def run_shelxe_cluster(_settings): '''Run shelxe on cluster with settings given in dictionary, containing: nsite - number of sites solv - solvent fraction resol - high resolution limit hand - original or inverted wd - working directory''' nsite = _settings['nsite'] solv = _settings['solv'] hand = _settings['hand'] resol = _settings['resol'] nrefl = _settings['nrefl'] wd = _settings['wd'] if hand == 'original': job_id = run_job_cluster( 'shelxe', ['sad', 'sad_fa', '-l%d' % nrefl, '-h%d' % nsite, '-d%f' % resol, '-s%f' % solv, '-m20'], [], wd, 1, timeout = 600) else: job_id = run_job_cluster( 'shelxe', ['sad', 'sad_fa', '-l%d' % nrefl, '-h%d' % nsite, '-d%f' % resol, '-s%f' % solv, '-m20', '-i'], [], wd, 1, timeout = 600) while not is_cluster_job_finished(job_id): time.sleep(1) return
def run_shelxd_cluster(_settings): '''Run shelxd on cluster with settings given in dictionary, containing: nrefl = 1 + floor(nref / 100000) - space to allocate ncpu - number of cpus to use wd - working directory''' nrefl = _settings['nrefl'] ncpu = _settings['ncpu'] wd = _settings['wd'] job_id = run_job_cluster( 'shelxd', ['-L%d' % nrefl, 'sad_fa', '-t%d' % ncpu], [], wd, ncpu, timeout = 600) while not is_cluster_job_finished(job_id): time.sleep(1) return