3 from django.db.models.signals import post_save, post_delete
4 from django.dispatch import receiver
5 from .models import Task
10 from string import Template
14 logger = logging.getLogger(__name__)
16 def seq_2d_xx(line,seq):
17 line=line.replace(" ","")
19 for ii in range(0,len(line)):
25 return("".join(lista))
27 def seq_2d_write(line):
28 line=line.replace(" ", "")
29 out='{:d}\n{:6.1f}\n'.format(len(line),50.0)
31 out=out+'{:5d}{:8.3f}{:8.3f}\n'.format(i,0.0,180.0)
32 for ii in range(1,len(line)-2):
34 if line[ii:ii+2]=='HH':
35 out=out+'{:5d}{:8.3f}{:8.3f}\n'.format(i,50.0,20.0)
36 elif line[ii:ii+2]=='EE':
37 out=out+'{:5d}{:8.3f}{:8.3f}\n'.format(i,180.0,40.0)
39 out=out+'{:5d}{:8.3f}{:8.3f}\n'.format(i,0.0,180.0)
42 def seq_2d_write_50(line):
43 line=line.replace(" ", "")
44 out='{:d}\n'.format(len(line))
46 out=out+'{:5d}{:8.3f}{:8.3f}{:8.3f}\n'.format(i,0.0,180.0,50.0)
47 for ii in range(1,len(line)-2):
49 if line[ii:ii+2]=='HH':
50 out=out+'{:5d}{:8.3f}{:8.3f}{:8.3f}\n'.format(i,50.0,20.0,50.0)
51 elif line[ii:ii+2]=='EE':
52 out=out+'{:5d}{:8.3f}{:8.3f}{:8.3f}\n'.format(i,180.0,40.0,50.0)
54 out=out+'{:5d}{:8.3f}{:8.3f}{:8.3f}\n'.format(i,0.0,180.0,50.0)
57 def write_ssbond(ssbond):
60 ssbond=json.loads(ssbond)
64 list_sorted=sorted(list)
67 return str(len(list))+' '+' '.join(map(str,list_sorted))+'\n'+\
68 str(len(ssbond))+' '+' '.join(map(str,list))+'\n'
73 @receiver(post_save, sender=Task)
74 def write_on_task_save(sender, instance, **kwargs):
75 if instance.ready and not instance.done and instance.running==0:
76 if (not os.path.isdir(instance.jobdirname)):
77 os.mkdir(instance.jobdirname)
78 # os.chdir(instance.jobdirname)
82 #md=Template('nstep=$nstep ntwe=100 ntwx=100 dt=0.20 damax=10.0 lang=1'+
83 # 't_bath=300 reset_vel=0 respa ntime_split=1 maxtime_split=512 mdpdb')
84 #wrapper = textwrap.TextWrapper(width=70)
85 #word_list = wrapper.wrap(text=md.substitute(nstep=str(nstep)))
87 if instance.unres_ff =='FF2':
88 w="""WSC=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954 &
89 WSCLOC=0.10554 WTOR=1.34316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000 &
90 WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000 &
91 WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.25 &
92 CUTOFF=7.00000 WCORR4=0.00000"""
94 w="""WSC=0.82686 WSCP=0.96947 WELEC=0.79373 WBOND=1.00000 WANG=0.46542 &
95 WSCLOC=0.07969 WTOR=0.81684 WTORD=0.67806 WCORRH=0.00000 WCORR5=0.00000 &
96 WCORR6=0.00000 WEL_LOC=0.71100 WTURN3=2.30298 WTURN4=0.86517 WTURN6=0.00000 &
97 WSCCOR=0.14577 WVDWPP=0.17781 WHPB=1.00000 WSCP14=0.00000 &
98 CUTOFF=7.00000 WCORR4=0.00000"""
101 with open(instance.jobdirname+'/file.inp','w') as f:
102 f.write(instance.name + ' UNRES server job'+ '\n')
104 if instance.type == 'min' :
106 control_line = 'SEED='+str(instance.md_seed)+' ' \
107 + instance.min_choice \
108 + ' pdbstart pdbref ' \
109 + ' BOXX='+str(instance.boxx) \
110 + ' BOXY='+str(instance.boxy) \
111 + ' BOXZ='+str(instance.boxz) +' '
112 if not instance.min_overlap:
113 control_line = control_line+'overlap '
114 if not instance.min_searchsc:
115 control_line = control_line+'nosearchsc '
116 if instance.min_pdbout:
117 control_line = control_line+'pdbout '
118 if instance.min_unres_pdb:
119 control_line = control_line+'unres_pdb '
121 type_line = 'print_min_ini print_min_res print_min_stat'\
122 +' MAXMIN='+str(instance.min_maxmin)\
123 +' MAXFUN='+str(instance.min_maxfun)
126 seq=instance.md_seq.replace(" ","")
134 nogly ='CDSQKIPTFNHLRWAVEYMcdsqkiptfnhlrwaveym'
135 seq2 = ''.join([c for c in seq if c in nogly])
137 dimen3=(dimen3+len(seq2))*3
140 if instance.type == 'md' :
141 control_line = 'SEED='+str(instance.md_seed)+' '\
142 +instance.md_start +' md one_letter'\
143 + ' BOXX='+str(instance.boxx) \
144 + ' BOXY='+str(instance.boxy) \
145 + ' BOXZ='+str(instance.boxz) +' '
147 if instance.md_pdbref:
148 control_line = control_line+'pdbref '
150 type_line = 'reset_vel=0'\
151 +' t_bath='+str(instance.md_temp)\
152 +' nstep='+str(instance.md_nstep)\
153 +' ntwe='+str(instance.md_ntwe)\
154 +' ntwx='+str(instance.md_ntwx)\
155 +' dt='+str(instance.md_dt)
156 if instance.md_lang == 'langevin':
157 type_line = type_line + ' lang=1 '
158 type_line = type_line + 'scal_fric='+str(instance.md_scal_fric)
159 if instance.md_lang == 'berendsen':
160 type_line = type_line + ' lang=0 tbf '
161 type_line = type_line + 'tau_bath='+str(instance.md_tau)
162 if instance.md_respa:
163 type_line = type_line + ' respa '
164 if instance.md_mdpdb:
165 type_line = type_line + ' mdpdb '
167 if instance.type == 'remd' :
168 control_line = 'SEED='+str(instance.md_seed)+' '\
169 +instance.md_start +' re one_letter'\
170 + ' BOXX='+str(instance.boxx) \
171 + ' BOXY='+str(instance.boxy) \
172 + ' BOXZ='+str(instance.boxz) +' '
174 if instance.md_pdbref:
175 control_line = control_line+'pdbref '
178 if instance.saxs_data != '':
179 lines=instance.saxs_data.split('\n')
182 if len(line.split())==2:
184 cntrl_saxs=' nsaxs='+str(nsaxs)+' scal_rad='+str(instance.scal_rad)
185 control_line += cntrl_saxs
187 type_line = 'reset_vel='+ str(instance.remd_nstex)\
188 +' nstep='+str(instance.md_nstep)\
189 +' ntwe='+str(instance.md_ntwe)\
190 +' ntwx='+str(instance.md_ntwx)\
191 +' dt='+str(instance.md_dt)
192 if instance.md_lang == 'langevin':
193 type_line = type_line + ' lang=1 '
194 type_line = type_line + 'scal_fric='+str(instance.md_scal_fric)
195 if instance.md_lang == 'berendsen':
196 type_line = type_line + ' lang=0 tbf '
197 type_line = type_line + 'tau_bath='+str(instance.md_tau)
198 if instance.md_respa:
199 type_line = type_line + ' respa '
200 if instance.md_mdpdb:
201 type_line = type_line + ' mdpdb '
203 type_line2 = 'nrep='+str(instance.remd_nrep) \
204 +' nstex='+str(instance.remd_nstex) \
205 +' tlist mlist sync nsyn='+str(instance.remd_nstex)\
206 +' traj1file rest1file TRAJCACHE=200'
208 if instance.md_start == 'pdbstart':
209 type_line = type_line + ' preminim cart'
211 wrapper = textwrap.TextWrapper(width=70)
213 word_list = wrapper.wrap(text=control_line)
214 for element in word_list[:-1]:
215 f.write('{:79}'.format(element)+'&\n')
216 f.write(word_list[-1]+'\n')
218 word_list = wrapper.wrap(text=type_line)
219 for element in word_list[:-1]:
220 f.write('{:79}'.format(element)+'&\n')
221 f.write(word_list[-1]+'\n')
223 if instance.md_start == 'pdbstart':
224 f.write('print_min_ini print_min_res print_min_stat\n')
227 if instance.type == 'remd' :
228 word_list = wrapper.wrap(text=type_line2)
229 for element in word_list[:-1]:
230 f.write('{:79}'.format(element)+'&\n')
231 f.write(word_list[-1]+'\n')
233 tmp1=json.loads(instance.remd_multi_t)
235 word_list = wrapper.wrap(text=string1.join(tmp1))
236 for element in word_list[:-1]:
237 f.write('{:79}'.format(element)+'&\n')
238 f.write(word_list[-1]+'\n')
240 tmp1=json.loads(instance.remd_multi_m)
242 word_list = wrapper.wrap(text=string1.join(tmp1))
243 for element in word_list[:-1]:
244 f.write('{:79}'.format(element)+'&\n')
245 f.write(word_list[-1]+'\n')
247 if instance.saxs_data != '':
248 w+=' wsaxs='+str(instance.wsaxs)
252 if instance.type == 'min' or instance.md_start == 'pdbstart':
253 f.write('plik.pdb\n')
254 f.write(write_ssbond(instance.ssbond))
255 if instance.md_2d == '':
258 f.write(seq_2d_write(seq_2d_xx(instance.md_2d,seq)))
260 if instance.type == 'md' and instance.md_start != 'pdbstart':
262 if instance.md_pdbref:
263 f.write('plik.pdb\n')
264 f.write(str(len(seq))+'\n')
265 for i in range(0,len(seq),80):
266 f.write(seq[i:i+80]+'\n')
268 if instance.md_2d == '':
271 f.write(seq_2d_write(seq_2d_xx(instance.md_2d,seq)))
274 if instance.type == 'remd' and instance.md_start != 'pdbstart':
276 if instance.md_pdbref:
277 f.write('plik.pdb\n')
278 f.write(str(len(seq))+'\n')
279 for i in range(0,len(seq),80):
280 f.write(seq[i:i+80]+'\n')
282 if instance.md_2d == '':
285 f.write(seq_2d_write(seq_2d_xx(instance.md_2d,seq)))
288 if instance.saxs_data != '':
289 lines=instance.saxs_data.split('\n')
293 f.write(tmp[0]+' '+tmp[1]+'\n')
296 if instance.type == 'min':
297 os.chdir(instance.jobdirname)
298 if instance.unres_ff =='FF2':
299 shutil.copy('../files/pbs.csh','.')
301 shutil.copy('../files/pbs_new.csh','pbs.csh')
302 ret_code = subprocess.Popen(' /opt/torque/bin/qsub pbs.csh', shell=True, stdout=subprocess.PIPE, stderr=subprocess.STDOUT)
304 elif instance.type == 'md':
305 os.chdir(instance.jobdirname)
306 if instance.unres_ff =='FF2':
307 f1 = open('../files/pbs_md.csh', 'r')
309 f1 = open('../files/pbs_md_new.csh', 'r')
310 f2 = open('pbs.csh', 'w')
312 f2.write(line.replace('$dimen3',str(dimen3)+' '+str(instance.md_temp) ))
316 f1 = open('file.seq', 'w')
317 for i in range(0,len(seq),80):
318 f1.write(seq[i:i+80]+'\n')
321 ret_code = subprocess.Popen(' /opt/torque/bin/qsub pbs.csh', shell=True, stdout=subprocess.PIPE, stderr=subprocess.STDOUT)
324 # instance.type == 'remd'
325 tmp1=json.loads(instance.remd_multi_m)
326 nreplicas=sum(map(int, tmp1))
327 # hardcoded for 4 core nodes with FGPROC=2
328 nodes=int(nreplicas*2/4)
329 reszta = nreplicas*2-nodes*4
331 pbs = '#PBS -l nodes='+str(nodes)+':ppn=4'
333 pbs = '#PBS -l nodes='+str(nodes)+':ppn=4+1:ppn='+str(reszta)
336 if instance.ssbond!='':
339 for i in range(0,len(seq)):
344 ss=json.loads(instance.ssbond)
346 l.append(e[0]-ix[e[0]])
347 l.append(e[1]-ix[e[1]])
348 tmp_ss=' '.join(map(str,l))
350 os.chdir(instance.jobdirname)
351 if instance.unres_ff =='FF2':
352 f1 = open('../files/pbs8.csh', 'r')
354 f1 = open('../files/pbs8_new.csh', 'r')
355 f2 = open('pbs8.csh', 'w')
357 if '#PBS -l nodes=4:ppn=4' in line:
358 f2.write(line.replace('#PBS -l nodes=4:ppn=4', pbs))
359 elif '$ssbond' in line:
360 f2.write(line.replace('$ssbond',tmp_ss))
362 tmp1=json.loads(instance.remd_multi_t)
363 f2.write(line.replace('$temperatures','"'+" ".join(tmp1)+'" '+str(nreplicas)))
368 # write wham & cluster input
369 with open(instance.jobdirname+'/file_wham.inp','w') as f:
370 if instance.md_nstep/instance.md_ntwx*nreplicas<=8000:
373 isampl=int(instance.md_nstep/instance.md_ntwx*nreplicas/8000)
375 if instance.md_pdbref:
376 f.write('{:79}'.format('SEED='+str(instance.md_seed)+' isampl='+str(isampl)+
377 ' einicheck=1 rescale=2 delta=0.02 cxfile classify')+'&\n')
379 f.write('{:79}'.format('SEED='+str(instance.md_seed)+' isampl='+str(isampl)+
380 ' einicheck=1 rescale=2 delta=0.02 cxfile')+'&\n')
381 if instance.md_2d != '':
382 f.write('{:79}'.format(' WITH_DIHED_CONSTR')+'&\n')
383 f.write('BOXX='+str(instance.boxx)+' BOXY='+str(instance.boxy)+
384 ' BOXZ='+str(instance.boxz)+cntrl_saxs +'\n')
386 f.write('nres='+str(len(seq))+' one_letter\n')
387 for i in range(0,len(seq),80):
388 f.write(seq[i:i+80]+'\n')
390 f.write(write_ssbond(instance.ssbond))
392 if instance.md_2d != '':
393 f.write(seq_2d_write_50(seq_2d_xx(instance.md_2d,seq)))
395 if instance.saxs_data != '':
396 fsaxs = open(instance.jobdirname+'/saxs.data', 'w')
397 lines=instance.saxs_data.split('\n')
401 f.write(tmp[0]+' '+tmp[1]+'\n')
402 fsaxs.write(tmp[0]+' '+tmp[1]+'\n')
407 f.write('nt='+str(instance.remd_nrep)+' replica read_iset\n')
408 tmp1=json.loads(instance.remd_multi_t)
410 f.write('nr=1 temp='+element+' fi=0.0 0.0 0.0 0.0 0.0\n')
411 f.write('kh= 0.0 Q0=0.0\n')
412 rec=instance.md_nstep/instance.md_ntwx
413 f.write('nfile_cx=1 rec_start='+str(rec/10)
414 +' rec_end='+str(rec)+' totraj='+str(nreplicas)+'\n')
415 f.write('file_MD000\n')
416 if instance.md_pdbref:
418 f.write('plik.pdb\n')
421 with open(instance.jobdirname+'/file_cluster.inp','w') as f:
422 f.write(instance.name + ' UNRES server job'+ '\n')
423 f.write('{:79}'.format('nres='+str(len(seq))
424 +' one_letter rescale=2 PRINT_CART PDBOUT=1 iopt=1'
425 +' temper='+str(instance.remd_cluter_temp))+'&\n')
426 if instance.md_2d != '':
427 f.write('{:79}'.format(' WITH_DIHED_CONSTR')+'&\n')
428 f.write('BOXX='+str(instance.boxx)+' BOXY='+str(instance.boxy)+
429 ' BOXZ='+str(instance.boxz)+cntrl_saxs +'\n')
431 for i in range(0,len(seq),80):
432 f.write(seq[i:i+80]+'\n')
433 f.write(write_ssbond(instance.ssbond))
434 if instance.md_2d != '':
435 f.write(seq_2d_write_50(seq_2d_xx(instance.md_2d,seq)))
436 if instance.saxs_data != '':
437 lines=instance.saxs_data.split('\n')
441 f.write(tmp[0]+' '+tmp[1]+'\n')
443 os.chdir(instance.jobdirname)
444 ret_code = subprocess.Popen(' /opt/torque/bin/qsub pbs8.csh', shell=True, stdout=subprocess.PIPE, stderr=subprocess.STDOUT)
447 print ret_code.stdout.readlines()
448 logger.warning("Dir \"%s\" has been saved." % instance.jobdirname)
450 @receiver(post_delete, sender=Task)
451 def delete_on_task_del(sender, instance, **kwargs):
452 if instance.jobdirname:
453 if os.path.isdir(instance.jobdirname):
454 shutil.rmtree(instance.jobdirname)
455 logger.warning("Dir \"%s\" has been rm." % instance.jobdirname)