def parse_results( args ):
dict = {}
count = 0
for file in args.results_fn:
with open( file, "r" ) as f:
#print file
for l in f:
ls = l.split()
try:
rsn = int( ls[2].replace(",","") )
except ValueError: # if total_score < 0
break
rmsd = float( ls[4].replace(",","") )
fragid = ls[7]
if fragid == "null":
continue
fragid = Util.extract_fragid( ls[7] )
if dict.has_key( rsn ):
if dict[ rsn ].has_key( fragid ):
dict[ rsn ][ fragid ][0] += 1
else:
dict[ rsn ][ fragid ] = [ 1, rmsd ]
else:
dict[ rsn ] = { fragid : [ 1, rmsd ] }
count += 1
return dict, count
def get_frag_xyzMatx(fragfiles, frags_dir):
""" return a dict[ fragid ] = len*3 xyz numpy array """
dict = {}
for frag in fragfiles:
# print
frag = frag.split("????.pdb")[0]
# print frag
frag_fn = glob(frags_dir + "/%s*pdb" % frag)
# print frag_fn
assert len(frag_fn) == 1, frag_fn
fragid = Util.extract_fragid(basename(frag_fn[0]))
dict[fragid] = get_CA_matx(frag_fn[0])
return dict
def parse_results(args):
""" read through all the mc_results files
return a dict[ rsn ] = { fragid: [ count, rmsd ], fragid2: [ count, rmsd ] ... } """
dict = {}
fragfiles = []
count = 0
for file in args.mc_results_fn:
with open(file, "r") as f:
# print file
for l in f:
ls = l.split()
try:
rsn = int(ls[2].replace(",", ""))
except ValueError: # if total_score < 0
break
rmsd = float(ls[4].replace(",", ""))
fragid = ls[7]
if fragid == "null":
continue
fragfiles.append(fragid)
fragid = Util.extract_fragid(ls[7])
if dict.has_key(rsn):
if dict[rsn].has_key(fragid):
dict[rsn][fragid][0] += 1
else:
dict[rsn][fragid] = [1, rmsd]
else:
dict[rsn] = {fragid: [1, rmsd]}
count += 1
fragfiles = list(set(fragfiles))
# print fragfiles
return dict, fragfiles, count # total number of lines
def fragfn_to_pos( self, fragfile ):
pos = Util.extract_fragid( fragfile )[1]
return pos # it's int
