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src/p/y/Pymol-script-repo-HEAD/modules/ADT/AutoDockTools/Utilities24/summarize_results4.py   Pymol-script-repo(Download)
        #add number of atoms and number of torsions to output string and depth of torsion tree
        #ostr += "%4d,%2d" %(len(d.ligMol.allAtoms), d.ligMol.parser.keys.count('BRANCH'))
        ostr += "%4d,%2d" %(total_num_atoms, d.ligMol.parser.keys.count('BRANCH'))
        if  report_torsion_tree_depth:
            ostr += ",%2d" %(torTree_depth)
            if report_unbound_energy: 
                ostr += ",%8.4f" %c.unbound_energy
            ostr += ",%4d,%3d" %(total_num_atoms, d.ligMol.parser.keys.count('BRANCH'))
            if  report_torsion_tree_depth:
                ostr += ",%2d" %(torTree_depth)

src/p/y/Pymol-script-repo-HEAD/modules/ADT/AutoDockTools/Utilities24/summarize_results.py   Pymol-script-repo(Download)
            ostr += get_largest_cluster_info(d, rms_tolerance, build_hydrogen_bonds, report_energy_breakdown, receptor_filename, refCoords=refCoords)
        #add number of atoms and number of torsions to output string
        ostr += "%4d,%2d" %(len(d.ligMol.allAtoms), d.ligMol.parser.keys.count('BRANCH'))
        ostr +='\n'
        try:
                #ostr += get_energy_breakdown(receptor.allAtoms, d.ligMol.allAtoms, c)
                ostr += get_energy_breakdown(receptor.allAtoms, d.ligMol.allAtoms, c.getCoords()[:])
            ostr += "%4d,%3d" %(len(d.ligMol.allAtoms), d.ligMol.parser.keys.count('BRANCH'))
            ostr = ostr + "\n"
            fptr.write(ostr)

src/p/y/Pymol-script-repo-HEAD/modules/ADT/AutoDockTools/Utilities24/summarize_docking.py   Pymol-script-repo(Download)
            ostr += get_largest_cluster_info(d, rms_tolerance, build_hydrogen_bonds, report_energy_breakdown, report_unbound_energy, receptor_filename, refCoords=refCoords, subtract_internal_energy=subtract_internal_energy)
        #add number of atoms and number of torsions to output string and depth of torsion tree
        ostr += "%4d,%2d" %(len(d.ligMol.allAtoms), d.ligMol.parser.keys.count('BRANCH'))
        if  report_torsion_tree_depth:
            ostr += ",%2d" %(d.ligMol.torTree.get_depth())
                ostr += get_energy_breakdown(receptor.allAtoms, d.ligMol.allAtoms, c.getCoords()[:])
            if report_unbound_energy: ostr += "% 8.4f," %c.unbound_energy
            ostr += "%4d,%3d" %(len(d.ligMol.allAtoms), d.ligMol.parser.keys.count('BRANCH'))
            if  report_torsion_tree_depth:
                ostr += ",%2d" %(d.ligMol.torTree.get_depth())