def __init__(self):
self._working_directory = os.getcwd()
self._ccp4_factory = ccp4_factory()
self._hklin = None
# return results
self._cell = None
self._symmetry = None
def __init__(self):
self._working_directory = os.getcwd()
self._ccp4_factory = ccp4_factory()
self._hklin = None
self._hklout = None
self._xyzin = None
self._xyzout = None
return
def __init__(self):
self._working_directory = os.getcwd()
self._shelx_factory = shelx_factory()
self._ccp4_factory = ccp4_factory()
self._hklin = None
self._name = 'som_sad'
self._nha = 0
self._cc = None
self._cc_weak = None
return
def __init__(self):
self._working_directory = os.getcwd()
self._ccp4_factory = ccp4_factory()
self._hklin = None
self._hklout = None
self._xyzin = None
self._xyzout = None
# return values
self._residuals = { }
return
def __init__(self):
# this is pretty straight forward - need to essentially define
# where we're going to work, the input files, the correct
# spacegroup and optionally the reindex operator
self._working_directory = os.getcwd()
self._ccp4_factory = ccp4_factory()
self._xyzin = None
self._xyzout = None
self._symmetry = None
self._cell = None
return
pdbset.pdbset()
return
if __name__ == '__main__':
if len(sys.argv) != 4:
raise RuntimeError, '%s xyzin xyzout hklin' % sys.argv[0]
xyzin = sys.argv[1]
xyzout = sys.argv[2]
hklin = sys.argv[3]
# get the cell and symmetry from the hklin file
mtzdump = ccp4_factory().mtzdump()
mtzdump.set_hklin(hklin)
mtzdump.mtzdump()
datasets = mtzdump.get_datasets()
if len(datasets) != 1:
raise RuntimeError, 'need exactly one data set in %s' % \
self._hklin
info = mtzdump.get_dataset_info(datasets[0])
cell = tuple(info['cell'])
symmetry = info['symmetry']
pp = pdb_preparation()
pp.set_xyzin(xyzin)