WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000 &
WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.25 &
CUTOFF=7.00000 WCORR4=0.00000"""
+ elif instance.unres_ff =='NEWCT-9P':
+ w="""WSC=0.81230 WSCP=1.20420 WELEC=0.87690 WBOND=1.00000 WANG=1.97730 &
+WSCLOC=0.063657 WTOR=1.41540 WTORD=0.00000 WCORRH=0.00000 WCORR5=0.00000 &
+WCORR6=0.00000 WEL_LOC=0.036638 WTURN3=1.45110 WTURN4=0.00000 WTURN6=0.00000 &
+WSCCOR=0.00000 WVDWPP=0.33393 WHPB=1.00000 WSCP14=0.00000 &
+CUTOFF=7.00000 WCORR4=0.00000"""
else:
w="""WSC=0.82686 WSCP=0.96947 WELEC=0.79373 WBOND=1.00000 WANG=0.46542 &
WSCLOC=0.07969 WTOR=0.81684 WTORD=0.67806 WCORRH=0.00000 WCORR5=0.00000 &
control_line = control_line+'pdbout '
if instance.min_unres_pdb:
control_line = control_line+'unres_pdb '
+ if instance.unres_ff =='NEWCT-9P':
+ control_line = control_line+'tormode=2 '
type_line = 'print_min_ini print_min_res print_min_stat'\
+' MAXMIN='+str(instance.min_maxmin)\
if instance.md_pdbref:
control_line = control_line+'pdbref '
+
+ if instance.unres_ff =='NEWCT-9P':
+ control_line = control_line+'tormode=2 cart'
- type_line = 'reset_vel=0'\
+ type_line = ' reset_vel=0'\
+' t_bath='+str(instance.md_temp)\
+' nstep='+str(instance.md_nstep)\
+' ntwe='+str(instance.md_ntwe)\
if instance.md_mdpdb:
type_line = type_line + ' mdpdb '
- if instance.type == 'remd' :
+ if instance.type == 'remd' or instance.type == 'dock':
control_line = 'SEED='+str(instance.md_seed)+' '\
+instance.md_start +' re one_letter'\
+ ' BOXX='+str(instance.boxx) \
+ ' BOXY='+str(instance.boxy) \
+ ' BOXZ='+str(instance.boxz) +' '
+
+ if instance.type == 'dock':
+ control_line = control_line+'CONSTR_HOMOL=20 '
if instance.md_pdbref:
control_line = control_line+'pdbref '
+
+ if instance.unres_ff =='NEWCT-9P':
+ control_line = control_line+'tormode=2 cart'
cntrl_saxs=''
if instance.saxs_data != '':
cntrl_saxs=' nsaxs='+str(nsaxs)+' scal_rad='+str(instance.scal_rad)
control_line += cntrl_saxs
- type_line = 'reset_vel='+ str(instance.remd_nstex)\
+ type_line = ' reset_vel='+ str(instance.remd_nstex)\
+' nstep='+str(instance.md_nstep)\
+' ntwe='+str(instance.md_ntwe)\
+' ntwx='+str(instance.md_ntwx)\
type_line = type_line + 'tau_bath='+str(instance.md_tau)
if instance.md_respa:
type_line = type_line + ' respa '
- if instance.md_mdpdb:
- type_line = type_line + ' mdpdb '
+# if instance.md_mdpdb:
+# type_line = type_line + ' mdpdb '
type_line2 = 'nrep='+str(instance.remd_nrep) \
+' nstex='+str(instance.remd_nstex) \
f.write('{:79}'.format(element)+'&\n')
f.write(word_list[-1]+'\n')
- if instance.md_start == 'pdbstart':
+ if instance.md_start == 'pdbstart' and instance.unres_ff !='NEWCT-9P':
+ if instance.type == 'remd' or instance.type == 'dock':
+ f.write('print_min_ini print_min_res print_min_stat maxfun='+
+ str(instance.min_maxfun)+'\n')
+ else:
f.write('print_min_ini print_min_res print_min_stat\n')
- if instance.type == 'remd' :
+ if instance.type == 'remd' or instance.type == 'dock':
word_list = wrapper.wrap(text=type_line2)
for element in word_list[:-1]:
f.write('{:79}'.format(element)+'&\n')
if instance.type == 'min' or instance.md_start == 'pdbstart':
- f.write('plik.pdb\n')
+ if instance.type == 'dock':
+ f.write('plik1ter.pdb\n')
+ else:
+ f.write('plik.pdb\n')
f.write(write_ssbond(instance.ssbond))
if instance.md_2d == '':
f.write('0\n')
else:
+ if instance.unres_ff =='NEWCT-9P':
+ f.write(seq_2d_write_50(seq_2d_xx(instance.md_2d,seq)))
+ else:
f.write(seq_2d_write(seq_2d_xx(instance.md_2d,seq)))
+
+ if instance.type == 'dock':
+ f.write('HOMOL_DIST=0.1 HOMOL_ANGLE=1.0 HOMOL_THETA=1.0 HOMOL_SCD=1.0 DIST_CUT=15.0 &\n')
+ 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):
+ f.write('model'+str(i)+'.pdb\n')
if instance.type == 'md' and instance.md_start != 'pdbstart':
if instance.md_2d == '':
f.write('0\n')
else:
+ if instance.unres_ff =='NEWCT-9P':
+ f.write(seq_2d_write_50(seq_2d_xx(instance.md_2d,seq)))
+ else:
f.write(seq_2d_write(seq_2d_xx(instance.md_2d,seq)))
if instance.md_2d == '':
f.write('0\n')
else:
+ if instance.unres_ff =='NEWCT-9P':
+ f.write(seq_2d_write_50(seq_2d_xx(instance.md_2d,seq)))
+ else:
f.write(seq_2d_write(seq_2d_xx(instance.md_2d,seq)))
os.chdir(instance.jobdirname)
if instance.unres_ff =='FF2':
shutil.copy('../files/pbs.csh','.')
+ elif instance.unres_ff =='NEWCT-9P':
+ shutil.copy('../files/pbs_newct-9p.csh','pbs.csh')
else:
shutil.copy('../files/pbs_new.csh','pbs.csh')
ret_code = subprocess.Popen(' /opt/torque/bin/qsub pbs.csh', shell=True, stdout=subprocess.PIPE, stderr=subprocess.STDOUT)
os.chdir(instance.jobdirname)
if instance.unres_ff =='FF2':
f1 = open('../files/pbs_md.csh', 'r')
+ elif instance.unres_ff =='NEWCT-9P':
+ f1 = open('../files/pbs_md_newct-9p.csh', 'r')
else:
f1 = open('../files/pbs_md_new.csh', 'r')
f2 = open('pbs.csh', 'w')
os.chdir(instance.jobdirname)
if instance.unres_ff =='FF2':
f1 = open('../files/pbs8.csh', 'r')
+ elif instance.unres_ff =='NEWCT-9P':
+ f1 = open('../files/pbs8_newct-9p.csh', 'r')
else:
f1 = open('../files/pbs8_new.csh', 'r')
f2 = open('pbs8.csh', 'w')
f2.write(line.replace('#PBS -l nodes=4:ppn=4', pbs))
elif '$ssbond' in line:
f2.write(line.replace('$ssbond',tmp_ss))
+ elif 'cd $PBS_O_WORKDIR' in line and instance.type == 'dock':
+ f2.write(line)
+ f2.write('../files/generator_v12a plik.pdb plik2.pdb 0 \n')
+ f2.write("sed '/END/q' plik.pdb |grep ATOM > plik1ter.pdb \n")
+ f2.write("echo TER >> plik1ter.pdb \n")
+ f2.write("sed '/END/q' plik2.pdb |grep ATOM >> plik1ter.pdb \n")
else:
tmp1=json.loads(instance.remd_multi_t)
f2.write(line.replace('$temperatures','"'+" ".join(tmp1)+'" '+str(nreplicas)))
f1.close()
f2.close()
+
+ f1 = open('file.seq', 'w')
+ for i in range(0,len(seq),80):
+ f1.write(seq[i:i+80]+'\n')
+ f1.write('\n')
+ f1.close()
+
os.chdir('..')
# write wham & cluster input
isampl=1
else:
isampl=int(instance.md_nstep/instance.md_ntwx*nreplicas/8000)
-
+ f.write('{:79}'.format(' isampl='+str(isampl))+'&\n')
if instance.md_pdbref:
- f.write('{:79}'.format('SEED='+str(instance.md_seed)+' isampl='+str(isampl)+
+ f.write('{:79}'.format('SEED='+str(instance.md_seed)+
' einicheck=1 rescale=2 delta=0.02 cxfile classify')+'&\n')
else:
- f.write('{:79}'.format('SEED='+str(instance.md_seed)+' isampl='+str(isampl)+
+ f.write('{:79}'.format('SEED='+str(instance.md_seed)+
' einicheck=1 rescale=2 delta=0.02 cxfile')+'&\n')
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')
+ if instance.unres_ff =='NEWCT-9P':
+ f.write('{:79}'.format('tormode=2 ')+'&\n')
f.write('BOXX='+str(instance.boxx)+' BOXY='+str(instance.boxy)+
' BOXZ='+str(instance.boxz)+cntrl_saxs +'\n')
f.write(write_ssbond(instance.ssbond))
+ if instance.type == 'dock':
+ f.write('HOMOL_DIST=0.1 HOMOL_ANGLE=1.0 HOMOL_THETA=1.0 HOMOL_SCD=1.0 DIST_CUT=15.0 &\n')
+ f.write('READ2SIGMA \n')
+ for i in range(1,10):
+ f.write('model0'+str(i)+'.pdb\n')
+ for i in range(10,21):
+ f.write('model'+str(i)+'.pdb\n')
+
if instance.md_2d != '':
f.write(seq_2d_write_50(seq_2d_xx(instance.md_2d,seq)))
if instance.saxs_data != '':
+ saxs_r=[]
+ saxs_P=[]
+ saxs_norm=0
+ r_last=None
fsaxs = open(instance.jobdirname+'/saxs.data', 'w')
lines=instance.saxs_data.split('\n')
for line in lines:
tmp=line.split()
if len(tmp)==2:
f.write(tmp[0]+' '+tmp[1]+'\n')
- fsaxs.write(tmp[0]+' '+tmp[1]+'\n')
+ saxs_r.append(tmp[0])
+ saxs_P.append(float(tmp[1]))
+ if r_last==None:
+ r_last=float(tmp[0])
+ else:
+ saxs_norm += float(tmp[1])*(float(tmp[0])-r_last)
+ r_last=float(tmp[0])
+ for r,p in zip(saxs_r,saxs_P):
+ fsaxs.write('{} {}\n'.format(r,p/saxs_norm))
fsaxs.close()
f.write(w+'\n')
f.write('file_MD000\n')
if instance.md_pdbref:
f.write('pdbref\n')
- f.write('plik.pdb\n')
+ if instance.type == 'dock':
+ f.write('plik1ter.pdb\n')
+ else:
+ f.write('plik.pdb\n')
with open(instance.jobdirname+'/file_cluster.inp','w') as f:
+' temper='+str(instance.remd_cluter_temp))+'&\n')
if instance.md_2d != '':
f.write('{:79}'.format(' WITH_DIHED_CONSTR')+'&\n')
+ if instance.type == 'dock':
+ f.write('{:79}'.format(' CONSTR_HOMOL=20')+'&\n')
+ if instance.unres_ff =='NEWCT-9P':
+ f.write('{:79}'.format('tormode=2 ')+'&\n')
f.write('BOXX='+str(instance.boxx)+' BOXY='+str(instance.boxy)+
' BOXZ='+str(instance.boxz)+cntrl_saxs +'\n')
f.write(w+'\n')
for i in range(0,len(seq),80):
f.write(seq[i:i+80]+'\n')
f.write(write_ssbond(instance.ssbond))
+ if instance.type == 'dock':
+ f.write('HOMOL_DIST=0.1 HOMOL_ANGLE=1.0 HOMOL_THETA=1.0 HOMOL_SCD=1.0 DIST_CUT=15.0 &\n')
+ f.write('READ2SIGMA \n')
+ for i in range(1,10):
+ f.write('model0'+str(i)+'.pdb\n')
+ for i in range(10,21):
+ f.write('model'+str(i)+'.pdb\n')
if instance.md_2d != '':
f.write(seq_2d_write_50(seq_2d_xx(instance.md_2d,seq)))
if instance.saxs_data != '':
projects / django_unres.git / blobdiff