def detailmerit(self, iflist, oflist, refene):
self.iflist = iflist[:]
self.oflist = oflist[:]
self.refene = refene[:]
result = {}
optimize(iflist, oflist)
optene = energy(oflist)
difene = map(operator.sub, refene, optene)
result['Energy RMS'] = tools.STDD(optene, refene)
result['Energy UME'] = tools.MADMD(optene, refene)
result['Energy MAX'] = (max(difene) - min(difene))/2.0
disres = cmpmol.batchcmpmolfile(iflist, oflist)
result['Displacement RMS'] = disres.disRMS()
result['Displacement Mean'] = disres.dismean()
result['Displacement MAX'] = disres.dismax()
self.optene = optene
self.disres = disres
self.result = result
return result
def chkdeform(flist1, flist2):
numdeformstru = 0
data = cmpmol.batchcmpmolfile(flist1, flist2)
for i in range(len(data)):
x = data[i]
ac = x.maxanglechange()
tc = x.maxtorsionchange()
print flist1[i], ac[0], ac[3], tc[0], tc[3]
if x.maxanglechange() >= 5.0 or x.maxtorsionchange() >= 10.0:
numdeformstru += 1
return numdeformstru
