diff --git a/TIES_MD/TIES.py b/TIES_MD/TIES.py index 4915795..b1d4b79 100644 --- a/TIES_MD/TIES.py +++ b/TIES_MD/TIES.py @@ -586,8 +586,8 @@ def run(self): pool.join() pool.terminate() - total_sampling = (((self.sampling_per_window + - self.equili_per_window) * self.num_windows * self.reps_per_exec) / len(self.devices)) / unit.nanosecond + total_sampling = (((self.sampling_per_window + self.equili_per_window) + * self.num_windows * self.reps_per_exec) / len(self.devices)) / unit.nanosecond speed = total_sampling / total_simulation_time speed *= 86400 # seconds in a day diff --git a/TIES_MD/cli.py b/TIES_MD/cli.py index bf3970b..0fc77ce 100644 --- a/TIES_MD/cli.py +++ b/TIES_MD/cli.py @@ -69,6 +69,13 @@ def main(argv=None): exp_name = 'complex' print(msg.format('Experiment name', exp_name)) + if args['--windows_mask']: + mask = args['--windows_mask'] + mask = mask.split(',') + mask = [int(x) for x in mask] + else: + mask = None + # Read config file args_dict = read_config(config_file) @@ -97,17 +104,8 @@ def main(argv=None): rep_id = None print(msg.format('node id string', 'None')) - if args['--windows_mask']: - if not_openmm: - raise ValueError(not_openmm_msg.format('--windows_mask')) - mask = args['--windows_mask'] - mask = mask.split(',') - mask = [int(x) for x in mask] - else: - mask = None - # removed this as an option there is no need to expose it for now - periodic=True + periodic = True TIES(input_folder, exp_name, run_type, devices, rep_id, mask, periodic, **args_dict) diff --git a/TIES_MD/doc/source/tutorial.rst b/TIES_MD/doc/source/tutorial.rst index 067a124..14debf2 100644 --- a/TIES_MD/doc/source/tutorial.rst +++ b/TIES_MD/doc/source/tutorial.rst @@ -136,6 +136,10 @@ values are as follows:: `setup` will prep the output directories and `class` will halt the program after the construction of the TIES class, this can be used in testing or advanced analysis. + [--windows_mask=None] + Comma separated list of integers. These specify what alchemical windows the current instance of TIES OpenMM should + run. By default all windows will be run. + # Below are OpenMM specific options, these are silently ignored for NAMD runs. [--devices=0] @@ -146,11 +150,6 @@ values are as follows:: An int which will be used to generate the names of output files. Should be used if many independent replicas of the same simulation are run on different nodes to ensure output is writen to unique location. - [--windows_mask=None] - Comma separated list of integers. These specify what alchemical windows the current instance of TIES OpenMM should - run. By default all windows will be run. - - Simulation Preparation ----------------------