28 lines
715 B
Python
28 lines
715 B
Python
# This script illustrates how you can use PyMOL to count the
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# number of molecules in a selection
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cmd.load("$PYMOL_PATH/test/dat/1tii.pdb")
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input_sele = "1tii and polymer"
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prefix = "tmp_cnt_"
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iter_sele = prefix + "iter"
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mole_sele = prefix + "mole"
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mole_cnt = 0
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if cmd.select(iter_sele, input_sele)>0:
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while 1:
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atom_cnt = cmd.select(mole_sele, "bymol (first "+iter_sele+")")
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togo_cnt = cmd.select(iter_sele, iter_sele+" and not "+mole_sele)
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if atom_cnt>0:
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mole_cnt = mole_cnt + 1
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print("molecule %d contains %d atoms"%(mole_cnt,atom_cnt))
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if togo_cnt<=0:
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break
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print("(%s) contains %d molecules total."%(input_sele, mole_cnt))
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