is a Python-enhanced molecular graphics tool. It excels at 3D visualization of proteins, small molecules, density, surfaces, and trajectories. It also includes molecular editing, ray tracing, and movies. Open Source version.
| count_molecules.py (pymol-v1.8.6.0.tar.bz2) | : | count_molecules.py (pymol-v2.1.0.tar.bz2) |
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| skipping to change at line 21 | | skipping to change at line 21 |
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| mole_sele = prefix + "mole" | | mole_sele = prefix + "mole" |
| | |
| mole_cnt = 0 | | mole_cnt = 0 |
| | |
| if cmd.select(iter_sele, input_sele)>0: | | if cmd.select(iter_sele, input_sele)>0: |
| while 1: | | while 1: |
| atom_cnt = cmd.select(mole_sele, "bymol (first "+iter_sele+")") | | atom_cnt = cmd.select(mole_sele, "bymol (first "+iter_sele+")") |
| togo_cnt = cmd.select(iter_sele, iter_sele+" and not "+mole_sele) | | togo_cnt = cmd.select(iter_sele, iter_sele+" and not "+mole_sele) |
| if atom_cnt>0: | | if atom_cnt>0: |
| mole_cnt = mole_cnt + 1 | | mole_cnt = mole_cnt + 1 |
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| print "molecule %d contains %d atoms"%(mole_cnt,atom_cnt) | | print("molecule %d contains %d atoms"%(mole_cnt,atom_cnt)) |
| if togo_cnt<=0: | | if togo_cnt<=0: |
| break | | break |
| | |
|
| print "(%s) contains %d molecules total."%(input_sele, mole_cnt) | | print("(%s) contains %d molecules total."%(input_sele, mole_cnt)) |
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| End of changes. 2 change blocks. |
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| 1 lines changed or deleted | | 1 lines changed or added |
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