def testAppend(self):
""" Test appending to the trajectory. """
# Setup input.
sites = [[0.0,1.0,2.3],
[1.0,0.0,2.3],
[1.0,1.0,0.3],
[1.0,1.0,2.3],
[3.4,4.5,4.3],
[3.4,4.3,4.3],
[3.4,5.5,4.3],
[3.7,7.5,6.5]]
name = os.path.abspath(os.path.dirname(__file__))
name = os.path.join(name, "..", "..")
name = os.path.join(name, "TestUtilities", "Scratch")
trajectory_filename = os.path.join(name, "tmp_trajectory_file.py")
self.__files_to_remove.append(trajectory_filename)
# Construct.
t = Trajectory(trajectory_filename, sites)
# Append times, steps and typers.
t.append(1.10045, 12,
["A", "A", "A", "A", "A", "A"] )
# Since this was the first time it should have triggered a dump to file.
global_dict = {}
local_dict = {}
execfile(trajectory_filename, global_dict, local_dict)
# Needed to prevent test failure.
MPICommons.barrier()
# Check the types.
ret_types = local_dict['types']
ref_types = [["A", "A", "A", "A", "A", "A"]]
self.assertEqual( ret_types, ref_types )
# Check the steps.
ret_steps = local_dict['steps']
ref_steps = [12]
self.assertEqual( ret_steps, ref_steps )
# Check the times.
ret_times = local_dict['times']
ref_times = [1.10045]
self.assertEqual( ret_times, ref_times )
# Appending again directly makes no dump.
t.append(1.1993, 14,
["B", "B", "B", "B", "B", "B"] )
global_dict = {}
local_dict = {}
execfile(trajectory_filename, global_dict, local_dict)
# Needed to prevent test failure.
MPICommons.barrier()
# Check.
ret_types = local_dict['types']
self.assertEqual( ret_types, ref_types )
ret_steps = local_dict['steps']
self.assertEqual( ret_steps, ref_steps )
ret_times = local_dict['times']
self.assertEqual( ret_times, ref_times )
# But if we dump again and set the time limit to zero we will trigger a dump.
t._Trajectory__max_buffer_time = 0.0
t.append(1.199, 19,
["C", "C", "C", "C", "C", "C"] )
# Reset the time to some thing large.
t._Trajectory__max_buffer_time = 100000000000.0
global_dict = {}
local_dict = {}
execfile(trajectory_filename, global_dict, local_dict)
# Check the types.
ret_types = local_dict['types']
ref_types = [["A","A","A","A","A","A"],
["B","B","B","B","B","B"],
["C","C","C","C","C","C"]]
# Needed to prevent test failure.
MPICommons.barrier()
self.assertEqual( ret_types, ref_types )
# Check the steps.
ret_steps = local_dict['steps']
ref_steps = [12,14,19]
self.assertEqual( ret_steps, ref_steps )
# Check the times.
ret_times = local_dict['times']
ref_times = [1.10045, 1.1993, 1.199]
self.assertEqual( ret_times, ref_times )
# The buffers are reset after each dump. If we make the
# max size limit smaller than the size of the appended types
# list this must trigger a dump.
types = ["A","A","A","A","A","B"]
size = sys.getsizeof(types)
t._Trajectory__max_buffer_size = size
# Append.
t.append(1.1995, 43, types )
# Check.
global_dict = {}
local_dict = {}
execfile(trajectory_filename, global_dict, local_dict)
ret_types = local_dict['types']
ref_types = [["A","A","A","A","A","A"],
["B","B","B","B","B","B"],
["C","C","C","C","C","C"]]
# Needed to prevent test failure.
MPICommons.barrier()
self.assertEqual( ret_types, ref_types )
# Append.
t.append(1.1995, 43, types )
t.append(1.1995, 43, types )
t.append(1.1995, 43, types )
# This last one triggers the dump.
t.append(1.1995, 43, types )
# Check.
global_dict = {}
local_dict = {}
execfile(trajectory_filename, global_dict, local_dict)
ret_types = local_dict['types']
ref_types = [["A","A","A","A","A","A"],
["B","B","B","B","B","B"],
["C","C","C","C","C","C"],
["A","A","A","A","A","B"],
["A","A","A","A","A","B"],
["A","A","A","A","A","B"],
["A","A","A","A","A","B"],
["A","A","A","A","A","B"]]
# Needed to prevent test failure.
MPICommons.barrier()
self.assertEqual( ret_types, ref_types )
