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)