def log_new_clusters(output_file, n, leader_list):
print "log %d ligands. For change this number set the -n parameter" % n
str_info = "\t%s\t \t%20s\t %20s\t %20s\n" % ("File", "Model", "T.Energy",
"I.Energy")
for i in range(0, n):
str_info += "%s\t%20s\t%20s\t%20s\n" % (
leader_list[i].getFileBelow().split('/').pop(),
leader_list[i].getID(), leader_list[i].getTotalEnergy(),
leader_list[i].getInteractionEnergy())
out_log = file(output_file + ".log", "w")
out_log.write(str_info)
out_log.close()
conv = OBConversion()
conv.SetOutFormat("mol2")
conv.WriteFile(leader_list[0], output_file + ".mol2")
for i in range(1, n):
conv.Write(leader_list[i])
conv.CloseOutFile()
def log_new_clusters(output_file, n, leader_list, ref=None):
print "log %d ligands. For change this number set the -n parameter" % n
str_info = "\t%s\t %20s\t %20s\t %20s \t%15s\n" % (
"File", "Model", "T.Energy", "I.Energy", "RMSD")
if ref != None:
mol_ref = loadReferenceMolecule(ref)
if ref != None:
for i in range(0, n):
str_info += "%s\t%20s\t%20s\t%20s\t%15.3f\n" % (
leader_list[i].getFileBelow(), leader_list[i].getID(),
leader_list[i].getTotalEnergy(),
leader_list[i].getInteractionEnergy(),
getRMSD(leader_list[i], mol_ref))
else:
for i in range(0, n):
str_info += "%s\t%20s\t%20s\t%20s\t%15.3f\n" % (
leader_list[i].getFileBelow(), leader_list[i].getID(),
leader_list[i].getTotalEnergy(),
leader_list[i].getInteractionEnergy(),
getRMSD(leader_list[i], leader_list[0]))
out_log = file(output_file + ".log", "w")
out_log.write(str_info)
out_log.close()
conv = OBConversion()
conv.SetOutFormat("mol2")
conv.WriteFile(leader_list[0], output_file + ".mol2")
for i in range(1, n):
conv.Write(leader_list[i])
conv.CloseOutFile()