From 1fe43084eddf9a8ab2e9df0864caea1c18bd8090 Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Thu, 6 Feb 2020 16:47:42 +0100 Subject: [PATCH] dock generator_v13 24 models --- django_simple/todo/jobfiles.py | 16 ++++++++-------- files/generator_v12a | Bin 35584 -> 0 bytes 2 files changed, 8 insertions(+), 8 deletions(-) delete mode 100755 files/generator_v12a diff --git a/django_simple/todo/jobfiles.py b/django_simple/todo/jobfiles.py index 982f02d..f78b873 100644 --- a/django_simple/todo/jobfiles.py +++ b/django_simple/todo/jobfiles.py @@ -183,7 +183,7 @@ CUTOFF=7.00000 WCORR4=0.00000""" + ' BOXZ='+str(instance.boxz) +' ' if instance.type == 'dock': - control_line = control_line+'CONSTR_HOMOL=20 ' + control_line = control_line+'CONSTR_HOMOL=24 ' if instance.md_pdbref: control_line = control_line+'pdbref ' @@ -289,7 +289,7 @@ CUTOFF=7.00000 WCORR4=0.00000""" f.write('READ2SIGMA START_FROM_MODELS\n') for i in range(1,10): f.write('model0'+str(i)+'.pdb\n') - for i in range(10,21): + for i in range(10,25): f.write('model'+str(i)+'.pdb\n') if instance.type == 'md' and instance.md_start != 'pdbstart': @@ -409,9 +409,9 @@ CUTOFF=7.00000 WCORR4=0.00000""" elif 'cd $PBS_O_WORKDIR' in line and instance.type == 'dock': f2.write(line) if instance.dock_peptide: - f2.write('../files/generator_v12a plik.pdb plik2.pdb 1 \n') + f2.write('../files/generator_v13 plik.pdb plik2.pdb 1 \n') else: - f2.write('../files/generator_v12a plik.pdb plik2.pdb 0 \n') + f2.write('../files/generator_v13 plik.pdb plik2.pdb 0 \n') f2.write("sed '/END/q' plik.pdb |grep ATOM > plik1ter.pdb \n") f2.write("echo TER >> plik1ter.pdb \n") f2.write("sed '/END/q' plik2.pdb |grep ATOM >> plik1ter.pdb \n") @@ -445,7 +445,7 @@ CUTOFF=7.00000 WCORR4=0.00000""" if instance.md_2d != '': f.write('{:79}'.format(' WITH_DIHED_CONSTR')+'&\n') if instance.type == 'dock': - f.write('{:79}'.format(' n_ene=19 CONSTR_HOMOL=20')+'&\n') + f.write('{:79}'.format(' n_ene=19 CONSTR_HOMOL=24')+'&\n') if instance.unres_ff =='NEWCT-9P': f.write('{:79}'.format('tormode=2 ')+'&\n') f.write('BOXX='+str(instance.boxx)+' BOXY='+str(instance.boxy)+ @@ -462,7 +462,7 @@ CUTOFF=7.00000 WCORR4=0.00000""" f.write('READ2SIGMA \n') for i in range(1,10): f.write('model0'+str(i)+'.pdb\n') - for i in range(10,21): + for i in range(10,25): f.write('model'+str(i)+'.pdb\n') if instance.md_2d != '': @@ -517,7 +517,7 @@ CUTOFF=7.00000 WCORR4=0.00000""" if instance.md_2d != '': f.write('{:79}'.format(' WITH_DIHED_CONSTR')+'&\n') if instance.type == 'dock': - f.write('{:79}'.format(' CONSTR_HOMOL=20')+'&\n') + f.write('{:79}'.format(' CONSTR_HOMOL=24')+'&\n') if instance.unres_ff =='NEWCT-9P': f.write('{:79}'.format('tormode=2 ')+'&\n') f.write('BOXX='+str(instance.boxx)+' BOXY='+str(instance.boxy)+ @@ -531,7 +531,7 @@ CUTOFF=7.00000 WCORR4=0.00000""" f.write('READ2SIGMA \n') for i in range(1,10): f.write('model0'+str(i)+'.pdb\n') - for i in range(10,21): + for i in range(10,25): f.write('model'+str(i)+'.pdb\n') if instance.md_2d != '': f.write(seq_2d_write_50(seq_2d_xx(instance.md_2d,seq))) diff --git a/files/generator_v12a b/files/generator_v12a deleted file mode 100755 index 091190afeb73ef094a81054e72a407cb81b907ca..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 35584 zcmeHw4S1Brx%RvH0aW1KC@QsDx9!@KScnM(B-Wo@*vLkMAVv)s*(}K>MDyongOO^D zO=4X`FvpL!)Y5bKT57F_ww#IyM|F5g_cGxN;zH_tpX^StxUyScll_-iEqQO2e~L=(~MIL zm+=kb>&6H`GVyV74W%Nd(&Lh~N=He&bfg*hOiL4hX=yIbsPtR`HdLxKq?F{vE|<)T zv?L&kDm4rT1Bi}v9o4`^q!pY|>7dlZxFaGEBprc?E>F_sNjjCTCC0c^s@g|wqfe>i zTbkxViOMcY3=e$~!8#h}6Xym6i&yp;AS6E$B$kFMBCH=Sq30?4tTj zrLwukMRm0crxsjPS2eM&wxOkUV(YZ26Q>sBHaF%@;&$7i2;t7W=6Y61*>OBdr1Lm@ z$Oow2b<@>rUpnW_xeu4$^7Mr{FUw1%6rz_>>g--;)BL+&!6|1ash%cs&R}GW_dP@c&v0eWs+~vnvHWHwB+v zDdetB!RMS5_*M$|H^Ik&PvZ4y3jC@R@ZJ>ggJ7J@p691%uYqw>Q{5O01^o>)S|%Gl zUrl{ugReQ{4~Bd`!*|tU-`qe=ZF49PoKfd*ZVogXK1JapvgYbQ&=(B&>wLEdYeNC8 zwmC%bsyIkv6Icgp8*1X9jOVLrY)Bw)Yzj1Jh?R}?P5xkDIEPw)u%=Q&jOta}5DL^l 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