diff --git a/cadnano_segments.py b/cadnano_segments.py index 1c596367cc4a08f1b660f777455c14df964661d0..88961bbbc464d1d5dd9775e7583c01fb28cbe264 100644 --- a/cadnano_segments.py +++ b/cadnano_segments.py @@ -2,8 +2,10 @@ import pdb import numpy as np import os,sys -from coords import readArbdCoords, readAvgArbdCoords +from glob import glob +import re +from coords import readArbdCoords, readAvgArbdCoords from segmentmodel import SegmentModel, SingleStrandedSegment, DoubleStrandedSegment arbd="/home/cmaffeo2/development/cuda/arbd.dbg/src/arbd" # reduced the mem footprint cause vmd @@ -276,7 +278,7 @@ def decode_cadnano_part(json_data): def package_archive( name, directory ): ... -def run_simulation_protocol( output_name, json_data, +def run_simulation_protocol( output_name, job_id, json_data, sequence=None, remove_long_bonds=False, gpu = 0, @@ -284,14 +286,14 @@ def run_simulation_protocol( output_name, json_data, ): coarseSteps = 1e7 - fineSteps = 1e6 - + fineSteps = 1e6 + ret = None d_orig = os.getcwd() try: if directory is None: import tempfile - directory = tempfile.mkdtemp(prefix='origami-'+output_name, dir='./') + directory = tempfile.mkdtemp(prefix='origami-%s-' % job_id, dir='/dev/shm/') elif not os.path.exists(directory): os.makedirs(directory) os.chdir(directory) @@ -320,8 +322,7 @@ def run_simulation_protocol( output_name, json_data, # print(sequence) # for i in sequence: # print( i, i in ('A','T','C','G') ) - # model.strands[0].set_sequence(sequence) - + model.strands[0].set_sequence(sequence) for s in model.segments: s.randomize_unset_sequence() @@ -380,16 +381,8 @@ def run_simulation_protocol( output_name, json_data, model._generate_atomic_model(scale=0.25) model.atomic_simulate( outputPrefix = full_output_prefix ) - # if not os.path.exists(output_directory): - # os.makedirs(output_directory) - # elif not os.path.isdir(output_directory): - # raise Exception("output_directory '%s' is not a directory!" % output_directory) + ret = directory - - """ Package result """ - ret = "{}@{}:{}".format( os.environ["USER"], - os.environ["HOSTNAME"], - "/path/to/archive.tar.gz" ) except: raise finally: @@ -405,11 +398,8 @@ def run_simulation_protocol( output_name, json_data, if __name__ == '__main__': - from glob import glob - import re - for f in glob('json/*'): print("Working on {}".format(f)) out = re.match('json/(.*).json',f).group(1) data = read_json_file(f) - run_simulation_protocol( out, data, gpu=0 ) + run_simulation_protocol( out, "job-id", data, gpu=0 ) diff --git a/run.py b/run.py index ec5768f78a20cac08a717b60ea82dc21c1ac6e41..851dccdfade97d8fcbd1c5038f03e97f26a3118b 100644 --- a/run.py +++ b/run.py @@ -9,4 +9,4 @@ if __name__ == '__main__': print("Working on {}".format(f)) out = re.match('json/(.*).json',f).group(1) data = read_json_file(f) - run_simulation_protocol( out, data, gpu=0 ) + run_simulation_protocol( out, "job-id", data, gpu=0 )