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)