def searchCrystal(inCrystal):
"""
Search on a configured crystal. Potentially configured by crystal configuration
functions or a based on a entry of CCDC,
:param inCrystal: ccdc.crystal.Crystal
:return: ccdc.search.SearchHit
"""
query = search.ReducedCellSearch.CrystalQuery(inCrystal)
searcher = search.ReducedCellSearch(query)
return retrieveHits(searcher)
def searchCrystalTols(inCrystal, absAngTol, percentLenTol):
"""
:param inCrystal: ccdc.crystal.Crystal
:param absAngTol: float
:param percentLenTol: float
:return: ccdc.search.SearchHit
"""
query = search.ReducedCellSearch.CrystalQuery(inCrystal)
searcher = search.ReducedCellSearch(query)
if (percentLenTol != None):
searcher.settings.percent_length_tolerance = percentLenTol
logger.info(searcher.settings.percent_length_tolerance)
if (absAngTol != None):
searcher.settings.absolute_angle_tolerance = absAngTol
logger.info(searcher.settings.absolute_angle_tolerance)
return retrieveHits(searcher)