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# This script illustrates how you can use PyMOL to count the
# number of molecules in a selection
if os.path.exists("$PYMOL_PATH/test/dat/1tii.pdb"):
cmd.load("$PYMOL_PATH/test/dat/1tii.pdb")
else:
from inspect import getsourcefile
current_file_dir = os.path.dirname(os.path.abspath(getsourcefile(lambda:0)))
cmd.load(os.path.join(current_file_dir, "../../test/dat/1tii.pdb"))
input_sele = "1tii and polymer"
prefix = "tmp_cnt_"
iter_sele = prefix + "iter"
mole_sele = prefix + "mole"
mole_cnt = 0
if cmd.select(iter_sele, input_sele)>0:
while 1:
atom_cnt = cmd.select(mole_sele, "bymol (first "+iter_sele+")")
togo_cnt = cmd.select(iter_sele, iter_sele+" and not "+mole_sele)
if atom_cnt>0:
mole_cnt = mole_cnt + 1
print "molecule %d contains %d atoms"%(mole_cnt,atom_cnt)
if togo_cnt<=0:
break
print "(%s) contains %d molecules total."%(input_sele, mole_cnt)
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