def predict_pairs(datafile, PositionOfThisProject):
# predict the residue pairs that can form disulfide bonds after mutations.
result_dict = process_loadedpdb.process_pdb(datafile,
PositionOfThisProject)
for key, value in result_dict.items():
print key, value
return result_dict
def predict_energy(datafile,PositionOfThisProject):
filename = datafile
energy_filename = os.path.join(PositionOfThisProject,'SSBONDPredict/PreDisulfideBond/Nepre/radius.npy')
result_dict = process_loadedpdb.process_pdb(datafile,PositionOfThisProject)
result_dict = calculate_energy.energy(datafile,result_dict, energy_filename)
for key,value in result_dict.items():
print (key,value)
return result_dict
def predict_energy(datafile, PositionOfThisProject):
filename = datafile
result_dict = process_loadedpdb.process_pdb(datafile,
PositionOfThisProject)
result_dict = calculate_energy.energy(datafile, result_dict)
for key, value in result_dict.items():
print key, value
return result_dict
def save_result(datafile,PositionOfThisProject,filename, output_path='./'):
#filename = datafile
result_dict1 = process_loadedpdb.process_pdb(datafile,PositionOfThisProject)
energy_filename = os.path.join(PositionOfThisProject,'SSBONDPredict/PreDisulfideBond/Nepre/radius.npy')
result_dict2 = calculate_energy.energy(datafile,result_dict1, energy_filename)
resultPosition,output_path = sort_dict.sort_dict(PositionOfThisProject,filename,result_dict1, output_path=output_path)
for key,value in result_dict2.items():
print (key,value)
print ('the predict result are saved in :', output_path)
return result_dict1,output_path
def save_result(datafile, PositionOfThisProject, filename, output_path='./'):
#filename = datafile
result_dict1 = process_loadedpdb.process_pdb(datafile,
PositionOfThisProject)
result_dict2 = calculate_energy.energy(datafile, result_dict1)
resultPosition, output_path = sort_dict.sort_dict(PositionOfThisProject,
filename,
result_dict2,
output_path=output_path)
for key, value in result_dict2.items():
print key, value
print 'the predict result are saved in :', output_path
return result_dict1, output_path