def parse_energy_from_DLG( dlg_filename ):
"""Parse the AutoDock DLG, and return the intermolecular and internal
energies as a tuple."""
parser = DlgParser()
dlg = test_output_directory + os.sep + dlg_filename
parser.parse( dlg )
docked = parser.clist[0] #dictionary of results
intermol_energy = docked['intermol_energy'] #-6.17
internal_energy = docked['total_internal'] # -1.58
return ( intermol_energy, internal_energy )
def parse_energy_from_DLG( dlg_filename, energy_list):
"""Parse the AutoDock DLG, and return the intermolecular and internal
energies as a tuple."""
parser = DlgParser()
dlg = test_output_directory + os.sep + dlg_filename
parser.parse( dlg )
docked = parser.clist[0] #dictionary of results
result = []
for energy_type in energy_list:
newVal = docked.get(energy_type, 'ERROR')
print energy_type, ' is now ', newVal
result.append(docked.get(energy_type, 'ERROR'))
#intermol_energy = docked['intermol_energy'] #-6.17
#internal_energy = docked['total_internal'] # -1.58
#print "docked[binding_energy]=", docked['binding_energy']
#print "docked[electrostatic_energy]=", docked['electrostatic_energy']
#print "docked[intermol_energy]=", docked['intermol_energy']
#print "docked[total_internal]=", docked['total_internal']
#unbound_energy = docked['unbound_energy']
#print "unbound_energy=", unbound_energy
#return ( intermol_energy, internal_energy )
return result