Ejemplo n.º 1
0
    def test(self):
        cmd.set('suspend_updates')
        cmd.set('depth_cue', 0)
        cmd.set('ambient', 1)
        cmd.set('specular', 0)
        cmd.set('stereo_angle', 10)
        cmd.pseudoatom()
        cmd.show_as('sphere')
        cmd.zoom()
        cmd.stereo('anaglyph')
        cmd.set('suspend_updates', 0)

        wh = (40, 40)
        cmd.draw(*wh, antialias=0)
        cmd.sync()

        img = self.get_imagearray(prior=1)
        self.assertEqual(wh, img.shape[:2])

        # ray tracing and shaders in PyMOL 1.7.6+:
        # 0xe50000
        # 0x00e5e5
        # -> delta=26 (0x1a)

        self.assertImageHasColor('0xff0000', img, delta=0x1a)
        self.assertImageHasColor('0x00ffff', img, delta=0x1a)
Ejemplo n.º 2
0
    def test(self):
        cmd.set('suspend_updates')
        cmd.set('depth_cue', 0)
        cmd.set('ambient', 1)
        cmd.set('specular', 0)
        cmd.set('stereo_angle', 10)
        cmd.pseudoatom()
        cmd.show_as('sphere')
        cmd.zoom()
        cmd.stereo('anaglyph')
        cmd.set('suspend_updates', 0)

        wh = (40, 40)
        cmd.draw(*wh, antialias=0)
        cmd.sync()

        img = self.get_imagearray(prior=1)
        self.assertEqual(wh, img.shape[:2])

        # ray tracing and shaders in PyMOL 1.7.6+:
        # 0xe50000
        # 0x00e5e5
        # -> delta=26 (0x1a)

        self.assertImageHasColor('0xff0000', img, delta=0x1a)
        self.assertImageHasColor('0x00ffff', img, delta=0x1a)
Ejemplo n.º 3
0
def nicecolor(method, selection='all'):
    """
DESCRIPTION

    color a selection with unique colors based on atom properties exposed by iterate

USAGE

    nicecolor method [, selection]

ARGUMENTS

    method = property that will be used as a method for coloring (e.g.: "resi")
    selection = selection to act upon
    """
    stored.tmp_dict = {}
    stored.r_choice = random.choice
    cmd.iterate(
        selection,
        f'stored.tmp_dict[{method}] = stored.r_choice(stored.nice_colors)')
    cmd.alter(selection, f'color = stored.tmp_dict[{method}]')
    cmd.sync()
    del stored.tmp_dict
    cmd.recolor()
    cmd.sync()
Ejemplo n.º 4
0
def nicesele(delete=None):
    """
DESCRIPTION

    easily select relevant groups of atoms in a martini system

USAGE

    nicesele [, delete]

ARGUMENTS

    delete = if set, will delete the selections instead of creating them
    """
    if delete:
        if delete == 'delete':
            for sel in stored.nice_selectors:
                cmd.delete(sel)
        else:
            print(
                'Unknown option. Type `nicesele delete` to delete all the pre-made selections'
            )
    else:
        for sel, logic in stored.nice_selectors.items():
            cmd.select(sel, logic)
    cmd.sync()
    # disable last selection to avoid accidental modifications to it
    cmd.deselect()
    cmd.sync()
Ejemplo n.º 5
0
def main():
    parser=argparse.ArgumentParser()
    parser.add_argument('-p', action='store', required=True, dest='pdbfile',
                    help='pathfile is a textfile of name of pdb')
    parser.add_argument('-l', action='store', required=True, dest='loop',
                    help='loop is an int number')
    inputs=parser.parse_args()
    pdbfile=inputs.pdbfile
    loop=int(inputs.loop)
    print "loop is %s "% loop
    dirname=os.getcwd()+'/interface_analyzer/pdbdata/'+pdbfile
    pdbfileselect=pdbfile.split('.')
    savefile=os.getcwd()+'/interface_analyzer/pdbdata/'+pdbfileselect[0]+'_antigen.pdb'
    print "remove antibody of complex,so can caculate the value of antigen sasa "
    pymol.finish_launching()
    if loop!=0:
        pymol.cmd.reinitialize()
    cmd.load(dirname)
    cmd.remove('hetatm')
    cmd.select('target1',pdbfileselect[0])
    cmd.save(dirname,(('target1')))
    cmd.delete('target1')
    cmd.remove('solvent')
    cmd.remove('hydrogens')
    cmd.remove('chain L+H')
    cmd.select('target',pdbfileselect[0])
    cmd.save(savefile,(('target')))
    cmd.delete(all)
    cmd.sync()
    cmd.quit()
    print "remove the antibody of complex have done"
Ejemplo n.º 6
0
def main():
    parser = argparse.ArgumentParser()
    parser.add_argument('-p',
                        action='store',
                        required=True,
                        dest='pdbfile',
                        help='pathfile is a textfile of name of pdb')
    parser.add_argument('-l',
                        action='store',
                        required=True,
                        dest='loop',
                        help='loop is an int number')
    parser.add_argument('-c',
                        action='store',
                        required=True,
                        dest='chain',
                        help='the chain number is needed')
    parser.add_argument('-c1',
                        action='store',
                        required=True,
                        dest='chain1',
                        help='the chain number is needed')
    inputs = parser.parse_args()
    pdbfile = inputs.pdbfile
    removechains = 'not chain ' + inputs.chain + '+' + inputs.chain1
    removechain = 'chain ' + inputs.chain
    loop = int(inputs.loop)
    print "loop is %s " % loop
    dirname = os.getcwd() + '/interface_analyzer/pdbdata/' + pdbfile
    pdbfileselect = pdbfile.split('.')
    savefile = os.getcwd(
    ) + '/interface_analyzer/pdbdata/' + pdbfileselect[0] + '_antigen.pdb'
    print "remove antibody of complex,so can caculate the value of antigen sasa "
    pymol.finish_launching()
    if loop != 0:
        pymol.cmd.reinitialize()
    cmd.fetch(pdbfileselect[0], async=0)
    #cmd.select('targetfile',pdbfileselect[0])
    #cmd.save(dirname,(('targetfile')))
    #cmd.delete(all)
    #cmd.load(dirname)
    cmd.remove(removechains)
    cmd.remove('solvent')
    cmd.remove('hydrogens')
    cmd.remove('hetatm')
    cmd.select('target1', pdbfileselect[0])
    cmd.save(dirname, (('target1')))
    cmd.remove('solvent')
    cmd.remove('hydrogens')
    cmd.remove('not ' + removechain)
    cmd.select('target', pdbfileselect[0])
    cmd.save(savefile, (('target')))
    cmd.delete(all)
    cmd.sync()
    cmd.quit()
    print "remove the antibody of complex have done"
Ejemplo n.º 7
0
def ray_tracer(width, height, scenes="all", ray=1, directory=""):
    """
	ray_tracer will call png for scenes in a pymol session.  All these scenes will be
	produced with the same dimensions.  By default, all scenes are generated with ray
	tracing turned on in the current directory.  Files will be named the same as their
	scene names.
	
	width, height = The width and height in pixels of the resulting images.
	scenes = A scene or pythonic list of scenes to raytrace (e.g. "scene1" or ["scene1", "scene2"]).  By default, do all scenes.
	raytrace = Should we raytrace?  Passed on to ray in png command.
	directory = By default, images will be saved in the current directory.  A relative path can be given
		here for a different directory to be used.
	"""

    #Check if 'all' happens to be a scene name.  If so, print an error message and quit.
    assert (
        "all" not in cmd.get_scene_list()
    ), "You have 'all' as a scene name.  This causes a conflict with ray_tracer.  Change the scene name."

    #The directory name must end in a forward / (unless it is an empty string).  If it doesn't, add one for the user
    if (directory != "" and directory[-1:] != "/"): directory = directory + "/"

    #Figure out which scenes to png
    #if scenes == all, get all scenes and use that as our list.
    if (scenes == 'all'):
        scene_list = cmd.get_scene_list()
    #if scenes is a list object, use that as our list.
    elif (isinstance(scenes, list)):
        scene_list = scenes
    #Otherwise, assume we have a string that corresponds to a scene name
    else:
        scene_list = [scenes]

    #Make sure that the scene_animation setting is set to 0, or changing view will not work.
    cmd.set("scene_animation", 0)

    #scene_list should now have a list of all the scenes to render.
    #Loop over scene_list and cmd.png each one.
    for scene in scene_list:
        #Check that the scene actually exists, or spit out an error.
        if (scene not in cmd.get_scene_list()):
            print("The scene " + scene +
                  " is not a scene in your pymol environment.  Skipping.")
            continue

        #Change to the appropriate scene.
        cmd.scene(scene)
        cmd.sync()
        #Figure out the full name of the output file.
        imgname = directory + scene + ".png"

        #Actually make the image.
        cmd.png(filename=imgname, width=width, height=height, ray=ray)
Ejemplo n.º 8
0
 def testPngExists(self, sync_in_main_thread, sync_in_thread):
     '''
     Save a PNG image with width/height specified and
     check if the file exists. a valid workaround would
     be to call sync(), but if sync() is called inside the
     thread, then it still doesnt work.  ideally we shouldnt
     need to call sync() at all, the png call should just do
     it
     '''
     cmd.pseudoatom('m1')
     cmd.show('spheres')
     with testing.mktemp('.png') as filename:
         th = threading.Thread(target=self._pngExistsAsync, args=[filename, sync_in_thread])
         th.start()
         th.join()
         if sync_in_main_thread:
             cmd.sync()
         self.assertTrue(os.path.exists(filename), 'png file not written')
Ejemplo n.º 9
0
    def roving_density(self, cleanup=0):
        if not cleanup:
            try:
                cmd.load("$PYMOL_DATA/demo/il2.pdb")
                cmd.set("suspend_updates", 1, quiet=1)
                cmd.remove("hydro")
                cmd.disable()
                cmd.enable("il2")
                cmd.map_new("map", "gaussian", "0.75", "il2")
                cmd.feedback("disable", "objectmesh", "actions")
                cmd.set("ribbon_color", "purple", "il2")
                cmd.set("roving_detail", 1)
                cmd.set("roving_origin", 1)
                cmd.set("stick_radius", 0.12, "il2")
                cmd.set("roving_sticks", 0)
                cmd.set("roving_polar_contacts", 0)
                cmd.set("line_width", "3")
                cmd.set("roving_map1_name", "map")
                cmd.isomesh("rov_m1", "map", 9999.0, "il2")
                cmd.color("density", "rov_m1")

                cmd.set_view ((\
          0.132852688,   -0.729740858,    0.670686543,\
          -0.228543565,    0.635894477,    0.737154961,\
          -0.964425683,   -0.251212329,   -0.082298420,\
          0.000062190,    0.000183226,  -58.861488342,\
          13.349151611,   -1.565427899,   22.383148193,\
          55.259441376,   63.259449005,    0.000000000 ))
            finally:
                cmd.set("suspend_updates", 0, quiet=1)
            cmd.refresh()
        else:
            cmd.set("roving_detail", 0)
            cmd.set("roving_map1_name", "")
            cmd.set("roving_polar_contacts", 7)
            cmd.set("roving_sticks", 6)
            cmd.delete("il2")
            cmd.delete("map")
            cmd.set("line_width", 1.5)
            cmd.refresh()
            cmd.set("roving_detail", 0)
            cmd.delete("rov_*")
            cmd.sync()
Ejemplo n.º 10
0
 def testPngExists(self, sync_in_main_thread, sync_in_thread):
     '''
     Save a PNG image with width/height specified and
     check if the file exists. a valid workaround would
     be to call sync(), but if sync() is called inside the
     thread, then it still doesnt work.  ideally we shouldnt
     need to call sync() at all, the png call should just do
     it
     '''
     cmd.pseudoatom('m1')
     cmd.show('spheres')
     with testing.mktemp('.png') as filename:
         th = threading.Thread(target=self._pngExistsAsync,
                               args=[filename, sync_in_thread])
         th.start()
         th.join()
         if sync_in_main_thread:
             cmd.sync()
         self.assertTrue(os.path.exists(filename), 'png file not written')
Ejemplo n.º 11
0
def set_chains(selection='all'):
    """
    alters chain identifiers based on segi and type
    """
    selection = f'{selection} and prot'
    stored.tmp_set = set()
    cmd.iterate(f'{selection}', f'stored.tmp_set.add(segi)')
    cmd.sync()
    # create dictionary to match each segi to a chain
    let = string.ascii_uppercase
    if len(let) > len(stored.tmp_set):
        chains = dict(zip(stored.tmp_set, let))
    else:
        chains = dict.fromkeys(stored.tmp_set, 'A')

    stored.chains = chains

    cmd.alter(selection, f'chain=stored.chains[segi]')
    cmd.sync()
Ejemplo n.º 12
0
 def roving_density(self,cleanup=0):
     if not cleanup:
         try:
             cmd.load("$PYMOL_DATA/demo/il2.pdb")
             cmd.set("suspend_updates",1,quiet=1)
             cmd.remove("hydro")
             cmd.disable()
             cmd.enable("il2")
             cmd.map_new("map","gaussian","0.75","il2")
             cmd.feedback("disable","objectmesh","actions")
             cmd.set("ribbon_color","purple","il2")
             cmd.set("roving_detail",1)
             cmd.set("roving_origin",1)
             cmd.set("stick_radius",0.12,"il2")
             cmd.set("roving_sticks",0)
             cmd.set("roving_polar_contacts",0)
             cmd.set("line_width","3")
             cmd.set("roving_map1_name","map")
             cmd.isomesh("rov_m1","map",9999.0,"il2")
             cmd.color("density","rov_m1")
             
             cmd.set_view ((\
       0.132852688,   -0.729740858,    0.670686543,\
       -0.228543565,    0.635894477,    0.737154961,\
       -0.964425683,   -0.251212329,   -0.082298420,\
       0.000062190,    0.000183226,  -58.861488342,\
       13.349151611,   -1.565427899,   22.383148193,\
       55.259441376,   63.259449005,    0.000000000 ))
         finally:
             cmd.set("suspend_updates",0,quiet=1)
         cmd.refresh()
     else:
         cmd.set("roving_detail",0)
         cmd.set("roving_map1_name","")
         cmd.set("roving_polar_contacts",7)
         cmd.set("roving_sticks",6)
         cmd.delete("il2")
         cmd.delete("map")
         cmd.set("line_width",1.5)
         cmd.refresh()
         cmd.set("roving_detail",0)
         cmd.delete("rov_*")
         cmd.sync()
Ejemplo n.º 13
0
def set_vdw(selection='all'):
    """
    alters vdw radii based on bead type provided by garnish
    """
    def alter_vdw(elem, vdw):
        vdw_patterns = {
            re.compile('[QPNCX][\w\d]|W'): 2.35,
            re.compile('S([QPNCX][\w\d]|W)'): 2.00,
            re.compile('T([QPNCX][\w\d]|W)'): 1.65,
        }
        for pattern, radius in vdw_patterns.items():
            if pattern.match(elem):
                return radius
        # TODO: if anything goes wrong, just return the original vdw for now
        return vdw

    stored.alter_vdw = alter_vdw

    cmd.alter(selection, 'vdw=stored.alter_vdw(elem, vdw)')
    cmd.sync()
Ejemplo n.º 14
0
def nice(style='clean', selection='all'):
    """
DESCRIPTION

    apply a nice preset for the visualization of a martini molecular system
    NOTE: ignores object names matching `*_elastics`

USAGE

    nice [style [, selection]]

ARGUMENTS

    style = one of clean|rainbow|balls (default='clean')
    selection (default='all')
    """
    # sanitize input
    if style not in stored.nice_set.keys():
        print(
            f'Error: {style} is not a valid option. Choose from: {list(stored.nice_set.keys())}'
        )
        return

    nicesele()
    cmd.set('stick_radius', 0.7)
    cmd.sync()

    for sel_type, commands in stored.nice_set[style].items():
        for command in commands.values():
            if command is not None:
                # run function with its arguments. All functions must have `selection` as
                # valid argument for this to work!
                command[0](*command[1:],
                           selection=f'{selection} and {sel_type}')

    # show elastics as lines once again
    cmd.show_as('lines', f'{selection} and *_elastics')
    cmd.color('orange', f'{selection} and *_elastics')
    cmd.set('line_width', 1)
Ejemplo n.º 15
0
def split(rule='molecules', selection='all'):
    """
DESCRIPTION

    split the system into multiple objects according to a specific rule

USAGE

    split [, rule [, selection]]

ARGUMENTS

    rule = one of groups|molecules (default='groups')
           groups: splits protein, lipids, solvent, nucleic
           molecules: every molecule in a different object (also chains)
    selection (default='all')
    """
    # sanitize input
    if rule not in ('groups', 'molecules'):
        print(
            f'Error: {rule} is not a valid option. Choose from: groups, molecules'
        )
        return

    nicesele()
    cmd.sync()

    if rule == 'groups':
        for obj in cmd.get_object_list(selection):
            groups = [
                sel for sel in ('prot', 'lip', 'solv', 'nucl')
                if cmd.count_atoms(f'{obj} and {sel}') > 0
            ]
            for sel in groups:
                cmd.create(f'{obj}_{sel}', f'{obj} and {sel}')
                cmd.sync()

    elif rule == 'molecules':
        for obj in cmd.get_object_list(selection):
            stored.tmp_set = set()
            cmd.iterate(f'{selection} and {obj}',
                        f'stored.tmp_set.add(int(segi))')
            cmd.sync()
            zeros = len(str(max(stored.tmp_set)))
            for mol_id in stored.tmp_set:
                cmd.create(f'{obj}_n{mol_id:0{zeros}}', f'segi {mol_id}')
Ejemplo n.º 16
0
 def testSync(self):
     cmd.sync()
Ejemplo n.º 17
0
Archivo: stir.py Proyecto: brisvag/stir
def main():
    """
    parses arguments user input and initializes stir based on user input
    provides help for usage
    """
    parser = HelpfulParser(
        prog='stir',
        formatter_class=argparse.RawDescriptionHelpFormatter,
        add_help=False,
        description=
        'A python wrapper for pymol and several helpful tools and scripts\n'
        'mainly focused on martini coarse-grained trajectories.\n\n'
        'The accepted file formats are:\n'
        '- structure: gro, pdb\n'
        '- scene: pse\n'
        '- topology: top, itp, tpr\n'
        '- trajectory: xtc',
        epilog='Examples:\n'
        '\tstir system.gro topol.top md.xtc\n'
        '\tstir system.gro --keep-water -r supercell 3,3,1\n'
        '\tstir system.gro topol.tpr --pymol -qi myscript.pml',
    )

    files_group = parser.add_argument_group('file arguments')
    files_group.add_argument(
        dest='files',
        action=FilesAction,
        nargs='+',
        help=
        'a structure or scene file is required. Topology files allow for topology '
        'reconstruction. Trajectory files are also accepted. Order does not matter'
    )

    opt_group = parser.add_argument_group('optional stir arguments')
    opt_group.add_argument(
        '--keep-water',
        dest='keepwater',
        action='store_true',
        help='do not delete waters from the system. Decreases performance')
    opt_group.add_argument('-g',
                           '--gmx',
                           dest='gmx',
                           type=str,
                           default=None,
                           help='path to the gromacs executable')
    opt_group.add_argument(
        '-r',
        '--run-tool',
        dest='runtool',
        metavar='token',
        type=str,
        default=[],
        nargs='*',
        action='append',
        help='a command to be run after loading. (e.g.: supercell 3,3,1). '
        'Can be specified multiple times')

    gar_group = parser.add_argument_group('optional garnish arguments')
    gar_group.add_argument(
        '--no-fix',
        dest='nofix',
        action='store_false',  # store false!
        help='disable the atom-id-based fix for the elastic network in garnish '
        '(use if your system has messy, non-sequential numbering.')
    gar_group.add_argument(
        '--no-prot',
        dest='noprot',
        action='store_false',  # store false!
        help=
        'do not guess protein backbone beads (use if normal guessing makes mistakes'
    )
    gar_group.add_argument(
        '--no-garnish',
        dest='nogarnish',
        action='store_true',
        help='do not run garnish on the system (use with atomistic systems)')

    traj_group = parser.add_argument_group('optional trajectory arguments')
    traj_group.add_argument(
        '-s',
        '--skip',
        dest='skip',
        metavar='n',
        type=int,
        default=1,
        help=
        'load trajectory frames skipping this interval. Useful to reduce memory load'
    )
    traj_group.add_argument(
        '-b',
        '--begin',
        dest='begin',
        metavar='frame',
        type=int,
        default=1,
        help=
        'first frame to load from trajectory. Only acts on first trajectory file'
    )
    traj_group.add_argument(
        '-e',
        '--end',
        dest='end',
        metavar='frame',
        type=int,
        default=-1,
        help=
        'last frame to load from trajectory. Only acts on last trajectory file'
    )
    traj_group.add_argument('-m',
                            '--max',
                            dest='max',
                            metavar='n',
                            type=int,
                            default=0,
                            help='maximum number of frames to load')

    more_group = parser.add_argument_group('pymol arguments')
    more_group.add_argument(
        '-p',
        '--pymol',
        dest='pymol',
        default=[],
        nargs=argparse.REMAINDER,
        help='all following arguments will be passed directly to pymol. '
        'Accepts options and .pml scripts')

    help_group = parser.add_argument_group('info')
    help_group.add_argument('-h',
                            '--help',
                            action='help',
                            help='show this help message and exit')
    help_group.add_argument('-V',
                            '--version',
                            action='version',
                            version=f'%(prog)s {__version__}')

    args = parser.parse_args()

    struct = args.files['struct']
    scene = args.files['scene']
    topol = args.files['topol']
    traj = args.files['traj']

    # make sure we only have 1 structure OR scene file and at most one topol
    if not bool(struct) ^ bool(scene):  # not xor
        parser.error('you must provide either a structure or scene file')
    elif len(struct) > 1 or len(scene) > 1 or len(topol) > 1:
        parser.error(
            'only one system can be opened at once... for now!')  # TODO?

    # sanitize trajectory args
    if args.skip < 1:
        args.skip = 1
    if args.begin < 1:
        args.begin = 1
    if args.end < 1 and args.end != -1:
        args.end = 1
    if args.max < 0:
        args.max = 0

    pymol_args = []
    scripts = []
    for arg in args.pymol:
        p = clean_path(arg)
        if p.suffix in ('.pml', '.py'):
            if not p.is_file():
                raise FileNotFoundError(f'{p} does not exist')
            scripts.append(str(p))
        else:
            pymol_args.append(str(p))

    # initialize pymol
    __main__.pymol_argv = ['pymol'] + pymol_args
    pymol.finish_launching()

    # run pymolrc and load all the stir tools
    config.pymolrc()
    view.load()
    supercell.load()
    render.load()
    edit.load()

    # load garnish
    garnish.extend_garnish()
    cmd.sync()

    # open the structure
    if scene:
        cmd.load(scene[0])
    elif struct:
        cmd.load(struct[0])
    cmd.sync()
    # get the loaded object's name, so we can load the traj into it as new states
    sys_obj = cmd.get_object_list()[0]

    # load trajectories, leaving out waters if not asked for
    if traj:
        skip = args.skip
        max_states = args.max
        selection = 'all'
        if not args.keepwater:
            selection = 'not resname W+WN'
        config.trajectory()
        for i, t in enumerate(traj):
            cmd.sync()
            start = 1
            if i == 0:
                start = args.begin
            stop = -1
            if i == len(traj) - 1:
                stop = args.end
            if args.max != 0:
                max_states = args.max - cmd.count_states()
                if max_states < 1:
                    break
            cmd.load_traj(t,
                          sys_obj,
                          interval=skip,
                          start=start,
                          stop=stop,
                          max=max_states,
                          selection=selection)
        cmd.sync()

    # also, delete waters from first frame
    if not args.keepwater:
        cmd.remove('resname W+WN')
        cmd.sync()

    if not args.nogarnish:
        # sanitize topol
        if not topol:
            topol = [None]
        garnish.garnish(file=topol[0],
                        gmx=args.gmx,
                        fix_elastics=args.nofix,
                        guess_prot=args.noprot,
                        show=False)
        cmd.sync()

        # load garnish data into pymol
        view.nicesele()
        cmd.sync()
        view.set_vdw()
        cmd.sync()
        view.set_chains()
        cmd.sync()

        # run nice with the default settings, or with balls if no topol was given
        view.nice()
        cmd.sync()

    # finally run user-requested tools
    for tool in args.runtool:
        command = ' '.join(tool)
        cmd.do(command)
        cmd.sync()
    # and user-provided scripts
    for scr in scripts:
        cmd.run(scr)
        cmd.sync()

    # add command for simple help function
    cmd.extend('stir', stir_help)

    # print some help after everything is loaded
    stir_help()
    cmd.sync()
Ejemplo n.º 18
0
 def _pngExistsAsync(self, filename, sync_in_thread):
     cmd.png(filename, width=100, height=100, ray=0)
     cmd.draw()
     if sync_in_thread:
         cmd.sync()
Ejemplo n.º 19
0
def cheese(render_type,
           savefile=None,
           duration=5,
           mode='ray',
           width=1920,
           height=1080):
    """
DESCRIPTION

    loads nice settings for rendering and  take a picture or records a movie of the trajectory.
    Before running, position the camera to have a good point of view.

USAGE

    cheese render_type [, savefile [, duration [, mode [, width [, height]]]]]

ARGUMENTS

    render_type = one of:
        - set: only load render settings
        - snap: take a snapshot of the current view
        - traj: record the whole trajectory
        - bullettime: make a whole revolution around the z axis
    savefile = file name to use to save the movie, without extension. If not given,
               the movie won't be save but only shown (default=None)
    duration = duration in seconds of the final movie (default=5)
    mode = set to 'draw' to disable ray tracing (default='ray')
    width = width of the movie in pixel (default=1920)
    height = height of the movie in pixel (default=1080)
    """
    duration = int(duration)

    #    # store settings for later restoration
    #    store_settings.load()
    #    cmd.sync()
    #    settings_file = '/tmp/stir_settings.py'
    #    cmd.do(f'store_settings {settings_file}')

    # load nice settings for rendering
    config.rendering()
    cmd.sync()

    def init_movie():
        cmd.mdelete()
        cmd.mview('reset')
        frames = duration * 30
        cmd.mset(f'1x{frames}')
        return frames

    # only load settings
    if render_type == 'set':
        return
    # take a simple picture
    elif render_type == 'snap':
        cmd.ray(width=width, height=height)
    # make a still movie of the whole trajectory
    elif render_type == 'traj':
        frames = init_movie()
        cmd.mview('store', 1, state=1)
        cmd.sync()
        states = cmd.count_states()
        cmd.mview('store', frames, state=states)
        cmd.sync()
        cmd.mview('reinterpolate')
        cmd.sync()
    # make a movie rotating 360 around the z axis
    elif render_type == 'bullettime':
        frames = init_movie()
        cmd.mview('store', 1)
        cmd.mview('store', frames)
        # TODO: moving objects seems a bit hacky. Any better solution?
        for obj in cmd.get_object_list():
            cmd.mview('store', object=obj)
            cmd.sync()
        for i in range(4):
            frame = int(frames * (i + 1) / 4)
            cmd.frame(frame)
            cmd.sync()
            for obj in cmd.get_object_list():
                cmd.rotate('z', angle=-90, camera=0, object=obj)
                cmd.sync()
                cmd.mview('store', object=obj)
                cmd.sync()
                cmd.mview('reinterpolate', object=obj, power=1)
                cmd.sync()
        cmd.mview('reinterpolate')
        cmd.sync()
    else:
        raise ValueError(
            f'{render_type} is not a valid argument. See `help cheese`.')

    # save if required, otherwise just play it
    if savefile:
        if render_type in (
                'traj',
                'bullettime',
        ):
            cmd.viewport(width, height)
            movie.produce(f'{savefile}.mp4',
                          mode=mode,
                          encoder='ffmpeg',
                          quality=100)
        elif render_type in ('snap', ):
            cmd.png(f'{savefile}.png', dpi=300)
        cmd.sync()
    else:
        if render_type in (
                'traj',
                'bullettime',
        ):
            cmd.mplay()
        elif render_type in ('snap', ):
            pass
Ejemplo n.º 20
0
 def _pngExistsAsync(self, filename, sync_in_thread):
     cmd.png(filename, width=100, height=100, ray=0)
     cmd.draw()
     if sync_in_thread:
         cmd.sync()
Ejemplo n.º 21
0
def main(*args, **kwargs):
    parser = argparse.ArgumentParser(prog='mt_pymol')

    parser.add_argument(
        dest='struct',
        type=valid_str,
        help='gro or similar file containing a martini structure')
    parser.add_argument(dest='topol',
                        type=valid_top,
                        default=None,
                        nargs='?',
                        help='top or tpr file with the topology of the system')
    parser.add_argument(
        dest='traj',
        type=valid_traj,
        default=None,
        nargs='*',
        help='corresponding trajectory file. If multiple files are given, '
        'they are concatenated')
    parser.add_argument(
        '-s',
        '--skip',
        dest='skip',
        type=int,
        default=1,
        help='when loading a trajectory, load frames with this rate')
    parser.add_argument('-g',
                        '--gmx',
                        dest='gmx',
                        type=str,
                        default=None,
                        help='path to the gromacs executable')
    parser.add_argument(
        '--keepwater',
        dest='keepwater',
        action='store_true',
        help='do not delete waters from the system. Decreases performance')
    # TODO: add more options (load_traj start/end...)
    # TODO: passing arguments to pymol

    args = parser.parse_args()

    # check if there's enough memory to load the requested traj and warn the user if needed
    if args.traj:
        freemem = psutil.virtual_memory().available
        traj_size = 0
        for traj in args.traj:
            traj_size += os.path.getsize(clean_path(traj))
        water_ratio = 1
        if not args.keepwater:
            # TODO: VERY arbitrary number. When garnish's parsing is a module, use that!
            #       EDIT: I will probably leave it like this. Unnecessary and complex to use parse_tpr
            water_ratio = 1 / 2
        # check if there's enough free memory: 5 is based on some testing
        if freemem < 5 * (traj_size / args.skip):
            ok = False
            inp = input(
                'WARNING: You may not have enough free memory to open this big trajectory.\n'
                'Consider using the trajectory options (-s, ...).\n'
                'Otherwise, continue at your own risk ;) [y/N] ')
            while not ok:
                if inp.lower() in ['yes', 'y']:
                    ok = True
                elif inp.lower() in ['no', 'n']:
                    parser.print_help()
                    exit(0)
                else:
                    print(f'"{inp}" is not a valid choice. [y/N]')

    # initialize pymol
    __main__.pymol_argv = ['pymol']
    pymol.finish_launching()

    # run pymolrc and load all the mtools
    config.pymolrc()
    mt_nice.load()
    mt_supercell.load()
    mt_movie.load()

    # load garnish
    garnish.extend_garnish()
    cmd.sync()

    # open the structure
    cmd.load(clean_path(args.struct))
    cmd.sync()
    # get the loaded object's name, so we can load the traj into it as new states
    sys_obj = cmd.get_object_list()[0]

    # load trajectories
    if args.traj:
        config.trajectory()
        for traj in args.traj:
            cmd.sync()
            cmd.load_traj(clean_path(traj), sys_obj, interval=args.skip)
        cmd.sync()

    # TODO: "selection" in load_traj seems not to work as planned. Can we get it to work?
    #       Other option: call trjconv to get rid of the waters before loading
    # delete waters, unless they are needed
    if not args.keepwater:
        cmd.remove('resname W or resname WN')
        cmd.sync()

    # run garnish with as many arguments as we got
    garnish_args = []
    if args.topol:
        garnish_args.append(clean_path(args.topol))
    if args.gmx:
        garnish_args.append(f'gmx={args.gmx}')
    garnish_args = ', '.join(garnish_args)

    cmd.do(f'garnish {garnish_args}')
    cmd.sync()

    # run mt_nice with the `clean` setting
    cmd.do(f'mt_nice not *_elastics')
    cmd.sync()

    # print some help after everything is loaded
    mt_help = '''
    Martini Tools functions:

    - garnish
    - mt_nice, mt_sele, mt_color
    - mt_supercell
    - mt_movie
    '''
    cmd.sync()
    print(mt_help)
Ejemplo n.º 22
0
def visualize_path((path, freq, pdb, outfile)):
    nodes = path.split('=>')
    save_pse = True

    #print outfile
    #print freq
    #sys.exit()
    #print nodes
    node_color = sns.color_palette("Reds", n_colors=len(nodes))
    node_color.reverse()
    #print node_color
    cmd.reinitialize()
    cmd.load(pdb)
    cmd.hide("everything")
    #    cmd.show("ribbon")
    cmd.show("cartoon")
    #resa = re.sub(r':\w', ':', nodes[0])
    (chain, resnum) = re.split(':\w', nodes[0])
    a = "chain {} and resi {} and name CA".format(chain, resnum)
    cmd.show("spheres", a)

    colorname = "color" + str(0)
    cmd.set_color(colorname, node_color[0])
    cmd.color(colorname, a)
    cmd.label(a, '" %s:%s" % (resi, resn)')
    cmd.set("label_color", "red", a)
    #cmd.label(a, '"%s" % (resi)')
    for i in range(1, len(nodes)):

        #resb = re.sub(r':\w', ':', nodes[i])
        (chain, resnum) = re.split(':\w', nodes[i])
        b = "chain {} and resi {} and name CA".format(chain, resnum)
        #print a,b
        cmd.bond(a, b)
        cmd.set_bond("line_width", 5, a, b)
        cmd.set_bond("line_color", "red", a, b)
        cmd.show("lines", a)
        cmd.show("spheres", a)

        cmd.show("lines", b)
        cmd.show("spheres", b)
        colorname = "color" + str(i)
        cmd.set_color(colorname, node_color[i])
        cmd.color(colorname, b)
        #cmd.label(b,'" %s:%s" % (resi, resn)')
        cmd.label(b, '" %s%s" % (one_letter[resn],resi)')
        #cmd.label(b, '"%s" % (resi)')
        a = b
    #cmd.color(node_color[len)],b)
    #cmd.space("cmyk")
    cmd.set("ray_shadow", "off")
    #cmd.bg_color("white")
    #cmd.label_position([3,2,1])
    cmd.set("label_position", (2, 2, 2))
    sele = "chain A and resi 131 and not name H*"
    cmd.show("sticks", sele)

    norm_factor = freq[nodes[0]]

    node_freqs = {k: freq[k] for k in nodes}
    #print node_freqs
    #print freq[nodes]
    #print sorted(node_freqs.values())
    node_freq_min = min(node_freqs.values())
    #print node_freq_min
    #sys.exit()

    scale_cutoff = min(0.25, min(node_freqs.values()) / norm_factor)

    #print nodes
    #print node_freqs
    #print freq
    #sys.exit()

    for res in freq.keys():
        scale = freq[res] / norm_factor
        #print res,freq[res],scale,scale_cutoff
        if scale > scale_cutoff:
            (chain, resnum) = re.split(':\w', res)
            sele = "chain {} and resi {} and name CA".format(chain, resnum)
            cmd.show("spheres", sele)
            cmd.set("sphere_scale", scale, selection=sele)
            if not res in nodes:  #give residue not on highest freq path a different color
                last_color = len(nodes) - 1
                #colorname="color"+str(last_color)
                colorname = "grey60"  #color" + str(last_color)
                cmd.color(colorname, sele)
                cmd.label(sele, '" %s%s" % (one_letter[resn],resi)')

    cmd.util.cnc(sele)
    #cmd.center("chain A")
    cmd.deselect()
    ### cut below here and paste into script ###
    cmd.set_view([\
              0.354133159,   -0.915425777,    0.191264138,\
              -0.626513124,   -0.384070098,   -0.678214610,\
              0.694314659,    0.120348796,   -0.709537089,\
              -0.000188543,   -0.000061929, -119.472831726,\
              33.501632690,   81.432159424,  143.041992188,\
              87.118530273,  151.834289551,  -20.000000000\
              ])

    ### cut above here and paste into script ###

    #outfile="{}cluster{}-{}.png".format(outfolder,cut,freq)
    # if ray:
    #     cmd.ray()
    #     cmd.sync(10)
    cmd.save(outfile)
    cmd.sync(10)
    if save_pse:
        outfile_pse = re.sub('.png', '.pse', outfile)
        cmd.save(outfile_pse)
        cmd.sync(10)
Ejemplo n.º 23
0
 def load_traj(*args, **kwargs):
     cmd.set('defer_builds_mode', 3)
     cmd.sync()
     cmd.load_traj(*args, **kwargs)
Ejemplo n.º 24
0
 def testSync(self):
     cmd.sync()
Ejemplo n.º 25
0
def refresh():
    cmd.sync()
    cmd.refresh()
    time.sleep(0.1)
        # set nice scene
        obj_list = cmd.get_object_list()
        cmd.set("pdb_retain_ids", 0)
        offset = 0
        for i, obj in enumerate(obj_list):
            cmd.alter(obj, "chain=" + str(i))  #fix chain
            cmd.alter(obj, "resi=" + str(i))  #fix res numbers
            cmd.alter(obj, "ID=ID+" + str(offset))  #generate unique IDS
            offset = len(cmd.get_model(obj).atom)

            if (obj == "O71"):
                cmd.alter(obj, "resn=\"O71\"")  #a very special case

            cmd.alter(obj,
                      "resn=resn.replace(\"_\", \"T\")")  #replace underscores
        cmd.sync()
        cmd.save(out_pdb_path)
        print(out_pdb_path)

        ## GET ATOMS
        atom_list = up.pymol_selection_to_atom_list("all")

        ## Filtering for rings
        try:
            RingFilter = Filter.RingFilter(atom_list)
            pdb_blocks = [
                cmd.get_pdbstr(obj) for obj in cmd.get_object_list()
            ]  #u.convert_atoms_to_pdb_molecules(atom_list)
            RingFilter.get_args(lambda x: (pdb_blocks))
            filtered_atoms = RingFilter.filter()