile, mm.mobile, quiet)
except OSError:
print(
'Cannot execute "%s", please provide full path to DynDom executable'
% (exe))
raise CmdException
finally:
if not int(preserve):
shutil.rmtree(tempdir)
elif not quiet:
print(' Not deleting temporary directory:', tempdir)
if transform and fixed_name is not None:
cmd.align(fixed_name, target)
