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