Python pymol.finish_launching函数代码示例

    def __init__(self,debug=0):
        #look for PYMOL_PATH
        import os
        import sys
        if sys.platform == "win32" :
            os.environ['PYMOL_PATH'] = "C:\Python26\lib\site-packages\pymol"
        import pymol
        print("ok launch pymol")
        pymol.pymol_argv[1] = '-qcGi'
        import __main__
#        __main__.pymol = pymol
        print(dir(__main__))
        print(__name__)
        pymol.finish_launching()
        import sys
        print("done")
        self.cmd = pymol.cmd
        self.Mols = {}
        self.pymol = pymol
        self.debug = debug
        self.viewmat = None#numpy.array(self.cmd.get_view(quiet=1))
        self.fragments = {'formamide':(3,1),
                        'acetylene':(2,0),
                        'formamide':(3,1),
                        'cyclobutane':(4,0),
                        'cyclopentane':(5,0),
                        'cyclopentadiene':(5,0),
                        'cyclohexane':(7,0),
                        'cycloheptane':(8,0),
                        'methane':(1,0),
                        'benzene':(6,0),
                        'sulfone':(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')
    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"

    def open_gui(self):
        """Open the PyMOL GUI."""

        # Use the PyMOL python modules.
        if self.exec_mode == 'module':
            # Open the GUI.
            pymol.finish_launching()
            self.open = True

        # Otherwise execute PyMOL on the command line.
        if self.exec_mode == 'external':
            # Test that the PyMOL binary exists.
            test_binary('pymol')

            # Python 2.3 and earlier.
            if Popen == None:
                raise RelaxError("The subprocess module is not available in this version of Python.")

            # Open PyMOL as a pipe.
            self.pymol = Popen(['pymol', '-qpK'], stdin=PIPE).stdin

        # Execute the command history.
        if len(self.command_history) > 0:
            self.exec_cmd(self.command_history, store_command=0)
            return

        # Test if the PDB file has been loaded.
        if hasattr(cdp, 'structure'):
            self.open_pdb()

def main():
    parser=argparse.ArgumentParser()
    
    parser.add_argument('-f', action='store', required=True, dest='pdbfile',
                    help='PDB file of protein-antibody complex')
  
    parser.add_argument('-d', action='store', required=True, dest='distance',
                    help='distance is more than 0')
    parser.add_argument('-c1', action='store', required=True, dest='chain_a',
                    help='distance is more than 0')
    parser.add_argument('-c2', action='store', required=True, dest='chain_b',
                    help='distance is more than 0')
    inputs=parser.parse_args()
    from os import path,access,R_OK
    chain_a='chain '+inputs.chain_a
    chain_b='chain '+inputs.chain_b
    pdbfile=os.getcwd()+'/interface_analyzer/pdbdata/'+inputs.pdbfile
    distance=inputs.distance
    if path.exists(pdbfile) and path.isfile(pdbfile) and access(pdbfile,R_OK):
        pass
    else:
        print "Your PDB file does not exist. Please check the path of your PDB file."
	sys.exit(1)
    print "Extracting out the residues with cut off with 4"
    pymol.finish_launching()
    pymol.cmd.load(pdbfile)
    pymol.cmd.remove('hydrogens')
    pymol.cmd.remove('solvent')
    pairwise_dist(inputs.pdbfile,chain_a,chain_b,float(distance),'P')
    pymol.cmd.delete(all)
    pymol.cmd.quit()

def cartoon( filename, name ):
    pymol.finish_launching()
    pymol.cmd.read_pdbstr( *name_check( filename, name ) )

    pymol.cmd.hide( "everything" )
    pymol.cmd.show( "cartoon" )
    pymol.cmd.spectrum()

def calc_rmsd_pymol(pdb1, pdb2, method):
    """Calculate rmsd using PyMOL. Two methods are available: align and fit

    See:

    -  Align: http://www.pymolwiki.org/index.php/Align
    -  Fit:   http://www.pymolwiki.org/index.php/Fit

    Align can return a list with 7 items:

    RMSD after refinement
    Number of aligned atoms after refinement
    Number of refinement cycles
    RMSD before refinement
    Number of aligned atoms before refinement
    Raw alignment score
    Number of residues aligned

    in this version of function, the function returns `RMSD before refinement`.

    Install on OSX: ``brew install homebrew/science/pymol`` and set ``PYTHONPATH`` to
    your PyMOL packages, .e.g ::

      PYTHONPATH=$PYTHONPATH:/opt/local/Library/Frameworks/Python.framework/Versions/2.7/lib/python2.7/site-packages

    If problem::

      Match-Error: unable to open matrix file '/opt/local/Library/Frameworks/Python.framework/Versions/2.7/lib/python2.7/site-packages/data/pymol/matrices/BLOSUM62'.

    then define ``PYMOL_PATH`` in your .bashrc, e.g.::

       export PYMOL_PATH=/opt/local/Library/Frameworks/Python.framework/Versions/2.7/lib/python2.7/site-packages/pymol/
     """

    try:
        import __main__
        __main__.pymol_argv = ['pymol', '-qc']
        import pymol  # import cmd, finish_launching
        pymol.finish_launching()
    except ImportError:
        print('calc_rmsd_pymol: you need to have installed PyMOL')
        sys.exit(0) # no error

    pymol.cmd.reinitialize()
    pymol.cmd.delete('all')
    pymol.cmd.load(pdb1, 's1')
    pymol.cmd.load(pdb2, 's2')
    if method == 'align':
        # experiments with align <https://pymolwiki.org/index.php/Align>
        # quiet = 0/1: suppress output {default: 0 in command mode, 1 in API}
        return  (pymol.cmd.align('s1', 's2',quiet=1, object='aln')[3],0) #, pymol.cmd.align('s1','s2')[4])
        #raw_aln = pymol.cmd.get_raw_alignment('aln')
        #print raw_aln
        #for idx1, idx2 in raw_aln:
        #    print '%s`%d -> %s`%d' % tuple(idx1 + idx2)
        #pymol.cmd.save('aln.aln', 'aln')

    if method == 'fit':
        return (pymol.cmd.fit('s1', 's2'), 'fit')

def main(sys_argv=sys.argv):
    #pdbCode = '1XFH'.lower()
    pdbCode = '2NWL'.lower()
    pymol.finish_launching()
    cmd.fetch(pdbCode)
    xml = get_pdbtm_xml(pdbCode)
    chains_dict = get_pdbtm_annotation(pdbCode, xml)
    highlight_molecule(chains_dict, pdbCode.lower())

    def export_png(self, rel_path, pdb_id, infos):
        """Uses pymol to export a png representing a PDB structure. The image
        displays the chains that contains the domains (cartoon) and the
        interacting residues (surface). THE CHOICE HAS BEEN MADE TO NOT
        HIGHLIGHT THE DOMAINS. """

        # extracts informations for the chain and the residues
        domain_1 = self._extract_info(infos, '1')
        domain_2 = self._extract_info(infos, '2')

        # gets informations
        chain_1 = domain_1['chain']
        chain_2 = domain_2['chain']
        residues_1 = '+'.join(domain_1['ids'])
        residues_2 = '+'.join(domain_2['ids'])

        # build the select command for pymol
        chain_1_obj = 'chain '+chain_1+' and (not resi '+residues_1+')'
        chain_2_obj = 'chain '+chain_2+' and (not resi '+residues_2+')'
        residues_1_obj = 'chain '+chain_1+' and resi '+residues_1
        residues_2_obj = 'chain '+chain_1+' and resi '+residues_2

        # run pymol without its gui
        pymol.pymol_argv = ['pymol','-qc']
        pymol.finish_launching()

        # the file
        pymol.cmd.load(rel_path, pdb_id)

        pymol.cmd.disable('all')
        pymol.cmd.enable(pdb_id)
        # background
        pymol.cmd.bg_color(color='white')
        pymol.cmd.hide('all')
        pymol.cmd.deselect()
        # objects
        pymol.cmd.create('chain_1', chain_1_obj)
        pymol.cmd.create('chain_2', chain_2_obj)
        pymol.cmd.create('res_1', residues_1_obj)
        pymol.cmd.create('res_2', residues_2_obj)
        # colors
        pymol.cmd.color('lightblue', 'chain_1')
        pymol.cmd.color('nitrogen', 'res_1')
        pymol.cmd.color('yelloworange', 'chain_2')
        pymol.cmd.color('red', 'res_2')
        # representation type
        pymol.cmd.show('cartoon', 'chain_1')
        pymol.cmd.show('cartoon', 'chain_2')
        pymol.cmd.show('surface', 'res_1')
        pymol.cmd.show('surface', 'res_2')
        # zoom
        pymol.cmd.create('final', 'chain_1 or chain_2 or res_1 or res_2')
        pymol.cmd.zoom('final')
        # export
        pymol.cmd.png(re.sub('.ent$', '.png', rel_path))

        # quit
        pymol.cmd.quit()

def loadPymol():
  sys.path.append('/share/apps/pymol/1.6.0.0/lib/python')
  import __main__
  __main__.pymol_argv = [ 'pymol', '-c'] # Quiet and no GUI
  import pymol
  pymol.finish_launching()
  cmd = pymol.cmd
  util = pymol.util
  return cmd, util

 def launchPyMol(self, pdbfile):
     """Open pdb in PyMOL"""
     import pymol
     # Call the function below before using any PyMOL modules.
     pymol.finish_launching()
     from pymol import cmd
     cmd.load(pdbfile)
     cmd.show_as('sticks')
     return

def renamechain(pdbfile,chainbefore,chainafter):
    dirname=os.getcwd()+'/interface_analyzer/'+pdbfile
    pdbfileselect=pdbfile.split('.')
    print "rename the chain name of pdb i order to make antibody'chain is H ro L"
    pymol.finish_launching()
    pymol.cmd.load(dirname)
    pymol.cmd.alter((chainbefore),chain=chainafter)
    pymol.cmd.save(dirname,((pdbfileselect[0]))) 
    pymol.cmd.delete('all')
    pymol.cmd.quit()
    print "rename name of chain has been done"

def startPyMOL(pdb):
    '''starts PyMOL for us.  Only for testing.  PyMOL should already be opened
    by InteractiveROSETTA'''
    import __main__
    __main__.pymol_argv = ["pymol", "-qhxi"]
    import pymol
    pymol.finish_launching()
    pymol.cmd.load(pdb)
    pymol.cmd.show_as('cartoon')
    pymol.cmd.color('purple')
    return pymol

def setup_pymol():
    """Sets up PyMOL for making animations."""
    pymol.finish_launching()  # Prevent threading errors
    # Configure global settings
    cmd.set('scene_buttons', 1)
    cmd.set('matrix_mode', 1)
    cmd.set('movie_panel', 1)
    # Configure quality settings
    cmd.mset("1 x500")
    cmd.set('ray_trace_frames', 1)
    cmd.viewport(800, 800)

def removesolvent(pdbfile):
    dirname=os.getcwd()+'/interface_analyzer/pdbdata/'+pdbfile
    pdbfileselect=pdbfile.split('.')
    print "remove solvent for pdb"
    pymol.finish_launching()
    pymol.cmd.load(dirname)
    pymol.cmd.remove('solvent')
    pymol.cmd.select('target',pdbfileselect[0])
    pymol.cmd.save(dirname,(('target')))
    pymol.cmd.delete('all')
    pymol.cmd.quit()
    print "remove solvent done"

def InitPymol():
    '''
    setup pymol so that it works right and plays nice with this program
    '''
    import pymol
    pymol.pymol_argv = ['pymol', '-q'] #c=command line (no gui), q=quiet (no messages)
    pymol.finish_launching()
    from pymol import cmd
    for switchon in ['retain_order','pdb_no_end_record','cartoon_cylindrical_helices']: #'pdb_retain_ids',
        cmd.set(switchon, 1)
    for switchoff in ['pdb_use_ter_records']:
        cmd.set(switchoff, 0)
    cmd.show_as('cartoon')