def testMCSAlignPairDepict(self):
"""Test case - Simple pairwise MCSS alignment - Each aligned pair output to a separate image file"""
self.__lfh.write(
"\nStarting OeAlignDepictTests tstMCSalignPairDepict\n")
try:
oed = OeDepictMCSAlign(verbose=self.__verbose, log=self.__lfh)
oed.setRefId(self.__refId, cachePath=self.__topCachePath)
for fitId in self.__idList:
oed.setFitId(fitId, cachePath=self.__topCachePath)
fName = os.path.join(
self.__testoutput,
"ref-" + self.__refId + "-trg-" + fitId + ".png")
aML = oed.alignPair(imagePath=fName)
if len(aML) > 0:
for (rCC, rAt, tCC, tAt) in aML:
self.__lfh.write("%5s %-5s %5s %-5s\n" %
(rCC, rAt, tCC, tAt))
except: # noqa: E722 pylint: disable=bare-except
traceback.print_exc(file=self.__lfh)
self.fail()
def testMCSRelaxAlignPairDepict(self):
"""Test case - Relaxed pairwise MCSS alignment -"""
self.__lfh.write(
"\nStarting OeAlignDepictTests testMCSRelaceAlignPairDepict\n")
try:
oed = OeDepictMCSAlign(verbose=self.__verbose, log=self.__lfh)
oed.setSearchType(sType="relaxed")
oed.setRefPath(ccPath=os.path.join(self.__examples,
"PRDCC_000225.cif"),
title="PRD_000225",
suppressHydrogens=False)
oed.setFitPath(ccPath=os.path.join(self.__examples,
"L_LDI_990_.comp.cif"),
title="L_LDI_990",
suppressHydrogens=False)
fName = os.path.join(self.__testoutput, "relaxed-fit.png")
aML = oed.alignPair(imagePath=fName)
if len(aML) > 0:
for (rCC, rAt, tCC, tAt) in aML:
self.__lfh.write("%5s %-5s %5s %-5s\n" %
(rCC, rAt, tCC, tAt))
except Exception as e: # noqa: F841 pylint: disable=unused-variable
traceback.print_exc(file=self.__lfh)
self.fail()