method = argv[1] path = export.Method() pathway = path.get_method(method) for i in range(num_state): state = i thepath = '/home/maiihn/code/eon/calculation/pt-system/newtest/one_trimer/' + str( state) + '/' + str(pathway) + '/states/' thenewpath = '/home/maiihn/code/eon/calculation/pt-system/newtest/one_trimer/OUTPUT/' + str( pathway) + '/result' path = thepath + str(0) newpath = thenewpath + str(state) num_saddle = export.Number(path).get_num_saddle() doc = export.Doc(path) doc.export_saddle_data(newpath, num_saddle) print('The csv of saddle info for', pathway, 'has been exported in the OUTPUT directory.') else: method_lst = ['-rs', '-kdb', '-both'] for m in method_lst: method = m path = export.Method() pathway = path.get_method(method)
print('Use flag \n \t \t -rs : random searching \n \t \t -kdb : only kdb \n \t \t -both : kdb + random searching') exit() elif len(argv) == 2: if argv[1] not in ['-rs','-kdb','-both']: print('Invalid method') print('Use flag \n \t \t -rs : random searching \n \t \t -kdb : only kdb \n \t \t -both : kdb + random searching') exit() else: method = argv[1] path = export.Method('akmc-pt-') pathway = path.get_method(method) thepath = '/home/maiihn/code/eon/calculation/pt-system/' + pathway + '/states/' thenewpath = '/home/maiihn/code/eon/calculation/pt-system/OUTPUT/' + pathway + '/force_call' + '/result_state' num_state = export.Number(thepath).get_num_state() - 1 for i in range(num_state): state = i path = thepath + str(state) newpath = thenewpath + str(state) num_saddle = export.Number(path).get_num_saddle() doc = export.Doc(path) doc.export_forcecall(newpath,num_saddle) # do the sums for force calls path = thepath newpath = '/home/maiihn/code/eon/calculation/pt-system/OUTPUT/' + pathway + '/force_call' + '/state_result' doc = export.Doc(path)