df9cbc04ec
* renamed scripts/propka.py to propka31.py so that it can be run without import issues * ran the tests and no difference to the fixtures was detected
52 lines
955 B
Python
Executable File
52 lines
955 B
Python
Executable File
#!/usr/bin/env python
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""" Run test for test pdbs """
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from __future__ import division
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from __future__ import print_function
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from subprocess import call
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import os, re
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import sys
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pdbs = ['1FTJ-Chain-A',
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'1HPX',
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'4DFR']
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for pdb in pdbs:
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print('')
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print('RUNNING '+pdb)
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# Run pka calculation
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call([sys.executable, '../scripts/propka31.py','pdb/'+pdb+'.pdb'], stdout = open(pdb+'.out', 'w+'))
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# Test pka predictiona
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result = open('results/'+pdb+'.dat','r')
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atpka = False
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for line in open(pdb+'.pka', 'r').readlines():
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if not atpka:
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if "model-pKa" in line:
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# test pka
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atpka = True
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continue
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else:
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continue
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if "-" in line:
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# done testing
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atpka = False
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continue
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r = float(result.readline())
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m = re.search('([0-9]+\.[0-9]+)', line)
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if(float(m.group(0)) != r):
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print(" ERR:")
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print(line)
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print(" "+"should be: "+str(r))
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