Coverage for test.py : 100%

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# run coverage.sh to generate coverage
"sed -i 's/ncpus .*/ncpus = {1}/' parameters.dat; " "coverage erase; " "coverage run ../../../pypka.py parameters.dat".format(path, ncpus), shell=True).wait()
1 NTR 7.89621829987 1 TYR 9.88696575165 2 CTR 3.12329292297 """
1 NTR 7.900203228 1 TYR 9.77924633026 2 CTR 3.30362272263 """
1 NTR 7.89621829987 1 TYR 9.88696575165 2 CTR 3.12329292297 """
1 NTR 7.904296875 2 CTR 3.29493141174 """
1 NTR 8.17041015625 2 CTR 3.38864183426 """
1 NTR 7.63068819046 18 ASP 3.14008665085 35 GLU 4.66894435883 48 ASP 2.96325278282 66 ASP 3.25400090218 129 CTR 2.35684490204 """
1 NTR 7.50067424774 18 ASP 3.16751217842 35 GLU 4.61393737793 48 ASP 2.26052093506 66 ASP 1.87332427502 129 CTR 2.30435156822 """
1 NTR 7.39441871643 18 ASP 2.78099513054 35 GLU 4.27633476257 48 ASP 2.65356683731 66 ASP 3.01925420761 129 CTR 1.94424641132 """
1 NTR 7.38174772263 1 LYS 10.3868246078 7 GLU 2.88459134102 13 LYS 100.0 15 HIS 5.86267566681 18 ASP 2.69885849953 20 TYR 9.90721607208 23 TYR 9.38904476166 24 SER 100.0 33 LYS 10.5100259781 35 GLU 4.17546081543 36 SER 100.0 40 THR 100.0 43 THR 100.0 47 THR 100.0 48 ASP 1.86072945595 50 SER 100.0 51 THR 100.0 52 ASP 2.15181279182 53 TYR 10.7421417236 60 SER 100.0 66 ASP 2.34874129295 69 THR 100.0 72 SER 100.0 81 SER 100.0 85 SER 100.0 86 SER 100.0 87 ASP 2.05946564674 89 THR 100.0 91 SER 100.0 96 LYS 100.0 97 LYS 100.0 100 SER 100.0 101 ASP 3.31438612938 116 LYS 10.2509069443 118 THR 100.0 119 ASP 2.39909434319 129 CTR 1.69917798042 """
1 NTR 7.38174772263 1 LYS 10.3868246078 7 GLU 2.88459134102 13 LYS 100.0 15 HIS 5.86267566681 18 ASP 2.69885849953 20 TYR 9.90721607208 23 TYR 9.38904476166 24 SER 100.0 33 LYS 10.5100259781 35 GLU 4.17546081543 36 SER 100.0 40 THR 100.0 43 THR 100.0 47 THR 100.0 48 ASP 1.86072945595 50 SER 100.0 51 THR 100.0 52 ASP 2.15181279182 53 TYR 10.7421417236 60 SER 100.0 66 ASP 2.34874129295 69 THR 100.0 72 SER 100.0 81 SER 100.0 85 SER 100.0 86 SER 100.0 87 ASP 2.05946564674 89 THR 100.0 91 SER 100.0 96 LYS 100.0 97 LYS 100.0 100 SER 100.0 101 ASP 3.31438612938 116 LYS 10.2509069443 118 THR 100.0 119 ASP 2.39909434319 129 CTR 1.69917798042 """
769 NTR 11.0565090179 770 CYS 100.0 771 GLU 4.03883981705 782 ASP 100.0 793 ASP 100.0 799 ASP 1.80626475811 801 ASP 0.836304783821 802 GLU 3.98396849632 804 CTR 3.63486742973 """
769 NTR 11.2083435059 770 CYS 24.2029476166 771 GLU 4.00404262543 776 TYR 18.7731571198 780 TYR 24.3460330963 782 ASP 100.0 786 THR 100.0 787 THR 100.0 793 ASP 22.6629772186 799 ASP 0.369246691465 801 ASP 1.48556101322 802 GLU 3.96952009201 804 CTR 4.29328298569 """
NTR 7.89621829987 ('undefined', 0.8873165161846842) 1 9.88696575165 ('protonated', 0.9987043991888108) CTR 3.12329292297 ('deprotonated', 0.00013281136488231348) """ 'structure' : 'ktp/ktp_gro/TMP.gro', # MANDATORY 'epsin' : 2, 'ionicstr' : 0.1, 'pbc_dimensions': 0, 'temp' : 310, 'grid_fill' : 0.8, # FUTURE VERSION 'ncpus' : ncpus, 'pH' : '-5,15', 'pHstep' : 0.2, 'logfile' : 'LOGFILE', 'scaleM' : 4, 'scaleP' : 1, 'gsize' : 81, 'convergence' : 0.01, 'nlit' : 500, 'cutoff' : -1, 'relfac' : 0.0, 'output' : 'pKas.out' }
NTR 7.90208864212 ('undefined', 0.888660962962448) 1 9.78845977783 ('protonated', 0.9983750726401587) CTR 3.3024392128 ('deprotonated', 0.00020060977015866723) """ 'structure' : 'ktp/ktp_pdb_allsites/ktp.pdb', 'clean_pdb' : 'yes', 'epsin' : 2, 'ionicstr' : 0.1, 'pbc_dimensions': 0, 'temp' : 310, 'grid_fill' : 0.8, 'ncpus' : ncpus, 'pH' : '0,15', 'pHstep' : 0.2, 'logfile' : 'LOGFILE', 'scaleM' : 4, 'scaleP' : 1, 'gsize' : 81, 'convergence' : 0.01, 'nlit' : 300, 'cutoff' : -1, 'relfac' : 0.0, 'output' : 'pKas.out' }
'cent contributions interactions.dat pkint LOG* __pycache__ *pyc') NTR 7.89621829987 ('undefined', 0.8873165161846842) 1 9.88696575165 ('protonated', 0.9987043991888108) CTR 3.12329292297 ('deprotonated', 0.00013281136488231348) """ 'structure' : 'ktp/ktp_pdb_allsites_noclean/ktp_noclean.pdb', # MANDATORY 'clean_pdb' : 'no', 'epsin' : 2, 'ionicstr' : 0.1, 'pbc_dimensions': 0, 'temp' : 310, 'grid_fill' : 0.8, # FUTURE VERSION 'ncpus' : ncpus, 'pH' : '-5,15', 'pHstep' : 0.2, 'logfile' : 'LOGFILE', 'scaleM' : 4, 'scaleP' : 1, 'gsize' : 81, 'convergence' : 0.01, 'nlit' : 500, 'cutoff' : -1, 'relfac' : 0.0, 'output' : 'pKas.out' }
'contributions interactions.dat pkint LOG* __pycache__ *pyc') NTR 7.904296875 ('undefined', 0.8891630578319204) CTR 3.29493141174 ('deprotonated', 0.0001971722409805938) """ 'structure' : 'ktp/ktp_pdb_onlytermini/ktp.pdb', # MANDATORY 'clean_pdb' : 'yes', 'epsin' : 2, 'ionicstr' : 0.1, 'pbc_dimensions': 0, 'temp' : 310, 'grid_fill' : 0.8, # FUTURE VERSION 'ncpus' : ncpus, 'pH' : '0,15', 'pHstep' : 0.25, 'logfile' : 'LOGFILE', 'scaleM' : 4, 'scaleP' : 1, 'gsize' : 81, 'convergence' : 0.01, 'nlit' : 300, 'cutoff' : -1, 'relfac' : 0.0, 'output' : 'pKas.out' }
'contributions interactions.dat pkint LOG* __pycache__ *pyc') NTR 8.17041015625 ('protonated', 0.9367291213385088) CTR 3.38864183426 ('deprotonated', 0.00024464456585429595) """ 'structure' : 'ktp/ktp_pdb_onlytermini_noclean/ktp_noclean.pdb', # MANDATORY 'clean_pdb' : 'no', 'epsin' : 2, 'ionicstr' : 0.1, 'pbc_dimensions': 0, 'temp' : 310, 'grid_fill' : 0.8, # FUTURE VERSION 'ncpus' : ncpus, 'pH' : '0,15', 'pHstep' : 0.25, 'logfile' : 'LOGFILE', 'scaleM' : 4, 'scaleP' : 1, 'gsize' : 81, 'convergence' : 0.01, 'nlit' : 300, 'cutoff' : -1, 'relfac' : 0.0, 'output' : 'pKas.out' }
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