2 implicit real*8 (a-h,o-z)
8 include 'COMMON.CONTROL'
9 include 'COMMON.SBRIDGE'
10 include 'COMMON.IOUNITS'
11 include 'COMMON.CHAIN'
13 C Read force-field parameters except weights
15 C Read job setup parameters
17 C Read control parameters for energy minimzation if required
18 if (minim) call read_minim
19 C Read MCM control parameters if required
20 if (modecalc.eq.3 .or. modecalc.eq.6) call mcmread
21 C Read MD control parameters if reqjuired
22 if (modecalc.eq.12) call read_MDpar
23 C Read MREMD control parameters if required
24 if (modecalc.eq.14) then
28 C Read MUCA control parameters if required
29 if (lmuca) call read_muca
30 C Read CSA control parameters if required (from fort.40 if exists
31 C otherwise from general input file)
32 csa if (modecalc.eq.8) then
33 csa inquire (file="fort.40",exist=file_exist)
34 csa if (.not.file_exist) call csaread
36 cfmc if (modecalc.eq.10) call mcmfread
37 C Read molecule information, molecule geometry, energy-term weights, and
38 C restraints if requested
40 C Print restraint information
42 if (.not. out1file .or. me.eq.king) then
45 &write (iout,'(a,i5,a)') "The following",nhpb-nss,
46 & " distance constraints have been imposed"
48 write (iout,'(3i6,i2,3f10.5)') i-nss,ihpb(i),jhpb(i),
49 & ibecarb(i),dhpb(i),dhpb1(i),forcon(i)
54 c print *,"Processor",myrank," leaves READRTNS"
57 C-------------------------------------------------------------------------------
58 subroutine read_control
62 implicit real*8 (a-h,o-z)
66 logical OKRandom, prng_restart
69 include 'COMMON.IOUNITS'
70 include 'COMMON.TIME1'
71 include 'COMMON.THREAD'
72 include 'COMMON.SBRIDGE'
73 include 'COMMON.CONTROL'
76 include 'COMMON.HEADER'
77 csa include 'COMMON.CSA'
78 include 'COMMON.CHAIN'
81 include 'COMMON.FFIELD'
82 include 'COMMON.SETUP'
83 COMMON /MACHSW/ KDIAG,ICORFL,IXDR
84 character*8 diagmeth(0:3) /'Library','EVVRSP','Givens','Jacobi'/
86 character*320 controlcard
91 read (INP,'(a)') titel
92 call card_concat(controlcard)
93 c out1file=index(controlcard,'OUT1FILE').gt.0 .or. fg_rank.gt.0
94 c print *,"Processor",me," fg_rank",fg_rank," out1file",out1file
95 call reada(controlcard,'SEED',seed,0.0D0)
96 call random_init(seed)
97 C Set up the time limit (caution! The time must be input in minutes!)
98 read_cart=index(controlcard,'READ_CART').gt.0
99 call readi(controlcard,'CONSTR_DIST',constr_dist,0)
100 call readi(controlcard,'CONSTR_HOMOL',constr_homology,0)
101 call reada(controlcard,'TIMLIM',timlim,960.0D0) ! default 16 hours
102 unres_pdb = index(controlcard,'UNRES_PDB') .gt. 0
103 call reada(controlcard,'SAFETY',safety,30.0D0) ! default 30 minutes
104 call reada(controlcard,'RMSDBC',rmsdbc,3.0D0)
105 call reada(controlcard,'RMSDBC1',rmsdbc1,0.5D0)
106 call reada(controlcard,'RMSDBC1MAX',rmsdbc1max,1.5D0)
107 call reada(controlcard,'RMSDBCM',rmsdbcm,3.0D0)
108 call reada(controlcard,'DRMS',drms,0.1D0)
109 if(me.eq.king .or. .not. out1file .and. fg_rank.eq.0) then
110 write (iout,'(a,f10.1)')'RMSDBC = ',rmsdbc
111 write (iout,'(a,f10.1)')'RMSDBC1 = ',rmsdbc1
112 write (iout,'(a,f10.1)')'RMSDBC1MAX = ',rmsdbc1max
113 write (iout,'(a,f10.1)')'DRMS = ',drms
114 write (iout,'(a,f10.1)')'RMSDBCM = ',rmsdbcm
115 write (iout,'(a,f10.1)') 'Time limit (min):',timlim
117 call readi(controlcard,'NZ_START',nz_start,0)
118 call readi(controlcard,'NZ_END',nz_end,0)
119 call readi(controlcard,'IZ_SC',iz_sc,0)
121 safety = 60.0d0*safety
124 call reada(controlcard,"T_BATH",t_bath,300.0d0)
125 minim=(index(controlcard,'MINIMIZE').gt.0)
126 dccart=(index(controlcard,'CART').gt.0)
127 overlapsc=(index(controlcard,'OVERLAP').gt.0)
128 overlapsc=.not.overlapsc
129 searchsc=(index(controlcard,'NOSEARCHSC').gt.0)
130 searchsc=.not.searchsc
131 sideadd=(index(controlcard,'SIDEADD').gt.0)
132 energy_dec=(index(controlcard,'ENERGY_DEC').gt.0)
133 outpdb=(index(controlcard,'PDBOUT').gt.0)
134 outx=(index(controlcard,'XOUT').gt.0)
135 outmol2=(index(controlcard,'MOL2OUT').gt.0)
136 pdbref=(index(controlcard,'PDBREF').gt.0)
137 refstr=pdbref .or. (index(controlcard,'REFSTR').gt.0)
138 indpdb=index(controlcard,'PDBSTART')
139 extconf=(index(controlcard,'EXTCONF').gt.0)
140 call readi(controlcard,'IPRINT',iprint,0)
141 call readi(controlcard,'MAXGEN',maxgen,10000)
142 call readi(controlcard,'MAXOVERLAP',maxoverlap,1000)
143 call readi(controlcard,"KDIAG",kdiag,0)
144 call readi(controlcard,"RESCALE_MODE",rescale_mode,2)
145 if(me.eq.king .or. .not. out1file .and. fg_rank.eq.0)
146 & write (iout,*) "RESCALE_MODE",rescale_mode
147 split_ene=index(controlcard,'SPLIT_ENE').gt.0
148 if (index(controlcard,'REGULAR').gt.0.0D0) then
149 call reada(controlcard,'WEIDIS',weidis,0.1D0)
153 if (index(controlcard,'CHECKGRAD').gt.0) then
155 if (index(controlcard,'CART').gt.0) then
157 elseif (index(controlcard,'CARINT').gt.0) then
162 elseif (index(controlcard,'THREAD').gt.0) then
164 call readi(controlcard,'THREAD',nthread,0)
165 if (nthread.gt.0) then
166 call reada(controlcard,'WEIDIS',weidis,0.1D0)
169 & write (iout,'(a)')'A number has to follow the THREAD keyword.'
170 stop 'Error termination in Read_Control.'
172 else if (index(controlcard,'MCMA').gt.0) then
174 else if (index(controlcard,'MCEE').gt.0) then
176 else if (index(controlcard,'MULTCONF').gt.0) then
178 else if (index(controlcard,'MAP').gt.0) then
180 call readi(controlcard,'MAP',nmap,0)
181 else if (index(controlcard,'CSA').gt.0) then
182 write(*,*) "CSA not supported in this version"
185 crc else if (index(controlcard,'ZSCORE').gt.0) then
187 crc ZSCORE is rm from UNRES, modecalc=9 is available
190 cfcm else if (index(controlcard,'MCMF').gt.0) then
192 else if (index(controlcard,'SOFTREG').gt.0) then
194 else if (index(controlcard,'CHECK_BOND').gt.0) then
196 else if (index(controlcard,'TEST').gt.0) then
198 else if (index(controlcard,'MD').gt.0) then
200 else if (index(controlcard,'RE ').gt.0) then
204 lmuca=index(controlcard,'MUCA').gt.0
205 call readi(controlcard,'MUCADYN',mucadyn,0)
206 call readi(controlcard,'MUCASMOOTH',muca_smooth,0)
207 if (lmuca .and. (me.eq.king .or. .not.out1file ))
209 write (iout,*) 'MUCADYN=',mucadyn
210 write (iout,*) 'MUCASMOOTH=',muca_smooth
213 iscode=index(controlcard,'ONE_LETTER')
214 indphi=index(controlcard,'PHI')
215 indback=index(controlcard,'BACK')
216 iranconf=index(controlcard,'RAND_CONF')
217 i2ndstr=index(controlcard,'USE_SEC_PRED')
218 gradout=index(controlcard,'GRADOUT').gt.0
219 gnorm_check=index(controlcard,'GNORM_CHECK').gt.0
221 if(me.eq.king.or..not.out1file)
222 & write (iout,'(2a)') diagmeth(kdiag),
223 & ' routine used to diagonalize matrices.'
226 c--------------------------------------------------------------------------
227 subroutine read_REMDpar
231 implicit real*8 (a-h,o-z)
233 include 'COMMON.IOUNITS'
234 include 'COMMON.TIME1'
237 include 'COMMON.LANGEVIN'
239 include 'COMMON.LANGEVIN.lang0'
241 include 'COMMON.INTERACT'
242 include 'COMMON.NAMES'
244 include 'COMMON.REMD'
245 include 'COMMON.CONTROL'
246 include 'COMMON.SETUP'
248 character*320 controlcard
249 character*3200 controlcard1
250 integer iremd_m_total
252 if(me.eq.king.or..not.out1file)
253 & write (iout,*) "REMD setup"
255 call card_concat(controlcard)
256 call readi(controlcard,"NREP",nrep,3)
257 call readi(controlcard,"NSTEX",nstex,1000)
258 call reada(controlcard,"RETMIN",retmin,10.0d0)
259 call reada(controlcard,"RETMAX",retmax,1000.0d0)
260 mremdsync=(index(controlcard,'SYNC').gt.0)
261 call readi(controlcard,"NSYN",i_sync_step,100)
262 restart1file=(index(controlcard,'REST1FILE').gt.0)
263 traj1file=(index(controlcard,'TRAJ1FILE').gt.0)
264 call readi(controlcard,"TRAJCACHE",max_cache_traj_use,1)
265 if(max_cache_traj_use.gt.max_cache_traj)
266 & max_cache_traj_use=max_cache_traj
267 if(me.eq.king.or..not.out1file) then
268 cd if (traj1file) then
269 crc caching is in testing - NTWX is not ignored
270 cd write (iout,*) "NTWX value is ignored"
271 cd write (iout,*) " trajectory is stored to one file by master"
272 cd write (iout,*) " before exchange at NSTEX intervals"
274 write (iout,*) "NREP= ",nrep
275 write (iout,*) "NSTEX= ",nstex
276 write (iout,*) "SYNC= ",mremdsync
277 write (iout,*) "NSYN= ",i_sync_step
278 write (iout,*) "TRAJCACHE= ",max_cache_traj_use
281 t_exchange_only=(index(controlcard,'TONLY').gt.0)
282 call readi(controlcard,"HREMD",hremd,0)
283 if((me.eq.king.or..not.out1file).and.hremd.gt.0) then
284 write (iout,*) "Hamiltonian REMD with ",hremd," sets of weights"
286 if(usampl.and.hremd.gt.0) then
288 & "========== ERROR: USAMPL and HREMD cannot be used together"
290 call MPI_Abort(MPI_COMM_WORLD,IERROR,ERRCODE)
297 if (index(controlcard,'TLIST').gt.0) then
299 call card_concat(controlcard1)
300 read(controlcard1,*) (remd_t(i),i=1,nrep)
301 if(me.eq.king.or..not.out1file)
302 & write (iout,*)'tlist',(remd_t(i),i=1,nrep)
305 if (index(controlcard,'MLIST').gt.0) then
307 call card_concat(controlcard1)
308 read(controlcard1,*) (remd_m(i),i=1,nrep)
309 if(me.eq.king.or..not.out1file) then
310 write (iout,*)'mlist',(remd_m(i),i=1,nrep)
313 iremd_m_total=iremd_m_total+remd_m(i)
316 write (iout,*) 'Total number of replicas ',
317 & iremd_m_total*hremd
319 write (iout,*) 'Total number of replicas ',iremd_m_total
323 if(me.eq.king.or..not.out1file)
324 & write (iout,'(/30(1h=),a,29(1h=)/)') " End of REMD run setup "
327 c--------------------------------------------------------------------------
328 subroutine read_MDpar
332 implicit real*8 (a-h,o-z)
334 include 'COMMON.IOUNITS'
335 include 'COMMON.TIME1'
338 include 'COMMON.LANGEVIN'
340 include 'COMMON.LANGEVIN.lang0'
342 include 'COMMON.INTERACT'
343 include 'COMMON.NAMES'
345 include 'COMMON.SETUP'
346 include 'COMMON.CONTROL'
347 include 'COMMON.SPLITELE'
349 character*320 controlcard
351 call card_concat(controlcard)
352 call readi(controlcard,"NSTEP",n_timestep,1000000)
353 call readi(controlcard,"NTWE",ntwe,100)
354 call readi(controlcard,"NTWX",ntwx,1000)
355 call reada(controlcard,"DT",d_time,1.0d-1)
356 call reada(controlcard,"DVMAX",dvmax,2.0d1)
357 call reada(controlcard,"DAMAX",damax,1.0d1)
358 call reada(controlcard,"EDRIFTMAX",edriftmax,1.0d+1)
359 call readi(controlcard,"LANG",lang,0)
360 RESPA = index(controlcard,"RESPA") .gt. 0
361 call readi(controlcard,"NTIME_SPLIT",ntime_split,1)
362 ntime_split0=ntime_split
363 call readi(controlcard,"MAXTIME_SPLIT",maxtime_split,64)
364 ntime_split0=ntime_split
365 call reada(controlcard,"R_CUT",r_cut,2.0d0)
366 call reada(controlcard,"LAMBDA",rlamb,0.3d0)
367 rest = index(controlcard,"REST").gt.0
368 tbf = index(controlcard,"TBF").gt.0
369 call readi(controlcard,"HMC",hmc,0)
370 tnp = index(controlcard,"NOSEPOINCARE99").gt.0
371 tnp1 = index(controlcard,"NOSEPOINCARE01").gt.0
372 tnh = index(controlcard,"NOSEHOOVER96").gt.0
373 if (RESPA.and.tnh)then
374 xiresp = index(controlcard,"XIRESP").gt.0
376 call reada(controlcard,"Q_NP",Q_np,0.1d0)
377 usampl = index(controlcard,"USAMPL").gt.0
378 mdpdb = index(controlcard,"MDPDB").gt.0
379 call reada(controlcard,"T_BATH",t_bath,300.0d0)
380 call reada(controlcard,"TAU_BATH",tau_bath,1.0d-1)
381 call reada(controlcard,"EQ_TIME",eq_time,1.0d+4)
382 call readi(controlcard,"RESET_MOMENT",count_reset_moment,1000)
383 if (count_reset_moment.eq.0) count_reset_moment=1000000000
384 call readi(controlcard,"RESET_VEL",count_reset_vel,1000)
385 reset_moment=lang.eq.0 .and. tbf .and. count_reset_moment.gt.0
386 reset_vel=lang.eq.0 .and. tbf .and. count_reset_vel.gt.0
387 if (count_reset_vel.eq.0) count_reset_vel=1000000000
388 large = index(controlcard,"LARGE").gt.0
389 print_compon = index(controlcard,"PRINT_COMPON").gt.0
390 rattle = index(controlcard,"RATTLE").gt.0
391 preminim = index(controlcard,"PREMINIM").gt.0
393 dccart=(index(controlcard,'CART').gt.0)
396 c if performing umbrella sampling, fragments constrained are read from the fragment file
402 if(me.eq.king.or..not.out1file) then
404 write (iout,'(27(1h=),a26,27(1h=))') " Parameters of the MD run "
406 write (iout,'(a)') "The units are:"
407 write (iout,'(a)') "positions: angstrom, time: 48.9 fs"
408 write (iout,'(2a)') "velocity: angstrom/(48.9 fs),",
409 & " acceleration: angstrom/(48.9 fs)**2"
410 write (iout,'(a)') "energy: kcal/mol, temperature: K"
412 write (iout,'(a60,i10)') "Number of time steps:",n_timestep
413 write (iout,'(a60,f10.5,a)')
414 & "Initial time step of numerical integration:",d_time,
416 write (iout,'(60x,f10.5,a)') d_time*48.9," fs"
418 write (iout,'(2a,i4,a)')
419 & "A-MTS algorithm used; initial time step for fast-varying",
420 & " short-range forces split into",ntime_split," steps."
421 write (iout,'(a,f5.2,a,f5.2)') "Short-range force cutoff",
422 & r_cut," lambda",rlamb
424 write (iout,'(2a,f10.5)')
425 & "Maximum acceleration threshold to reduce the time step",
426 & "/increase split number:",damax
427 write (iout,'(2a,f10.5)')
428 & "Maximum predicted energy drift to reduce the timestep",
429 & "/increase split number:",edriftmax
430 write (iout,'(a60,f10.5)')
431 & "Maximum velocity threshold to reduce velocities:",dvmax
432 write (iout,'(a60,i10)') "Frequency of property output:",ntwe
433 write (iout,'(a60,i10)') "Frequency of coordinate output:",ntwx
434 if (rattle) write (iout,'(a60)')
435 & "Rattle algorithm used to constrain the virtual bonds"
436 if (preminim .or. iranconf.gt.0) then
438 & "Initial structure will be energy-minimized"
443 call reada(controlcard,"ETAWAT",etawat,0.8904d0)
444 call reada(controlcard,"RWAT",rwat,1.4d0)
445 call reada(controlcard,"SCAL_FRIC",scal_fric,2.0d-2)
446 surfarea=index(controlcard,"SURFAREA").gt.0
447 call readi(controlcard,"RESET_FRICMAT",reset_fricmat,1000)
448 if(me.eq.king.or..not.out1file)then
449 write (iout,'(/a,$)') "Langevin dynamics calculation"
452 & " with direct integration of Langevin equations"
453 else if (lang.eq.2) then
454 write (iout,'(a/)') " with TINKER stochasic MD integrator"
455 else if (lang.eq.3) then
456 write (iout,'(a/)') " with Ciccotti's stochasic MD integrator"
457 else if (lang.eq.4) then
458 write (iout,'(a/)') " in overdamped mode"
460 write (iout,'(//a,i5)')
461 & "=========== ERROR: Unknown Langevin dynamics mode:",lang
464 write (iout,'(a60,f10.5)') "Temperature:",t_bath
465 write (iout,'(a60,f10.5)') "Viscosity of the solvent:",etawat
466 write (iout,'(a60,f10.5)') "Radius of solvent molecule:",rwat
467 write (iout,'(a60,f10.5)')
468 & "Scaling factor of the friction forces:",scal_fric
469 if (surfarea) write (iout,'(2a,i10,a)')
470 & "Friction coefficients will be scaled by solvent-accessible",
471 & " surface area every",reset_fricmat," steps."
473 c Calculate friction coefficients and bounds of stochastic forces
474 eta=6*pi*cPoise*etawat
475 if(me.eq.king.or..not.out1file)
476 & write(iout,'(a60,f10.5)')"Eta of the solvent in natural units:"
478 gamp=scal_fric*(pstok+rwat)*eta
479 stdfp=dsqrt(2*Rb*t_bath/d_time)
481 gamsc(i)=scal_fric*(restok(i)+rwat)*eta
482 stdfsc(i)=dsqrt(2*Rb*t_bath/d_time)
484 if(me.eq.king.or..not.out1file)then
485 write (iout,'(/2a/)')
486 & "Radii of site types and friction coefficients and std's of",
487 & " stochastic forces of fully exposed sites"
488 write (iout,'(a5,f5.2,2f10.5)')'p',pstok,gamp,stdfp*dsqrt(gamp)
490 write (iout,'(a5,f5.2,2f10.5)') restyp(i),restok(i),
491 & gamsc(i),stdfsc(i)*dsqrt(gamsc(i))
495 if(me.eq.king.or..not.out1file)then
496 write (iout,'(a)') "Berendsen bath calculation"
497 write (iout,'(a60,f10.5)') "Temperature:",t_bath
498 write (iout,'(a60,f10.5)') "Coupling constant (tau):",tau_bath
500 & write (iout,'(a,i10,a)') "Momenta will be reset at zero every",
501 & count_reset_moment," steps"
503 & write (iout,'(a,i10,a)')
504 & "Velocities will be reset at random every",count_reset_vel,
507 else if (tnp .or. tnp1 .or. tnh) then
508 if (tnp .or. tnp1) then
509 write (iout,'(a)') "Nose-Poincare bath calculation"
510 if (tnp) write (iout,'(a)')
511 & "J.Comput.Phys. 151 114 (1999) S.D.Bond B.J.Leimkuhler B.B.Laird"
512 if (tnp1) write (iout,'(a)') "JPSJ 70 75 (2001) S. Nose"
514 write (iout,'(a)') "Nose-Hoover bath calculation"
515 write (iout,'(a)') "Mol.Phys. 87 1117 (1996) Martyna et al."
525 WDTI(i) = 1.0*d_time/nresn
532 write (iout,'(a)') "NVT-XI-RESPA algorithm"
534 write (iout,'(a)') "NVT-XO-RESPA algorithm"
537 WDTIi(i) = 1.0*d_time/nresn/ntime_split
545 write (iout,'(a60,f10.5)') "Temperature:",t_bath
546 write (iout,'(a60,f10.5)') "Q =",Q_np
548 & write (iout,'(a,i10,a)') "Momenta will be reset at zero every",
549 & count_reset_moment," steps"
551 & write (iout,'(a,i10,a)')
552 & "Velocities will be reset at random every",count_reset_vel,
555 else if (hmc.gt.0) then
556 write (iout,'(a)') "Hybrid Monte Carlo calculation"
557 write (iout,'(a60,f10.5)') "Temperature:",t_bath
558 write (iout,'(a60,i10)')
559 & "Number of MD steps between Metropolis tests:",hmc
562 if(me.eq.king.or..not.out1file)
563 & write (iout,'(a31)') "Microcanonical mode calculation"
565 if(me.eq.king.or..not.out1file)then
566 if (rest) write (iout,'(/a/)') "===== Calculation restarted ===="
568 write(iout,*) "MD running with constraints."
569 write(iout,*) "Equilibration time ", eq_time, " mtus."
570 write(iout,*) "Constraining ", nfrag," fragments."
571 write(iout,*) "Length of each fragment, weight and q0:"
573 write (iout,*) "Set of restraints #",iset
575 write(iout,'(2i5,f8.1,f7.4)') ifrag(1,i,iset),
576 & ifrag(2,i,iset),wfrag(i,iset),qinfrag(i,iset)
578 write(iout,*) "constraints between ", npair, "fragments."
579 write(iout,*) "constraint pairs, weights and q0:"
581 write(iout,'(2i5,f8.1,f7.4)') ipair(1,i,iset),
582 & ipair(2,i,iset),wpair(i,iset),qinpair(i,iset)
584 write(iout,*) "angle constraints within ", nfrag_back,
585 & "backbone fragments."
586 write(iout,*) "fragment, weights:"
588 write(iout,'(2i5,3f8.1)') ifrag_back(1,i,iset),
589 & ifrag_back(2,i,iset),wfrag_back(1,i,iset),
590 & wfrag_back(2,i,iset),wfrag_back(3,i,iset)
593 iset=mod(kolor,nset)+1
596 if(me.eq.king.or..not.out1file)
597 & write (iout,'(/30(1h=),a,29(1h=)/)') " End of MD run setup "
600 c------------------------------------------------------------------------------
603 C Read molecular data.
605 implicit real*8 (a-h,o-z)
611 include 'COMMON.IOUNITS'
614 include 'COMMON.INTERACT'
615 include 'COMMON.LOCAL'
616 include 'COMMON.NAMES'
617 include 'COMMON.CHAIN'
618 include 'COMMON.FFIELD'
619 include 'COMMON.SBRIDGE'
620 include 'COMMON.HEADER'
621 include 'COMMON.CONTROL'
622 include 'COMMON.DBASE'
623 include 'COMMON.THREAD'
624 include 'COMMON.CONTACTS'
625 include 'COMMON.TORCNSTR'
626 include 'COMMON.TIME1'
627 include 'COMMON.BOUNDS'
629 include 'COMMON.REMD'
630 include 'COMMON.SETUP'
631 character*4 sequence(maxres)
633 double precision x(maxvar)
634 character*256 pdbfile
635 character*320 weightcard
636 character*80 weightcard_t,ucase
637 dimension itype_pdb(maxres)
638 common /pizda/ itype_pdb
639 logical seq_comp,fail
640 double precision energia(0:n_ene)
647 C Read weights of the subsequent energy terms.
660 if(me.eq.king.or..not.out1file) then
661 write (iout,*) 'Reading ',hremd,' sets of weights for HREMD'
662 write (iout,*) 'Current weights for processor ',
663 & me,' set ',i2set(me)
667 call card_concat(weightcard)
668 call reada(weightcard,'WLONG',wlong,1.0D0)
669 call reada(weightcard,'WSC',wsc,wlong)
670 call reada(weightcard,'WSCP',wscp,wlong)
671 call reada(weightcard,'WELEC',welec,1.0D0)
672 call reada(weightcard,'WVDWPP',wvdwpp,welec)
673 call reada(weightcard,'WEL_LOC',wel_loc,1.0D0)
674 call reada(weightcard,'WCORR4',wcorr4,0.0D0)
675 call reada(weightcard,'WCORR5',wcorr5,0.0D0)
676 call reada(weightcard,'WCORR6',wcorr6,0.0D0)
677 call reada(weightcard,'WTURN3',wturn3,1.0D0)
678 call reada(weightcard,'WTURN4',wturn4,1.0D0)
679 call reada(weightcard,'WTURN6',wturn6,1.0D0)
680 call reada(weightcard,'WSCCOR',wsccor,1.0D0)
681 call reada(weightcard,'WSTRAIN',wstrain,1.0D0)
682 call reada(weightcard,'WBOND',wbond,1.0D0)
683 call reada(weightcard,'WTOR',wtor,1.0D0)
684 call reada(weightcard,'WTORD',wtor_d,1.0D0)
685 call reada(weightcard,'WANG',wang,1.0D0)
686 call reada(weightcard,'WSCLOC',wscloc,1.0D0)
687 call reada(weightcard,'SCAL14',scal14,0.4D0)
688 call reada(weightcard,'SCALSCP',scalscp,1.0d0)
689 call reada(weightcard,'CUTOFF',cutoff_corr,7.0d0)
690 call reada(weightcard,'DELT_CORR',delt_corr,0.5d0)
691 call reada(weightcard,'TEMP0',temp0,300.0d0)
692 if (index(weightcard,'SOFT').gt.0) ipot=6
693 C 12/1/95 Added weight for the multi-body term WCORR
694 call reada(weightcard,'WCORRH',wcorr,1.0D0)
695 if (wcorr4.gt.0.0d0) wcorr=wcorr4
703 hweights(i,7)=wel_loc
706 hweights(i,10)=wturn6
708 hweights(i,12)=wscloc
710 hweights(i,14)=wtor_d
711 hweights(i,15)=wstrain
712 hweights(i,16)=wvdwpp
714 hweights(i,18)=scal14
715 hweights(i,21)=wsccor
720 weights(i)=hweights(i2set(me),i)
744 call card_concat(weightcard)
745 call reada(weightcard,'WLONG',wlong,1.0D0)
746 call reada(weightcard,'WSC',wsc,wlong)
747 call reada(weightcard,'WSCP',wscp,wlong)
748 call reada(weightcard,'WELEC',welec,1.0D0)
749 call reada(weightcard,'WVDWPP',wvdwpp,welec)
750 call reada(weightcard,'WEL_LOC',wel_loc,1.0D0)
751 call reada(weightcard,'WCORR4',wcorr4,0.0D0)
752 call reada(weightcard,'WCORR5',wcorr5,0.0D0)
753 call reada(weightcard,'WCORR6',wcorr6,0.0D0)
754 call reada(weightcard,'WTURN3',wturn3,1.0D0)
755 call reada(weightcard,'WTURN4',wturn4,1.0D0)
756 call reada(weightcard,'WTURN6',wturn6,1.0D0)
757 call reada(weightcard,'WSCCOR',wsccor,1.0D0)
758 call reada(weightcard,'WSTRAIN',wstrain,1.0D0)
759 call reada(weightcard,'WBOND',wbond,1.0D0)
760 call reada(weightcard,'WTOR',wtor,1.0D0)
761 call reada(weightcard,'WTORD',wtor_d,1.0D0)
762 call reada(weightcard,'WANG',wang,1.0D0)
763 call reada(weightcard,'WSCLOC',wscloc,1.0D0)
764 call reada(weightcard,'WDFAD',wdfa_dist,0.0d0)
765 call reada(weightcard,'WDFAT',wdfa_tor,0.0d0)
766 call reada(weightcard,'WDFAN',wdfa_nei,0.0d0)
767 call reada(weightcard,'WDFAB',wdfa_beta,0.0d0)
768 call reada(weightcard,'SCAL14',scal14,0.4D0)
769 call reada(weightcard,'SCALSCP',scalscp,1.0d0)
770 call reada(weightcard,'CUTOFF',cutoff_corr,7.0d0)
771 call reada(weightcard,'DELT_CORR',delt_corr,0.5d0)
772 call reada(weightcard,'TEMP0',temp0,300.0d0)
773 if (index(weightcard,'SOFT').gt.0) ipot=6
774 C 12/1/95 Added weight for the multi-body term WCORR
775 call reada(weightcard,'WCORRH',wcorr,1.0D0)
776 if (wcorr4.gt.0.0d0) wcorr=wcorr4
797 weights(25)=wdfa_dist
800 weights(28)=wdfa_beta
802 if(me.eq.king.or..not.out1file)
803 & write (iout,10) wsc,wscp,welec,wvdwpp,wbond,wang,wscloc,wtor,
804 & wtor_d,wstrain,wel_loc,wcorr,wcorr5,wcorr6,wsccor,wturn3,
806 & wdfa_dist,wdfa_tor,wdfa_nei,wdfa_beta
807 10 format (/'Energy-term weights (unscaled):'//
808 & 'WSCC= ',f10.6,' (SC-SC)'/
809 & 'WSCP= ',f10.6,' (SC-p)'/
810 & 'WELEC= ',f10.6,' (p-p electr)'/
811 & 'WVDWPP= ',f10.6,' (p-p VDW)'/
812 & 'WBOND= ',f10.6,' (stretching)'/
813 & 'WANG= ',f10.6,' (bending)'/
814 & 'WSCLOC= ',f10.6,' (SC local)'/
815 & 'WTOR= ',f10.6,' (torsional)'/
816 & 'WTORD= ',f10.6,' (double torsional)'/
817 & 'WSTRAIN=',f10.6,' (SS bridges & dist. cnstr.)'/
818 & 'WEL_LOC=',f10.6,' (multi-body 3-rd order)'/
819 & 'WCORR4= ',f10.6,' (multi-body 4th order)'/
820 & 'WCORR5= ',f10.6,' (multi-body 5th order)'/
821 & 'WCORR6= ',f10.6,' (multi-body 6th order)'/
822 & 'WSCCOR= ',f10.6,' (back-scloc correlation)'/
823 & 'WTURN3= ',f10.6,' (turns, 3rd order)'/
824 & 'WTURN4= ',f10.6,' (turns, 4th order)'/
825 & 'WTURN6= ',f10.6,' (turns, 6th order)'/
826 & 'WDFA_D= ',f10.6,' (DFA, distance)' /
827 & 'WDFA_T= ',f10.6,' (DFA, torsional)' /
828 & 'WDFA_N= ',f10.6,' (DFA, number of neighbor)' /
829 & 'WDFA_B= ',f10.6,' (DFA, beta formation)')
830 if(me.eq.king.or..not.out1file)then
831 if (wcorr4.gt.0.0d0) then
832 write (iout,'(/2a/)') 'Local-electrostatic type correlation ',
833 & 'between contact pairs of peptide groups'
834 write (iout,'(2(a,f5.3/))')
835 & 'Cutoff on 4-6th order correlation terms: ',cutoff_corr,
836 & 'Range of quenching the correlation terms:',2*delt_corr
837 else if (wcorr.gt.0.0d0) then
838 write (iout,'(/2a/)') 'Hydrogen-bonding correlation ',
839 & 'between contact pairs of peptide groups'
841 write (iout,'(a,f8.3)')
842 & 'Scaling factor of 1,4 SC-p interactions:',scal14
843 write (iout,'(a,f8.3)')
844 & 'General scaling factor of SC-p interactions:',scalscp
846 r0_corr=cutoff_corr-delt_corr
848 aad(i,1)=scalscp*aad(i,1)
849 aad(i,2)=scalscp*aad(i,2)
850 bad(i,1)=scalscp*bad(i,1)
851 bad(i,2)=scalscp*bad(i,2)
853 call rescale_weights(t_bath)
854 if(me.eq.king.or..not.out1file)
855 & write (iout,22) wsc,wscp,welec,wvdwpp,wbond,wang,wscloc,wtor,
856 & wtor_d,wstrain,wel_loc,wcorr,wcorr5,wcorr6,wsccor,wturn3,
858 & wdfa_dist,wdfa_tor,wdfa_nei,wdfa_beta
859 22 format (/'Energy-term weights (scaled):'//
860 & 'WSCC= ',f10.6,' (SC-SC)'/
861 & 'WSCP= ',f10.6,' (SC-p)'/
862 & 'WELEC= ',f10.6,' (p-p electr)'/
863 & 'WVDWPP= ',f10.6,' (p-p VDW)'/
864 & 'WBOND= ',f10.6,' (stretching)'/
865 & 'WANG= ',f10.6,' (bending)'/
866 & 'WSCLOC= ',f10.6,' (SC local)'/
867 & 'WTOR= ',f10.6,' (torsional)'/
868 & 'WTORD= ',f10.6,' (double torsional)'/
869 & 'WSTRAIN=',f10.6,' (SS bridges & dist. cnstr.)'/
870 & 'WEL_LOC=',f10.6,' (multi-body 3-rd order)'/
871 & 'WCORR4= ',f10.6,' (multi-body 4th order)'/
872 & 'WCORR5= ',f10.6,' (multi-body 5th order)'/
873 & 'WCORR6= ',f10.6,' (multi-body 6th order)'/
874 & 'WSCCOR= ',f10.6,' (back-scloc correlatkion)'/
875 & 'WTURN3= ',f10.6,' (turns, 3rd order)'/
876 & 'WTURN4= ',f10.6,' (turns, 4th order)'/
877 & 'WTURN6= ',f10.6,' (turns, 6th order)'/
878 & 'WDFA_D= ',f10.6,' (DFA, distance)' /
879 & 'WDFA_T= ',f10.6,' (DFA, torsional)' /
880 & 'WDFA_N= ',f10.6,' (DFA, number of neighbor)' /
881 & 'WDFA_B= ',f10.6,' (DFA, beta formation)')
882 if(me.eq.king.or..not.out1file)
883 & write (iout,*) "Reference temperature for weights calculation:",
885 call reada(weightcard,"D0CM",d0cm,3.78d0)
886 call reada(weightcard,"AKCM",akcm,15.1d0)
887 call reada(weightcard,"AKTH",akth,11.0d0)
888 call reada(weightcard,"AKCT",akct,12.0d0)
889 call reada(weightcard,"V1SS",v1ss,-1.08d0)
890 call reada(weightcard,"V2SS",v2ss,7.61d0)
891 call reada(weightcard,"V3SS",v3ss,13.7d0)
892 call reada(weightcard,"EBR",ebr,-5.50D0)
893 dyn_ss=(index(weightcard,'DYN_SS').gt.0)
895 dyn_ss_mask(i)=.false.
899 dyn_ssbond_ij(i,j)=1.0d300
902 call reada(weightcard,"HT",Ht,0.0D0)
904 ss_depth=ebr/wsc-0.25*eps(1,1)
905 Ht=Ht/wsc-0.25*eps(1,1)
906 akcm=akcm*wstrain/wsc
907 akth=akth*wstrain/wsc
908 akct=akct*wstrain/wsc
909 v1ss=v1ss*wstrain/wsc
910 v2ss=v2ss*wstrain/wsc
911 v3ss=v3ss*wstrain/wsc
913 ss_depth=ebr/wstrain-0.25*eps(1,1)*wsc/wstrain
916 if(me.eq.king.or..not.out1file) then
917 write (iout,*) "Parameters of the SS-bond potential:"
918 write (iout,*) "D0CM",d0cm," AKCM",akcm," AKTH",akth,
920 write (iout,*) "V1SS",v1ss," V2SS",v2ss," V3SS",v3ss
921 write (iout,*) "EBR",ebr," SS_DEPTH",ss_depth
922 write (iout,*)" HT",Ht
923 print *,'indpdb=',indpdb,' pdbref=',pdbref
925 if (indpdb.gt.0 .or. pdbref) then
926 read(inp,'(a)') pdbfile
927 if(me.eq.king.or..not.out1file)
928 & write (iout,'(2a)') 'PDB data will be read from file ',
929 & pdbfile(:ilen(pdbfile))
930 open(ipdbin,file=pdbfile,status='old',err=33)
932 33 write (iout,'(a)') 'Error opening PDB file.'
935 c print *,'Begin reading pdb data'
944 write (iout,'(i5,3f8.3,5x,3f8.3)') i,(crefjlee(j,i),j=1,3),
945 & (crefjlee(j,i+nres),j=1,3)
948 c print *,'Finished reading pdb data'
949 if(me.eq.king.or..not.out1file)
950 & write (iout,'(a,i3,a,i3)')'nsup=',nsup,
951 & ' nstart_sup=',nstart_sup
953 itype_pdb(i)=itype(i)
957 nct=nstart_sup+nsup-1
958 call contact(.false.,ncont_ref,icont_ref,co)
961 C Following 2 lines for diagnostics; comment out if not needed
962 write (iout,*) "Before sideadd"
964 if(me.eq.king.or..not.out1file)
965 & write(iout,*)'Adding sidechains'
972 do while (fail.and.nsi.le.maxsi)
973 call gen_side(iti,theta(i+1),alph(i),omeg(i),fail)
976 if(fail) write(iout,*)'Adding sidechain failed for res ',
977 & i,' after ',nsi,' trials'
980 C 10/03/12 Adam: Recalculate coordinates with new side chain positions
983 C Following 2 lines for diagnostics; comment out if not needed
984 c write (iout,*) "After sideadd"
987 if (indpdb.eq.0) then
988 C Read sequence if not taken from the pdb file.
990 c print *,'nres=',nres
991 if (iscode.gt.0) then
992 read (inp,'(80a1)') (sequence(i)(1:1),i=1,nres)
994 read (inp,'(20(1x,a3))') (sequence(i),i=1,nres)
996 C Convert sequence to numeric code
998 itype(i)=rescode(i,sequence(i),iscode)
1000 C Assign initial virtual bond lengths
1006 vbld(i+nres)=dsc(itype(i))
1007 vbld_inv(i+nres)=dsc_inv(itype(i))
1008 c write (iout,*) "i",i," itype",itype(i),
1009 c & " dsc",dsc(itype(i))," vbld",vbld(i),vbld(i+nres)
1013 c print '(20i4)',(itype(i),i=1,nres)
1016 if (itype(i).eq.21 .or. itype(i+1).eq.21) then
1018 if (itype(i).eq.21) then
1022 else if (itype(i+1).ne.20) then
1024 else if (itype(i).ne.20) then
1031 if(me.eq.king.or..not.out1file)then
1032 write (iout,*) "ITEL"
1034 write (iout,*) i,itype(i),itel(i)
1036 print *,'Call Read_Bridge.'
1039 C 8/13/98 Set limits to generating the dihedral angles
1044 read (inp,*) ndih_constr
1045 if (ndih_constr.gt.0) then
1047 read (inp,*) (idih_constr(i),phi0(i),drange(i),i=1,ndih_constr)
1048 if(me.eq.king.or..not.out1file)then
1050 & 'There are',ndih_constr,' constraints on phi angles.'
1052 write (iout,'(i5,2f8.3)') idih_constr(i),phi0(i),drange(i)
1056 phi0(i)=deg2rad*phi0(i)
1057 drange(i)=deg2rad*drange(i)
1059 if(me.eq.king.or..not.out1file)
1060 & write (iout,*) 'FTORS',ftors
1063 phibound(1,ii) = phi0(i)-drange(i)
1064 phibound(2,ii) = phi0(i)+drange(i)
1069 if (me.eq.king) then
1071 write (iout,'(a)') 'Boundaries in phi angle sampling:'
1073 write (iout,'(a3,i5,2f10.1)')
1074 & restyp(itype(i)),i,phibound(1,i)*rad2deg,phibound(2,i)*rad2deg
1080 cd print *,'NNT=',NNT,' NCT=',NCT
1081 if (itype(1).eq.21) nnt=2
1082 if (itype(nres).eq.21) nct=nct-1
1084 C Bartek:READ init_vars
1085 C Initialize variables!
1086 C Juyong:READ read_info
1087 C READ fragment information!!
1088 C both routines should be in dfa.F file!!
1091 if (.not. (wdfa_dist.eq.0.0 .and. wdfa_tor.eq.0.0 .and.
1092 & wdfa_nei.eq.0.0 .and. wdfa_beta.eq.0.0)) then
1094 print*, 'init_dfa_vars finished!'
1096 print*, 'read_dfa_info finished!'
1101 if(me.eq.king.or..not.out1file)
1102 & write (iout,'(a,i3)') 'nsup=',nsup
1104 if (nsup.le.(nct-nnt+1)) then
1105 do i=0,nct-nnt+1-nsup
1106 if (seq_comp(itype(nnt+i),itype_pdb(nstart_sup),nsup)) then
1112 & 'Error - sequences to be superposed do not match.'
1115 do i=0,nsup-(nct-nnt+1)
1116 if (seq_comp(itype(nnt),itype_pdb(nstart_sup+i),nct-nnt+1))
1118 nstart_sup=nstart_sup+i
1124 & 'Error - sequences to be superposed do not match.'
1127 if (nsup.eq.0) nsup=nct-nnt
1128 if (nstart_sup.eq.0) nstart_sup=nnt
1129 if (nstart_seq.eq.0) nstart_seq=nnt
1130 if(me.eq.king.or..not.out1file)
1131 & write (iout,*) 'nsup=',nsup,' nstart_sup=',nstart_sup,
1132 & ' nstart_seq=',nstart_seq
1134 c--- Zscore rms -------
1135 if (nz_start.eq.0) nz_start=nnt
1136 if (nz_end.eq.0 .and. nsup.gt.0) then
1138 else if (nz_end.eq.0) then
1141 if(me.eq.king.or..not.out1file)then
1142 write (iout,*) 'NZ_START=',nz_start,' NZ_END=',nz_end
1143 write (iout,*) 'IZ_SC=',iz_sc
1145 c----------------------
1148 if (.not.pdbref) then
1149 call read_angles(inp,*38)
1151 38 write (iout,'(a)') 'Error reading reference structure.'
1153 call MPI_Finalize(MPI_COMM_WORLD,IERROR)
1154 stop 'Error reading reference structure'
1158 czscore call geom_to_var(nvar,coord_exp_zs(1,1))
1167 call contact(.true.,ncont_ref,icont_ref,co)
1169 if(me.eq.king.or..not.out1file)
1170 & write (iout,*) 'Contact order:',co
1172 if(me.eq.king.or..not.out1file)
1173 & write (2,*) 'Shifting contacts:',nstart_seq,nstart_sup
1176 icont_ref(j,i)=icont_ref(j,i)+nstart_seq-nstart_sup
1178 if(me.eq.king.or..not.out1file)
1179 & write (2,*) i,' ',restyp(itype(icont_ref(1,i))),' ',
1180 & icont_ref(1,i),' ',
1181 & restyp(itype(icont_ref(2,i))),' ',icont_ref(2,i)
1185 c write (iout,*) "constr_dist",constr_dist,nstart_sup,nsup
1186 if (constr_dist.gt.0) then
1187 call read_dist_constr
1191 if (constr_homology.gt.0) then
1192 call read_constr_homology
1193 if (indpdb.gt.0 .or. pdbref) then
1196 c(j,i)=crefjlee(j,i)
1197 cref(j,i)=crefjlee(j,i)
1202 write (iout,*) "Array C"
1204 write (iout,'(i5,3f8.3,5x,3f8.3)') i,(c(j,i),j=1,3),
1205 & (c(j,i+nres),j=1,3)
1207 write (iout,*) "Array Cref"
1209 write (iout,'(i5,3f8.3,5x,3f8.3)') i,(cref(j,i),j=1,3),
1210 & (cref(j,i+nres),j=1,3)
1213 call int_from_cart1(.false.)
1214 call sc_loc_geom(.false.)
1216 thetaref(i)=theta(i)
1221 dc(j,i)=c(j,i+1)-c(j,i)
1222 dc_norm(j,i)=dc(j,i)*vbld_inv(i+1)
1227 dc(j,i+nres)=c(j,i+nres)-c(j,i)
1228 dc_norm(j,i+nres)=dc(j,i+nres)*vbld_inv(i+nres)
1236 if (nhpb.gt.0) call hpb_partition
1237 c write (iout,*) "After read_dist_constr nhpb",nhpb
1239 if (indpdb.eq.0 .and. modecalc.ne.2 .and. modecalc.ne.4
1240 & .and. modecalc.ne.8 .and. modecalc.ne.9 .and.
1241 & modecalc.ne.10) then
1242 C If input structure hasn't been supplied from the PDB file read or generate
1244 if (iranconf.eq.0 .and. .not. extconf) then
1245 if(me.eq.king.or..not.out1file .and.fg_rank.eq.0)
1246 & write (iout,'(a)') 'Initial geometry will be read in.'
1248 read (inp,*) time,potE,uconst,t_bath,
1249 & nss,(ihpb(j),jhpb(j),j=1,nss), nn, (qfrag(i),i=1,nn)
1250 read(inp,'(8f10.5)',end=36,err=36)
1251 & ((c(l,k),l=1,3),k=1,nres),
1252 & ((c(l,k+nres),l=1,3),k=nnt,nct)
1253 call int_from_cart1(.false.)
1256 dc(j,i)=c(j,i+1)-c(j,i)
1257 dc_norm(j,i)=dc_norm(j,i)*vbld_inv(i+1)
1261 if (itype(i).ne.10) then
1263 dc(j,i+nres)=c(j,i+nres)-c(j,i)
1264 dc_norm(j,i+nres)=dc_norm(j,i+nres)*vbld_inv(i+nres)
1270 call read_angles(inp,*36)
1273 36 write (iout,'(a)') 'Error reading angle file.'
1275 call mpi_finalize( MPI_COMM_WORLD,IERR )
1277 stop 'Error reading angle file.'
1279 else if (extconf) then
1280 if(me.eq.king.or..not.out1file .and. fg_rank.eq.0)
1281 & write (iout,'(a)') 'Extended chain initial geometry.'
1283 theta(i)=90d0*deg2rad
1286 phi(i)=180d0*deg2rad
1289 alph(i)=110d0*deg2rad
1292 omeg(i)=-120d0*deg2rad
1295 if(me.eq.king.or..not.out1file)
1296 & write (iout,'(a)') 'Random-generated initial geometry.'
1300 if (me.eq.king .or. fg_rank.eq.0 .and. (
1301 & modecalc.eq.12 .or. modecalc.eq.14) ) then
1305 call gen_rand_conf(itmp,*30)
1307 30 write (iout,*) 'Failed to generate random conformation',
1308 & ', itrial=',itrial
1309 write (*,*) 'Processor:',me,
1310 & ' Failed to generate random conformation',
1320 write (iout,'(a,i3,a)') 'Processor:',me,
1321 & ' error in generating random conformation.'
1322 write (*,'(a,i3,a)') 'Processor:',me,
1323 & ' error in generating random conformation.'
1326 call MPI_Abort(mpi_comm_world,error_msg,ierrcode)
1333 elseif (modecalc.eq.4) then
1334 read (inp,'(a)') intinname
1335 open (intin,file=intinname,status='old',err=333)
1336 if (me.eq.king .or. .not.out1file.and.fg_rank.eq.0)
1337 & write (iout,'(a)') 'intinname',intinname
1338 write (*,'(a)') 'Processor',myrank,' intinname',intinname
1340 333 write (iout,'(2a)') 'Error opening angle file ',intinname
1342 call MPI_Finalize(MPI_COMM_WORLD,IERR)
1344 stop 'Error opening angle file.'
1348 C Generate distance constraints, if the PDB structure is to be regularized.
1349 if (nthread.gt.0) then
1350 call read_threadbase
1352 write (iout,*) "READRTNS: Calling setup_var"
1355 if (me.eq.king .or. .not. out1file)
1357 if (ns.gt.0 .and. (me.eq.king .or. .not.out1file) ) then
1358 write (iout,'(/a,i3,a)')
1359 & 'The chain contains',ns,' disulfide-bridging cysteines.'
1360 write (iout,'(20i4)') (iss(i),i=1,ns)
1362 write(iout,*)"Running with dynamic disulfide-bond formation"
1364 write (iout,'(/a/)') 'Pre-formed links are:'
1370 write (iout,'(2a,i3,3a,i3,a,3f10.3)')
1371 & restyp(it1),'(',i1,') -- ',restyp(it2),'(',i2,')',dhpb(i),
1377 if (ns.gt.0.and.dyn_ss) then
1381 forcon(i-nss)=forcon(i)
1388 dyn_ss_mask(iss(i))=.true.
1391 if (i2ndstr.gt.0) call secstrp2dihc
1392 c call geom_to_var(nvar,x)
1393 c call etotal(energia(0))
1394 c call enerprint(energia(0))
1395 c call briefout(0,etot)
1397 cd write (iout,'(2(a,i3))') 'NNT',NNT,' NCT',NCT
1398 cd write (iout,'(a)') 'Variable list:'
1399 cd write (iout,'(i4,f10.5)') (i,rad2deg*x(i),i=1,nvar)
1401 if (me.eq.king .or. (fg_rank.eq.0 .and. .not.out1file))
1402 & write (iout,'(//80(1h*)/20x,a,i4,a/80(1h*)//)')
1403 & 'Processor',myrank,': end reading molecular data.'
1407 c--------------------------------------------------------------------------
1408 logical function seq_comp(itypea,itypeb,length)
1410 integer length,itypea(length),itypeb(length)
1413 if (itypea(i).ne.itypeb(i)) then
1421 c-----------------------------------------------------------------------------
1422 subroutine read_bridge
1423 C Read information about disulfide bridges.
1424 implicit real*8 (a-h,o-z)
1425 include 'DIMENSIONS'
1429 include 'COMMON.IOUNITS'
1430 include 'COMMON.GEO'
1431 include 'COMMON.VAR'
1432 include 'COMMON.INTERACT'
1433 include 'COMMON.LOCAL'
1434 include 'COMMON.NAMES'
1435 include 'COMMON.CHAIN'
1436 include 'COMMON.FFIELD'
1437 include 'COMMON.SBRIDGE'
1438 include 'COMMON.HEADER'
1439 include 'COMMON.CONTROL'
1440 include 'COMMON.DBASE'
1441 include 'COMMON.THREAD'
1442 include 'COMMON.TIME1'
1443 include 'COMMON.SETUP'
1444 C Read bridging residues.
1445 read (inp,*) ns,(iss(i),i=1,ns)
1447 if(me.eq.king.or..not.out1file)
1448 & write (iout,*) 'ns=',ns,' iss:',(iss(i),i=1,ns)
1449 C Check whether the specified bridging residues are cystines.
1451 if (itype(iss(i)).ne.1) then
1452 if (me.eq.king.or..not.out1file) write (iout,'(2a,i3,a)')
1453 & 'Do you REALLY think that the residue ',
1454 & restyp(itype(iss(i))),i,
1455 & ' can form a disulfide bridge?!!!'
1456 write (*,'(2a,i3,a)')
1457 & 'Do you REALLY think that the residue ',
1458 & restyp(itype(iss(i))),i,
1459 & ' can form a disulfide bridge?!!!'
1461 call MPI_Finalize(MPI_COMM_WORLD,ierror)
1466 C Read preformed bridges.
1468 read (inp,*) nss,(ihpb(i),jhpb(i),i=1,nss)
1470 & write(iout,*)'nss=',nss,' ihpb,jhpb: ',(ihpb(i),jhpb(i),i=1,nss)
1473 C Check if the residues involved in bridges are in the specified list of
1474 C bridging residues.
1477 if (ihpb(i).eq.ihpb(j).or.ihpb(i).eq.jhpb(j)
1478 & .or.jhpb(i).eq.ihpb(j).or.jhpb(i).eq.jhpb(j)) then
1479 write (iout,'(a,i3,a)') 'Disulfide pair',i,
1480 & ' contains residues present in other pairs.'
1481 write (*,'(a,i3,a)') 'Disulfide pair',i,
1482 & ' contains residues present in other pairs.'
1484 call MPI_Finalize(MPI_COMM_WORLD,ierror)
1490 if (ihpb(i).eq.iss(j)) goto 10
1492 write (iout,'(a,i3,a)') 'Pair',i,' contains unknown cystine.'
1495 if (jhpb(i).eq.iss(j)) goto 20
1497 write (iout,'(a,i3,a)') 'Pair',i,' contains unknown cystine.'
1503 ihpb(i)=ihpb(i)+nres
1504 jhpb(i)=jhpb(i)+nres
1510 c----------------------------------------------------------------------------
1511 subroutine read_x(kanal,*)
1512 implicit real*8 (a-h,o-z)
1513 include 'DIMENSIONS'
1514 include 'COMMON.GEO'
1515 include 'COMMON.VAR'
1516 include 'COMMON.CHAIN'
1517 include 'COMMON.IOUNITS'
1518 include 'COMMON.CONTROL'
1519 include 'COMMON.LOCAL'
1520 include 'COMMON.INTERACT'
1521 c Read coordinates from input
1523 read(kanal,'(8f10.5)',end=10,err=10)
1524 & ((c(l,k),l=1,3),k=1,nres),
1525 & ((c(l,k+nres),l=1,3),k=nnt,nct)
1528 c(j,2*nres)=c(j,nres)
1530 call int_from_cart1(.false.)
1533 dc(j,i)=c(j,i+1)-c(j,i)
1534 dc_norm(j,i)=dc(j,i)*vbld_inv(i+1)
1538 if (itype(i).ne.10) then
1540 dc(j,i+nres)=c(j,i+nres)-c(j,i)
1541 dc_norm(j,i+nres)=dc(j,i+nres)*vbld_inv(i+nres)
1549 c----------------------------------------------------------------------------
1550 subroutine read_threadbase
1551 implicit real*8 (a-h,o-z)
1552 include 'DIMENSIONS'
1553 include 'COMMON.IOUNITS'
1554 include 'COMMON.GEO'
1555 include 'COMMON.VAR'
1556 include 'COMMON.INTERACT'
1557 include 'COMMON.LOCAL'
1558 include 'COMMON.NAMES'
1559 include 'COMMON.CHAIN'
1560 include 'COMMON.FFIELD'
1561 include 'COMMON.SBRIDGE'
1562 include 'COMMON.HEADER'
1563 include 'COMMON.CONTROL'
1564 include 'COMMON.DBASE'
1565 include 'COMMON.THREAD'
1566 include 'COMMON.TIME1'
1567 C Read pattern database for threading.
1568 read (icbase,*) nseq
1570 read (icbase,'(i5,2x,a8,2i4)') nres_base(1,i),str_nam(i),
1571 & nres_base(2,i),nres_base(3,i)
1572 read (icbase,'(9f8.3)') ((cart_base(k,j,i),k=1,3),j=1,
1574 c write (iout,'(i5,2x,a8,2i4)') nres_base(1,i),str_nam(i),
1575 c & nres_base(2,i),nres_base(3,i)
1576 c write (iout,'(9f8.3)') ((cart_base(k,j,i),k=1,3),j=1,
1580 if (weidis.eq.0.0D0) weidis=0.1D0
1589 read (inp,*) nexcl,(iexam(1,i),iexam(2,i),i=1,nexcl)
1590 write (iout,'(a,i5)') 'nexcl: ',nexcl
1591 write (iout,'(2i5)') (iexam(1,i),iexam(2,i),i=1,nexcl)
1594 c------------------------------------------------------------------------------
1595 subroutine setup_var
1596 implicit real*8 (a-h,o-z)
1597 include 'DIMENSIONS'
1598 include 'COMMON.IOUNITS'
1599 include 'COMMON.GEO'
1600 include 'COMMON.VAR'
1601 include 'COMMON.INTERACT'
1602 include 'COMMON.LOCAL'
1603 include 'COMMON.NAMES'
1604 include 'COMMON.CHAIN'
1605 include 'COMMON.FFIELD'
1606 include 'COMMON.SBRIDGE'
1607 include 'COMMON.HEADER'
1608 include 'COMMON.CONTROL'
1609 include 'COMMON.DBASE'
1610 include 'COMMON.THREAD'
1611 include 'COMMON.TIME1'
1612 C Set up variable list.
1618 if (itype(i).ne.10) then
1620 ialph(i,1)=nvar+nside
1624 if (indphi.gt.0) then
1626 else if (indback.gt.0) then
1631 cd write (iout,'(3i4)') (i,ialph(i,1),ialph(i,2),i=2,nres-1)
1634 c----------------------------------------------------------------------------
1635 subroutine gen_dist_constr
1636 C Generate CA distance constraints.
1637 implicit real*8 (a-h,o-z)
1638 include 'DIMENSIONS'
1639 include 'COMMON.IOUNITS'
1640 include 'COMMON.GEO'
1641 include 'COMMON.VAR'
1642 include 'COMMON.INTERACT'
1643 include 'COMMON.LOCAL'
1644 include 'COMMON.NAMES'
1645 include 'COMMON.CHAIN'
1646 include 'COMMON.FFIELD'
1647 include 'COMMON.SBRIDGE'
1648 include 'COMMON.HEADER'
1649 include 'COMMON.CONTROL'
1650 include 'COMMON.DBASE'
1651 include 'COMMON.THREAD'
1652 include 'COMMON.TIME1'
1653 dimension itype_pdb(maxres)
1654 common /pizda/ itype_pdb
1656 cd print *,'gen_dist_constr: nnt=',nnt,' nct=',nct
1657 cd write (2,*) 'gen_dist_constr: nnt=',nnt,' nct=',nct,
1658 cd & ' nstart_sup',nstart_sup,' nstart_seq',nstart_seq,
1660 do i=nstart_sup,nstart_sup+nsup-1
1661 cd write (2,*) 'i',i,' seq ',restyp(itype(i+nstart_seq-nstart_sup)),
1662 cd & ' seq_pdb', restyp(itype_pdb(i))
1663 do j=i+2,nstart_sup+nsup-1
1665 ihpb(nhpb)=i+nstart_seq-nstart_sup
1666 jhpb(nhpb)=j+nstart_seq-nstart_sup
1668 dhpb(nhpb)=dist(i,j)
1671 cd write (iout,'(a)') 'Distance constraints:'
1676 cd if (ii.gt.nres) then
1681 cd write (iout,'(a,1x,a,i4,3x,a,1x,a,i4,2f10.3)')
1682 cd & restyp(itype(ii)),iden,ii,restyp(itype(jj)),iden,jj,
1683 cd & dhpb(i),forcon(i)
1687 c----------------------------------------------------------------------------
1689 implicit real*8 (a-h,o-z)
1690 include 'DIMENSIONS'
1691 include 'COMMON.MAP'
1692 include 'COMMON.IOUNITS'
1693 character*3 angid(4) /'THE','PHI','ALP','OME'/
1694 character*80 mapcard,ucase
1696 read (inp,'(a)') mapcard
1697 mapcard=ucase(mapcard)
1698 if (index(mapcard,'PHI').gt.0) then
1700 else if (index(mapcard,'THE').gt.0) then
1702 else if (index(mapcard,'ALP').gt.0) then
1704 else if (index(mapcard,'OME').gt.0) then
1707 write(iout,'(a)')'Error - illegal variable spec in MAP card.'
1708 stop 'Error - illegal variable spec in MAP card.'
1710 call readi (mapcard,'RES1',res1(imap),0)
1711 call readi (mapcard,'RES2',res2(imap),0)
1712 if (res1(imap).eq.0) then
1713 res1(imap)=res2(imap)
1714 else if (res2(imap).eq.0) then
1715 res2(imap)=res1(imap)
1717 if(res1(imap)*res2(imap).eq.0 .or. res1(imap).gt.res2(imap))then
1719 & 'Error - illegal definition of variable group in MAP.'
1720 stop 'Error - illegal definition of variable group in MAP.'
1722 call reada(mapcard,'FROM',ang_from(imap),0.0D0)
1723 call reada(mapcard,'TO',ang_to(imap),0.0D0)
1724 call readi(mapcard,'NSTEP',nstep(imap),0)
1725 if (ang_from(imap).eq.ang_to(imap) .or. nstep(imap).eq.0) then
1727 & 'Illegal boundary and/or step size specification in MAP.'
1728 stop 'Illegal boundary and/or step size specification in MAP.'
1733 c----------------------------------------------------------------------------
1734 csa subroutine csaread
1735 csa implicit real*8 (a-h,o-z)
1736 csa include 'DIMENSIONS'
1737 csa include 'COMMON.IOUNITS'
1738 csa include 'COMMON.GEO'
1739 csa include 'COMMON.CSA'
1740 csa include 'COMMON.BANK'
1741 csa include 'COMMON.CONTROL'
1742 csa character*80 ucase
1743 csa character*620 mcmcard
1744 csa call card_concat(mcmcard)
1746 csa call readi(mcmcard,'NCONF',nconf,50)
1747 csa call readi(mcmcard,'NADD',nadd,0)
1748 csa call readi(mcmcard,'JSTART',jstart,1)
1749 csa call readi(mcmcard,'JEND',jend,1)
1750 csa call readi(mcmcard,'NSTMAX',nstmax,500000)
1751 csa call readi(mcmcard,'N0',n0,1)
1752 csa call readi(mcmcard,'N1',n1,6)
1753 csa call readi(mcmcard,'N2',n2,4)
1754 csa call readi(mcmcard,'N3',n3,0)
1755 csa call readi(mcmcard,'N4',n4,0)
1756 csa call readi(mcmcard,'N5',n5,0)
1757 csa call readi(mcmcard,'N6',n6,10)
1758 csa call readi(mcmcard,'N7',n7,0)
1759 csa call readi(mcmcard,'N8',n8,0)
1760 csa call readi(mcmcard,'N9',n9,0)
1761 csa call readi(mcmcard,'N14',n14,0)
1762 csa call readi(mcmcard,'N15',n15,0)
1763 csa call readi(mcmcard,'N16',n16,0)
1764 csa call readi(mcmcard,'N17',n17,0)
1765 csa call readi(mcmcard,'N18',n18,0)
1767 csa vdisulf=(index(mcmcard,'DYNSS').gt.0)
1769 csa call readi(mcmcard,'NDIFF',ndiff,2)
1770 csa call reada(mcmcard,'DIFFCUT',diffcut,0.0d0)
1771 csa call readi(mcmcard,'IS1',is1,1)
1772 csa call readi(mcmcard,'IS2',is2,8)
1773 csa call readi(mcmcard,'NRAN0',nran0,4)
1774 csa call readi(mcmcard,'NRAN1',nran1,2)
1775 csa call readi(mcmcard,'IRR',irr,1)
1776 csa call readi(mcmcard,'NSEED',nseed,20)
1777 csa call readi(mcmcard,'NTOTAL',ntotal,10000)
1778 csa call reada(mcmcard,'CUT1',cut1,2.0d0)
1779 csa call reada(mcmcard,'CUT2',cut2,5.0d0)
1780 csa call reada(mcmcard,'ESTOP',estop,-3000.0d0)
1781 csa call readi(mcmcard,'ICMAX',icmax,3)
1782 csa call readi(mcmcard,'IRESTART',irestart,0)
1783 csac!bankt call readi(mcmcard,'NBANKTM',ntbankm,0)
1786 csa call reada(mcmcard,'DELE',dele,20.0d0)
1787 csa call reada(mcmcard,'DIFCUT',difcut,720.0d0)
1788 csa call readi(mcmcard,'IREF',iref,0)
1789 csa call reada(mcmcard,'RMSCUT',rmscut,4.0d0)
1790 csa call reada(mcmcard,'PNCCUT',pnccut,0.5d0)
1791 csa call readi(mcmcard,'NCONF_IN',nconf_in,0)
1792 csa call reada(mcmcard,'RDIH_BIAS',rdih_bias,0.5d0)
1793 csa write (iout,*) "NCONF_IN",nconf_in
1796 c----------------------------------------------------------------------------
1797 cfmc subroutine mcmfread
1798 cfmc implicit real*8 (a-h,o-z)
1799 cfmc include 'DIMENSIONS'
1800 cfmc include 'COMMON.MCMF'
1801 cfmc include 'COMMON.IOUNITS'
1802 cfmc include 'COMMON.GEO'
1803 cfmc character*80 ucase
1804 cfmc character*620 mcmcard
1805 cfmc call card_concat(mcmcard)
1807 cfmc call readi(mcmcard,'MAXRANT',maxrant,1000)
1808 cfmc write(iout,*)'MAXRANT=',maxrant
1809 cfmc call readi(mcmcard,'MAXFAM',maxfam,maxfam_p)
1810 cfmc write(iout,*)'MAXFAM=',maxfam
1811 cfmc call readi(mcmcard,'NNET1',nnet1,5)
1812 cfmc write(iout,*)'NNET1=',nnet1
1813 cfmc call readi(mcmcard,'NNET2',nnet2,4)
1814 cfmc write(iout,*)'NNET2=',nnet2
1815 cfmc call readi(mcmcard,'NNET3',nnet3,4)
1816 cfmc write(iout,*)'NNET3=',nnet3
1817 cfmc call readi(mcmcard,'ILASTT',ilastt,0)
1818 cfmc write(iout,*)'ILASTT=',ilastt
1819 cfmc call readi(mcmcard,'MAXSTR',maxstr,maxstr_mcmf)
1820 cfmc write(iout,*)'MAXSTR=',maxstr
1821 cfmc maxstr_f=maxstr/maxfam
1822 cfmc write(iout,*)'MAXSTR_F=',maxstr_f
1823 cfmc call readi(mcmcard,'NMCMF',nmcmf,10)
1824 cfmc write(iout,*)'NMCMF=',nmcmf
1825 cfmc call readi(mcmcard,'IFOCUS',ifocus,nmcmf)
1826 cfmc write(iout,*)'IFOCUS=',ifocus
1827 cfmc call readi(mcmcard,'NLOCMCMF',nlocmcmf,1000)
1828 cfmc write(iout,*)'NLOCMCMF=',nlocmcmf
1829 cfmc call readi(mcmcard,'INTPRT',intprt,1000)
1830 cfmc write(iout,*)'INTPRT=',intprt
1831 cfmc call readi(mcmcard,'IPRT',iprt,100)
1832 cfmc write(iout,*)'IPRT=',iprt
1833 cfmc call readi(mcmcard,'IMAXTR',imaxtr,100)
1834 cfmc write(iout,*)'IMAXTR=',imaxtr
1835 cfmc call readi(mcmcard,'MAXEVEN',maxeven,1000)
1836 cfmc write(iout,*)'MAXEVEN=',maxeven
1837 cfmc call readi(mcmcard,'MAXEVEN1',maxeven1,3)
1838 cfmc write(iout,*)'MAXEVEN1=',maxeven1
1839 cfmc call readi(mcmcard,'INIMIN',inimin,200)
1840 cfmc write(iout,*)'INIMIN=',inimin
1841 cfmc call readi(mcmcard,'NSTEPMCMF',nstepmcmf,10)
1842 cfmc write(iout,*)'NSTEPMCMF=',nstepmcmf
1843 cfmc call readi(mcmcard,'NTHREAD',nthread,5)
1844 cfmc write(iout,*)'NTHREAD=',nthread
1845 cfmc call readi(mcmcard,'MAXSTEPMCMF',maxstepmcmf,2500)
1846 cfmc write(iout,*)'MAXSTEPMCMF=',maxstepmcmf
1847 cfmc call readi(mcmcard,'MAXPERT',maxpert,9)
1848 cfmc write(iout,*)'MAXPERT=',maxpert
1849 cfmc call readi(mcmcard,'IRMSD',irmsd,1)
1850 cfmc write(iout,*)'IRMSD=',irmsd
1851 cfmc call reada(mcmcard,'DENEMIN',denemin,0.01D0)
1852 cfmc write(iout,*)'DENEMIN=',denemin
1853 cfmc call reada(mcmcard,'RCUT1S',rcut1s,3.5D0)
1854 cfmc write(iout,*)'RCUT1S=',rcut1s
1855 cfmc call reada(mcmcard,'RCUT1E',rcut1e,2.0D0)
1856 cfmc write(iout,*)'RCUT1E=',rcut1e
1857 cfmc call reada(mcmcard,'RCUT2S',rcut2s,0.5D0)
1858 cfmc write(iout,*)'RCUT2S=',rcut2s
1859 cfmc call reada(mcmcard,'RCUT2E',rcut2e,0.1D0)
1860 cfmc write(iout,*)'RCUT2E=',rcut2e
1861 cfmc call reada(mcmcard,'DPERT1',d_pert1,180.0D0)
1862 cfmc write(iout,*)'DPERT1=',d_pert1
1863 cfmc call reada(mcmcard,'DPERT1A',d_pert1a,180.0D0)
1864 cfmc write(iout,*)'DPERT1A=',d_pert1a
1865 cfmc call reada(mcmcard,'DPERT2',d_pert2,90.0D0)
1866 cfmc write(iout,*)'DPERT2=',d_pert2
1867 cfmc call reada(mcmcard,'DPERT2A',d_pert2a,45.0D0)
1868 cfmc write(iout,*)'DPERT2A=',d_pert2a
1869 cfmc call reada(mcmcard,'DPERT2B',d_pert2b,90.0D0)
1870 cfmc write(iout,*)'DPERT2B=',d_pert2b
1871 cfmc call reada(mcmcard,'DPERT2C',d_pert2c,60.0D0)
1872 cfmc write(iout,*)'DPERT2C=',d_pert2c
1873 cfmc d_pert1=deg2rad*d_pert1
1874 cfmc d_pert1a=deg2rad*d_pert1a
1875 cfmc d_pert2=deg2rad*d_pert2
1876 cfmc d_pert2a=deg2rad*d_pert2a
1877 cfmc d_pert2b=deg2rad*d_pert2b
1878 cfmc d_pert2c=deg2rad*d_pert2c
1879 cfmc call reada(mcmcard,'KT_MCMF1',kt_mcmf1,1.0D0)
1880 cfmc write(iout,*)'KT_MCMF1=',kt_mcmf1
1881 cfmc call reada(mcmcard,'KT_MCMF2',kt_mcmf2,1.0D0)
1882 cfmc write(iout,*)'KT_MCMF2=',kt_mcmf2
1883 cfmc call reada(mcmcard,'DKT_MCMF1',dkt_mcmf1,10.0D0)
1884 cfmc write(iout,*)'DKT_MCMF1=',dkt_mcmf1
1885 cfmc call reada(mcmcard,'DKT_MCMF2',dkt_mcmf2,1.0D0)
1886 cfmc write(iout,*)'DKT_MCMF2=',dkt_mcmf2
1887 cfmc call reada(mcmcard,'RCUTINI',rcutini,3.5D0)
1888 cfmc write(iout,*)'RCUTINI=',rcutini
1889 cfmc call reada(mcmcard,'GRAT',grat,0.5D0)
1890 cfmc write(iout,*)'GRAT=',grat
1891 cfmc call reada(mcmcard,'BIAS_MCMF',bias_mcmf,0.0D0)
1892 cfmc write(iout,*)'BIAS_MCMF=',bias_mcmf
1896 c----------------------------------------------------------------------------
1898 implicit real*8 (a-h,o-z)
1899 include 'DIMENSIONS'
1900 include 'COMMON.MCM'
1901 include 'COMMON.MCE'
1902 include 'COMMON.IOUNITS'
1904 character*320 mcmcard
1905 call card_concat(mcmcard)
1906 call readi(mcmcard,'MAXACC',maxacc,100)
1907 call readi(mcmcard,'MAX_MCM_IT',max_mcm_it,10000)
1908 call readi(mcmcard,'MAXTRIAL',maxtrial,100)
1909 call readi(mcmcard,'MAXTRIAL_ITER',maxtrial_iter,1000)
1910 call readi(mcmcard,'MAXREPM',maxrepm,200)
1911 call reada(mcmcard,'RANFRACT',RanFract,0.5D0)
1912 call reada(mcmcard,'POOL_FRACT',pool_fraction,0.01D0)
1913 call reada(mcmcard,'OVERLAP',overlap_cut,1.0D3)
1914 call reada(mcmcard,'E_UP',e_up,5.0D0)
1915 call reada(mcmcard,'DELTE',delte,0.1D0)
1916 call readi(mcmcard,'NSWEEP',nsweep,5)
1917 call readi(mcmcard,'NSTEPH',nsteph,0)
1918 call readi(mcmcard,'NSTEPC',nstepc,0)
1919 call reada(mcmcard,'TMIN',tmin,298.0D0)
1920 call reada(mcmcard,'TMAX',tmax,298.0D0)
1921 call readi(mcmcard,'NWINDOW',nwindow,0)
1922 call readi(mcmcard,'PRINT_MC',print_mc,0)
1923 print_stat=(index(mcmcard,'NO_PRINT_STAT').le.0)
1924 print_int=(index(mcmcard,'NO_PRINT_INT').le.0)
1925 ent_read=(index(mcmcard,'ENT_READ').gt.0)
1926 call readi(mcmcard,'SAVE_FREQ',save_frequency,1000)
1927 call readi(mcmcard,'MESSAGE_FREQ',message_frequency,1000)
1928 call readi(mcmcard,'POOL_READ_FREQ',pool_read_freq,5000)
1929 call readi(mcmcard,'POOL_SAVE_FREQ',pool_save_freq,1000)
1930 call readi(mcmcard,'PRINT_FREQ',print_freq,1000)
1931 if (nwindow.gt.0) then
1932 read (inp,*) (winstart(i),winend(i),i=1,nwindow)
1934 winlen(i)=winend(i)-winstart(i)+1
1937 if (tmax.lt.tmin) tmax=tmin
1938 if (tmax.eq.tmin) then
1942 if (nstepc.gt.0 .and. nsteph.gt.0) then
1943 tsteph=(tmax/tmin)**(1.0D0/(nsteph+0.0D0))
1944 tstepc=(tmax/tmin)**(1.0D0/(nstepc+0.0D0))
1946 C Probabilities of different move types
1947 sumpro_type(0)=0.0D0
1948 call reada(mcmcard,'MULTI_BOND',sumpro_type(1),1.0d0)
1949 call reada(mcmcard,'ONE_ANGLE' ,sumpro_type(2),2.0d0)
1950 sumpro_type(2)=sumpro_type(1)+sumpro_type(2)
1951 call reada(mcmcard,'THETA' ,sumpro_type(3),0.0d0)
1952 sumpro_type(3)=sumpro_type(2)+sumpro_type(3)
1953 call reada(mcmcard,'SIDE_CHAIN',sumpro_type(4),0.5d0)
1954 sumpro_type(4)=sumpro_type(3)+sumpro_type(4)
1956 print *,'i',i,' sumprotype',sumpro_type(i)
1957 sumpro_type(i)=sumpro_type(i)/sumpro_type(MaxMoveType)
1958 print *,'i',i,' sumprotype',sumpro_type(i)
1962 c----------------------------------------------------------------------------
1963 subroutine read_minim
1964 implicit real*8 (a-h,o-z)
1965 include 'DIMENSIONS'
1966 include 'COMMON.MINIM'
1967 include 'COMMON.IOUNITS'
1969 character*320 minimcard
1970 call card_concat(minimcard)
1971 call readi(minimcard,'MAXMIN',maxmin,2000)
1972 call readi(minimcard,'MAXFUN',maxfun,5000)
1973 call readi(minimcard,'MINMIN',minmin,maxmin)
1974 call readi(minimcard,'MINFUN',minfun,maxmin)
1975 call reada(minimcard,'TOLF',tolf,1.0D-2)
1976 call reada(minimcard,'RTOLF',rtolf,1.0D-4)
1977 print_min_stat=min0(index(minimcard,'PRINT_MIN_STAT'),1)
1978 print_min_res=min0(index(minimcard,'PRINT_MIN_RES'),1)
1979 print_min_ini=min0(index(minimcard,'PRINT_MIN_INI'),1)
1980 write (iout,'(/80(1h*)/20x,a/80(1h*))')
1981 & 'Options in energy minimization:'
1982 write (iout,'(4(a,i5),a,1pe14.5,a,1pe14.5)')
1983 & 'MaxMin:',MaxMin,' MaxFun:',MaxFun,
1984 & 'MinMin:',MinMin,' MinFun:',MinFun,
1985 & ' TolF:',TolF,' RTolF:',RTolF
1988 c----------------------------------------------------------------------------
1989 subroutine read_angles(kanal,*)
1990 implicit real*8 (a-h,o-z)
1991 include 'DIMENSIONS'
1992 include 'COMMON.GEO'
1993 include 'COMMON.VAR'
1994 include 'COMMON.CHAIN'
1995 include 'COMMON.IOUNITS'
1996 include 'COMMON.CONTROL'
1997 c Read angles from input
1999 read (kanal,*,err=10,end=10) (theta(i),i=3,nres)
2000 read (kanal,*,err=10,end=10) (phi(i),i=4,nres)
2001 read (kanal,*,err=10,end=10) (alph(i),i=2,nres-1)
2002 read (kanal,*,err=10,end=10) (omeg(i),i=2,nres-1)
2005 c 9/7/01 avoid 180 deg valence angle
2006 if (theta(i).gt.179.99d0) theta(i)=179.99d0
2008 theta(i)=deg2rad*theta(i)
2009 phi(i)=deg2rad*phi(i)
2010 alph(i)=deg2rad*alph(i)
2011 omeg(i)=deg2rad*omeg(i)
2016 c----------------------------------------------------------------------------
2017 subroutine reada(rekord,lancuch,wartosc,default)
2019 character*(*) rekord,lancuch
2020 double precision wartosc,default
2023 iread=index(rekord,lancuch)
2024 if (iread.eq.0) then
2028 iread=iread+ilen(lancuch)+1
2029 read (rekord(iread:),*,err=10,end=10) wartosc
2034 c----------------------------------------------------------------------------
2035 subroutine readi(rekord,lancuch,wartosc,default)
2037 character*(*) rekord,lancuch
2038 integer wartosc,default
2041 iread=index(rekord,lancuch)
2042 if (iread.eq.0) then
2046 iread=iread+ilen(lancuch)+1
2047 read (rekord(iread:),*,err=10,end=10) wartosc
2052 c----------------------------------------------------------------------------
2053 subroutine multreadi(rekord,lancuch,tablica,dim,default)
2056 integer tablica(dim),default
2057 character*(*) rekord,lancuch
2064 iread=index(rekord,lancuch(:ilen(lancuch))//"=")
2065 if (iread.eq.0) return
2066 iread=iread+ilen(lancuch)+1
2067 read (rekord(iread:),*,end=10,err=10) (tablica(i),i=1,dim)
2070 c----------------------------------------------------------------------------
2071 subroutine multreada(rekord,lancuch,tablica,dim,default)
2074 double precision tablica(dim),default
2075 character*(*) rekord,lancuch
2082 iread=index(rekord,lancuch(:ilen(lancuch))//"=")
2083 if (iread.eq.0) return
2084 iread=iread+ilen(lancuch)+1
2085 read (rekord(iread:),*,end=10,err=10) (tablica(i),i=1,dim)
2088 c----------------------------------------------------------------------------
2089 subroutine openunits
2090 implicit real*8 (a-h,o-z)
2091 include 'DIMENSIONS'
2094 character*16 form,nodename
2097 include 'COMMON.SETUP'
2098 include 'COMMON.IOUNITS'
2100 include 'COMMON.CONTROL'
2101 integer lenpre,lenpot,ilen,lentmp
2103 character*3 out1file_text,ucase
2106 c print *,"Processor",myrank,"fg_rank",fg_rank," entered openunits"
2107 call getenv_loc("PREFIX",prefix)
2109 call getenv_loc("POT",pot)
2110 call getenv_loc("DIRTMP",tmpdir)
2111 call getenv_loc("CURDIR",curdir)
2112 call getenv_loc("OUT1FILE",out1file_text)
2113 c print *,"Processor",myrank,"fg_rank",fg_rank," did GETENV"
2114 out1file_text=ucase(out1file_text)
2115 if (out1file_text(1:1).eq."Y") then
2118 out1file=fg_rank.gt.0
2123 if (lentmp.gt.0) then
2124 write (*,'(80(1h!))')
2125 write (*,'(a,19x,a,19x,a)') "!"," A T T E N T I O N ","!"
2126 write (*,'(80(1h!))')
2127 write (*,*)"All output files will be on node /tmp directory."
2129 call MPI_GET_PROCESSOR_NAME( nodename, nodelen, IERROR )
2130 if (me.eq.king) then
2131 write (*,*) "The master node is ",nodename
2132 else if (fg_rank.eq.0) then
2133 write (*,*) "I am the CG slave node ",nodename
2135 write (*,*) "I am the FG slave node ",nodename
2138 PREFIX = tmpdir(:lentmp)//'/'//prefix(:lenpre)
2139 lenpre = lentmp+lenpre+1
2141 entname=prefix(:lenpre)//'_'//pot(:lenpot)//'.entr'
2142 C Get the names and open the input files
2143 #if defined(WINIFL) || defined(WINPGI)
2144 open(1,file=pref_orig(:ilen(pref_orig))//
2145 & '.inp',status='old',readonly,shared)
2146 open (9,file=prefix(:ilen(prefix))//'.intin',status='unknown')
2147 C open (18,file=prefix(:ilen(prefix))//'.entin',status='unknown')
2148 C Get parameter filenames and open the parameter files.
2149 call getenv_loc('BONDPAR',bondname)
2150 open (ibond,file=bondname,status='old',readonly,shared)
2151 call getenv_loc('THETPAR',thetname)
2152 open (ithep,file=thetname,status='old',readonly,shared)
2154 call getenv_loc('THETPARPDB',thetname_pdb)
2155 open (ithep_pdb,file=thetname_pdb,status='old',readonly,shared)
2157 call getenv_loc('ROTPAR',rotname)
2158 open (irotam,file=rotname,status='old',readonly,shared)
2160 call getenv_loc('ROTPARPDB',rotname_pdb)
2161 open (irotam_pdb,file=rotname_pdb,status='old',readonly,shared)
2163 call getenv_loc('TORPAR',torname)
2164 open (itorp,file=torname,status='old',readonly,shared)
2165 call getenv_loc('TORDPAR',tordname)
2166 open (itordp,file=tordname,status='old',readonly,shared)
2167 call getenv_loc('FOURIER',fouriername)
2168 open (ifourier,file=fouriername,status='old',readonly,shared)
2169 call getenv_loc('ELEPAR',elename)
2170 open (ielep,file=elename,status='old',readonly,shared)
2171 call getenv_loc('SIDEPAR',sidename)
2172 open (isidep,file=sidename,status='old',readonly,shared)
2173 #elif (defined CRAY) || (defined AIX)
2174 open(1,file=pref_orig(:ilen(pref_orig))//'.inp',status='old',
2176 c print *,"Processor",myrank," opened file 1"
2177 open (9,file=prefix(:ilen(prefix))//'.intin',status='unknown')
2178 c print *,"Processor",myrank," opened file 9"
2179 C open (18,file=prefix(:ilen(prefix))//'.entin',status='unknown')
2180 C Get parameter filenames and open the parameter files.
2181 call getenv_loc('BONDPAR',bondname)
2182 open (ibond,file=bondname,status='old',action='read')
2183 c print *,"Processor",myrank," opened file IBOND"
2184 call getenv_loc('THETPAR',thetname)
2185 open (ithep,file=thetname,status='old',action='read')
2186 c print *,"Processor",myrank," opened file ITHEP"
2188 call getenv_loc('THETPARPDB',thetname_pdb)
2189 open (ithep_pdb,file=thetname_pdb,status='old',action='read')
2191 call getenv_loc('ROTPAR',rotname)
2192 open (irotam,file=rotname,status='old',action='read')
2193 c print *,"Processor",myrank," opened file IROTAM"
2195 call getenv_loc('ROTPARPDB',rotname_pdb)
2196 open (irotam_pdb,file=rotname_pdb,status='old',action='read')
2198 call getenv_loc('TORPAR',torname)
2199 open (itorp,file=torname,status='old',action='read')
2200 c print *,"Processor",myrank," opened file ITORP"
2201 call getenv_loc('TORDPAR',tordname)
2202 open (itordp,file=tordname,status='old',action='read')
2203 c print *,"Processor",myrank," opened file ITORDP"
2204 call getenv_loc('SCCORPAR',sccorname)
2205 open (isccor,file=sccorname,status='old',action='read')
2206 c print *,"Processor",myrank," opened file ISCCOR"
2207 call getenv_loc('FOURIER',fouriername)
2208 open (ifourier,file=fouriername,status='old',action='read')
2209 c print *,"Processor",myrank," opened file IFOURIER"
2210 call getenv_loc('ELEPAR',elename)
2211 open (ielep,file=elename,status='old',action='read')
2212 c print *,"Processor",myrank," opened file IELEP"
2213 call getenv_loc('SIDEPAR',sidename)
2214 open (isidep,file=sidename,status='old',action='read')
2215 c print *,"Processor",myrank," opened file ISIDEP"
2216 c print *,"Processor",myrank," opened parameter files"
2218 open(1,file=pref_orig(:ilen(pref_orig))//'.inp',status='old')
2219 open (9,file=prefix(:ilen(prefix))//'.intin',status='unknown')
2220 C open (18,file=prefix(:ilen(prefix))//'.entin',status='unknown')
2221 C Get parameter filenames and open the parameter files.
2222 call getenv_loc('BONDPAR',bondname)
2223 open (ibond,file=bondname,status='old')
2224 call getenv_loc('THETPAR',thetname)
2225 open (ithep,file=thetname,status='old')
2227 call getenv_loc('THETPARPDB',thetname_pdb)
2228 open (ithep_pdb,file=thetname_pdb,status='old')
2230 call getenv_loc('ROTPAR',rotname)
2231 open (irotam,file=rotname,status='old')
2233 call getenv_loc('ROTPARPDB',rotname_pdb)
2234 open (irotam_pdb,file=rotname_pdb,status='old')
2236 call getenv_loc('TORPAR',torname)
2237 open (itorp,file=torname,status='old')
2238 call getenv_loc('TORDPAR',tordname)
2239 open (itordp,file=tordname,status='old')
2240 call getenv_loc('SCCORPAR',sccorname)
2241 open (isccor,file=sccorname,status='old')
2242 call getenv_loc('FOURIER',fouriername)
2243 open (ifourier,file=fouriername,status='old')
2244 call getenv_loc('ELEPAR',elename)
2245 open (ielep,file=elename,status='old')
2246 call getenv_loc('SIDEPAR',sidename)
2247 open (isidep,file=sidename,status='old')
2249 open(1,file=pref_orig(:ilen(pref_orig))//'.inp',status='old',
2251 open (9,file=prefix(:ilen(prefix))//'.intin',status='unknown')
2252 C open (18,file=prefix(:ilen(prefix))//'.entin',status='unknown')
2253 C Get parameter filenames and open the parameter files.
2254 call getenv_loc('BONDPAR',bondname)
2255 open (ibond,file=bondname,status='old',action='read')
2256 call getenv_loc('THETPAR',thetname)
2257 open (ithep,file=thetname,status='old',action='read')
2259 call getenv_loc('THETPARPDB',thetname_pdb)
2260 print *,"thetname_pdb ",thetname_pdb
2261 open (ithep_pdb,file=thetname_pdb,status='old',action='read')
2262 print *,ithep_pdb," opened"
2264 call getenv_loc('ROTPAR',rotname)
2265 open (irotam,file=rotname,status='old',action='read')
2267 call getenv_loc('ROTPARPDB',rotname_pdb)
2268 open (irotam_pdb,file=rotname_pdb,status='old',action='read')
2270 call getenv_loc('TORPAR',torname)
2271 open (itorp,file=torname,status='old',action='read')
2272 call getenv_loc('TORDPAR',tordname)
2273 open (itordp,file=tordname,status='old',action='read')
2274 call getenv_loc('SCCORPAR',sccorname)
2275 open (isccor,file=sccorname,status='old',action='read')
2276 call getenv_loc('FOURIER',fouriername)
2277 open (ifourier,file=fouriername,status='old',action='read')
2278 call getenv_loc('ELEPAR',elename)
2279 open (ielep,file=elename,status='old',action='read')
2280 call getenv_loc('SIDEPAR',sidename)
2281 open (isidep,file=sidename,status='old',action='read')
2285 C 8/9/01 In the newest version SCp interaction constants are read from a file
2286 C Use -DOLDSCP to use hard-coded constants instead.
2288 call getenv_loc('SCPPAR',scpname)
2289 #if defined(WINIFL) || defined(WINPGI)
2290 open (iscpp,file=scpname,status='old',readonly,shared)
2291 #elif (defined CRAY) || (defined AIX)
2292 open (iscpp,file=scpname,status='old',action='read')
2294 open (iscpp,file=scpname,status='old')
2296 open (iscpp,file=scpname,status='old',action='read')
2299 call getenv_loc('PATTERN',patname)
2300 #if defined(WINIFL) || defined(WINPGI)
2301 open (icbase,file=patname,status='old',readonly,shared)
2302 #elif (defined CRAY) || (defined AIX)
2303 open (icbase,file=patname,status='old',action='read')
2305 open (icbase,file=patname,status='old')
2307 open (icbase,file=patname,status='old',action='read')
2310 C Open output file only for CG processes
2311 c print *,"Processor",myrank," fg_rank",fg_rank
2312 if (fg_rank.eq.0) then
2314 if (nodes.eq.1) then
2317 npos = dlog10(dfloat(nodes-1))+1
2319 if (npos.lt.3) npos=3
2320 write (liczba,'(i1)') npos
2321 form = '(bz,i'//liczba(:ilen(liczba))//'.'//liczba(:ilen(liczba))
2323 write (liczba,form) me
2324 outname=prefix(:lenpre)//'.out_'//pot(:lenpot)//
2325 & liczba(:ilen(liczba))
2326 intname=prefix(:lenpre)//'_'//pot(:lenpot)//liczba(:ilen(liczba))
2328 pdbname=prefix(:lenpre)//'_'//pot(:lenpot)//liczba(:ilen(liczba))
2330 mol2name=prefix(:lenpre)//'_'//pot(:lenpot)//
2331 & liczba(:ilen(liczba))//'.mol2'
2332 cartname=prefix(:lenpre)//'_'//pot(:lenpot)//
2333 & liczba(:ilen(liczba))//'.x'
2334 statname=prefix(:lenpre)//'_'//pot(:lenpot)//
2335 & liczba(:ilen(liczba))//'.stat'
2337 & call copy_to_tmp(pref_orig(:ilen(pref_orig))//'_'//pot(:lenpot)
2338 & //liczba(:ilen(liczba))//'.stat')
2339 rest2name=prefix(:ilen(prefix))//"_"//liczba(:ilen(liczba))
2342 qname=prefix(:lenpre)//'_'//pot(:lenpot)//
2343 & liczba(:ilen(liczba))//'.const'
2348 outname=prefix(:lenpre)//'.out_'//pot(:lenpot)
2349 intname=prefix(:lenpre)//'_'//pot(:lenpot)//'.int'
2350 pdbname=prefix(:lenpre)//'_'//pot(:lenpot)//'.pdb'
2351 mol2name=prefix(:lenpre)//'_'//pot(:lenpot)//'.mol2'
2352 cartname=prefix(:lenpre)//'_'//pot(:lenpot)//'.x'
2353 statname=prefix(:lenpre)//'_'//pot(:lenpot)//'.stat'
2355 & call copy_to_tmp(pref_orig(:ilen(pref_orig))//'_'//pot(:lenpot)
2357 rest2name=prefix(:ilen(prefix))//'.rst'
2359 qname=prefix(:lenpre)//'_'//pot(:lenpot)//'.const'
2362 #if defined(AIX) || defined(PGI)
2363 if (me.eq.king .or. .not. out1file)
2364 & open(iout,file=outname,status='unknown')
2367 if (fg_rank.gt.0) then
2368 write (liczba,'(i3.3)') myrank/nfgtasks
2369 write (ll,'(bz,i3.3)') fg_rank
2370 open(iout,file="debug"//liczba(:ilen(liczba))//"."//ll,
2376 open(igeom,file=intname,status='unknown',position='append')
2377 open(ipdb,file=pdbname,status='unknown')
2378 open(imol2,file=mol2name,status='unknown')
2379 open(istat,file=statname,status='unknown',position='append')
2381 c1out open(iout,file=outname,status='unknown')
2384 if (me.eq.king .or. .not.out1file)
2385 & open(iout,file=outname,status='unknown')
2388 if (fg_rank.gt.0) then
2389 print "Processor",fg_rank," opening output file"
2390 write (liczba,'(i3.3)') myrank/nfgtasks
2391 write (ll,'(bz,i3.3)') fg_rank
2392 open(iout,file="debug"//liczba(:ilen(liczba))//"."//ll,
2398 open(igeom,file=intname,status='unknown',access='append')
2399 open(ipdb,file=pdbname,status='unknown')
2400 open(imol2,file=mol2name,status='unknown')
2401 open(istat,file=statname,status='unknown',access='append')
2403 c1out open(iout,file=outname,status='unknown')
2406 csa csa_rbank=prefix(:lenpre)//'.CSA.rbank'
2407 csa csa_seed=prefix(:lenpre)//'.CSA.seed'
2408 csa csa_history=prefix(:lenpre)//'.CSA.history'
2409 csa csa_bank=prefix(:lenpre)//'.CSA.bank'
2410 csa csa_bank1=prefix(:lenpre)//'.CSA.bank1'
2411 csa csa_alpha=prefix(:lenpre)//'.CSA.alpha'
2412 csa csa_alpha1=prefix(:lenpre)//'.CSA.alpha1'
2413 csac!bankt csa_bankt=prefix(:lenpre)//'.CSA.bankt'
2414 csa csa_int=prefix(:lenpre)//'.int'
2415 csa csa_bank_reminimized=prefix(:lenpre)//'.CSA.bank_reminimized'
2416 csa csa_native_int=prefix(:lenpre)//'.CSA.native.int'
2417 csa csa_in=prefix(:lenpre)//'.CSA.in'
2418 c print *,"Processor",myrank,"fg_rank",fg_rank," opened files"
2421 write (iout,'(80(1h-))')
2422 write (iout,'(30x,a)') "FILE ASSIGNMENT"
2423 write (iout,'(80(1h-))')
2424 write (iout,*) "Input file : ",
2425 & pref_orig(:ilen(pref_orig))//'.inp'
2426 write (iout,*) "Output file : ",
2427 & outname(:ilen(outname))
2429 write (iout,*) "Sidechain potential file : ",
2430 & sidename(:ilen(sidename))
2432 write (iout,*) "SCp potential file : ",
2433 & scpname(:ilen(scpname))
2435 write (iout,*) "Electrostatic potential file : ",
2436 & elename(:ilen(elename))
2437 write (iout,*) "Cumulant coefficient file : ",
2438 & fouriername(:ilen(fouriername))
2439 write (iout,*) "Torsional parameter file : ",
2440 & torname(:ilen(torname))
2441 write (iout,*) "Double torsional parameter file : ",
2442 & tordname(:ilen(tordname))
2443 write (iout,*) "SCCOR parameter file : ",
2444 & sccorname(:ilen(sccorname))
2445 write (iout,*) "Bond & inertia constant file : ",
2446 & bondname(:ilen(bondname))
2447 write (iout,*) "Bending parameter file : ",
2448 & thetname(:ilen(thetname))
2449 write (iout,*) "Rotamer parameter file : ",
2450 & rotname(:ilen(rotname))
2451 write (iout,*) "Threading database : ",
2452 & patname(:ilen(patname))
2454 &write (iout,*)" DIRTMP : ",
2456 write (iout,'(80(1h-))')
2460 c----------------------------------------------------------------------------
2461 subroutine card_concat(card)
2462 implicit real*8 (a-h,o-z)
2463 include 'DIMENSIONS'
2464 include 'COMMON.IOUNITS'
2466 character*80 karta,ucase
2468 read (inp,'(a)') karta
2471 do while (karta(80:80).eq.'&')
2472 card=card(:ilen(card)+1)//karta(:79)
2473 read (inp,'(a)') karta
2476 card=card(:ilen(card)+1)//karta
2479 c----------------------------------------------------------------------------------
2481 implicit real*8 (a-h,o-z)
2482 include 'DIMENSIONS'
2483 include 'COMMON.CHAIN'
2484 include 'COMMON.IOUNITS'
2486 include 'COMMON.CONTROL'
2487 open(irest2,file=rest2name,status='unknown')
2488 read(irest2,*) totT,EK,potE,totE,t_bath
2490 read(irest2,'(3e15.5)') (d_t(j,i),j=1,3)
2493 read(irest2,'(3e15.5)') (dc(j,i),j=1,3)
2495 if(usampl.or.homol_nset.gt.1) then
2496 read (irest2,*) iset
2501 c---------------------------------------------------------------------------------
2502 subroutine read_fragments
2503 implicit real*8 (a-h,o-z)
2504 include 'DIMENSIONS'
2508 include 'COMMON.SETUP'
2509 include 'COMMON.CHAIN'
2510 include 'COMMON.IOUNITS'
2512 include 'COMMON.CONTROL'
2514 read(inp,*) nset,nfrag,npair,nfrag_back
2515 if(me.eq.king.or..not.out1file)
2516 & write(iout,*) "nset",nset," nfrag",nfrag," npair",npair,
2517 & " nfrag_back",nfrag_back
2519 read(inp,*) mset(iset1)
2521 read(inp,*) wfrag(i,iset1),ifrag(1,i,iset1),ifrag(2,i,iset1),
2523 if(me.eq.king.or..not.out1file)
2524 & write(iout,*) "R ",i,wfrag(i,iset1),ifrag(1,i,iset1),
2525 & ifrag(2,i,iset1), qinfrag(i,iset1)
2528 read(inp,*) wpair(i,iset1),ipair(1,i,iset1),ipair(2,i,iset1),
2530 if(me.eq.king.or..not.out1file)
2531 & write(iout,*) "R ",i,wpair(i,iset1),ipair(1,i,iset1),
2532 & ipair(2,i,iset1), qinpair(i,iset1)
2535 read(inp,*) wfrag_back(1,i,iset1),wfrag_back(2,i,iset1),
2536 & wfrag_back(3,i,iset1),
2537 & ifrag_back(1,i,iset1),ifrag_back(2,i,iset1)
2538 if(me.eq.king.or..not.out1file)
2539 & write(iout,*) "A",i,wfrag_back(1,i,iset1),
2540 & wfrag_back(2,i,iset1),
2541 & wfrag_back(3,i,iset1),ifrag_back(1,i,iset1),
2542 & ifrag_back(2,i,iset1)
2547 c-------------------------------------------------------------------------------
2548 subroutine read_dist_constr
2549 implicit real*8 (a-h,o-z)
2550 include 'DIMENSIONS'
2554 include 'COMMON.SETUP'
2555 include 'COMMON.CONTROL'
2556 include 'COMMON.CHAIN'
2557 include 'COMMON.IOUNITS'
2558 include 'COMMON.SBRIDGE'
2559 integer ifrag_(2,100),ipair_(2,100)
2560 double precision wfrag_(100),wpair_(100)
2561 character*500 controlcard
2562 c write (iout,*) "Calling read_dist_constr"
2563 c write (iout,*) "nres",nres," nstart_sup",nstart_sup," nsup",nsup
2565 call card_concat(controlcard)
2566 call readi(controlcard,"NFRAG",nfrag_,0)
2567 call readi(controlcard,"NPAIR",npair_,0)
2568 call readi(controlcard,"NDIST",ndist_,0)
2569 call reada(controlcard,'DIST_CUT',dist_cut,5.0d0)
2570 call multreadi(controlcard,"IFRAG",ifrag_(1,1),2*nfrag_,0)
2571 call multreadi(controlcard,"IPAIR",ipair_(1,1),2*npair_,0)
2572 call multreada(controlcard,"WFRAG",wfrag_(1),nfrag_,0.0d0)
2573 call multreada(controlcard,"WPAIR",wpair_(1),npair_,0.0d0)
2574 c write (iout,*) "NFRAG",nfrag_," NPAIR",npair_," NDIST",ndist_
2575 c write (iout,*) "IFRAG"
2577 c write (iout,*) i,ifrag_(1,i),ifrag_(2,i),wfrag_(i)
2579 c write (iout,*) "IPAIR"
2581 c write (iout,*) i,ipair_(1,i),ipair_(2,i),wpair_(i)
2583 if (.not.refstr .and. nfrag.gt.0) then
2585 & "ERROR: no reference structure to compute distance restraints"
2587 & "Restraints must be specified explicitly (NDIST=number)"
2590 if (nfrag.lt.2 .and. npair.gt.0) then
2591 write (iout,*) "ERROR: Less than 2 fragments specified",
2592 & " but distance restraints between pairs requested"
2597 if (ifrag_(1,i).lt.nstart_sup) ifrag_(1,i)=nstart_sup
2598 if (ifrag_(2,i).gt.nstart_sup+nsup-1)
2599 & ifrag_(2,i)=nstart_sup+nsup-1
2600 c write (iout,*) i,ifrag_(1,i),ifrag_(2,i),wfrag_(i)
2602 if (wfrag_(i).gt.0.0d0) then
2603 do j=ifrag_(1,i),ifrag_(2,i)-1
2604 do k=j+1,ifrag_(2,i)
2605 c write (iout,*) "j",j," k",k
2607 if (constr_dist.eq.1) then
2612 forcon(nhpb)=wfrag_(i)
2613 else if (constr_dist.eq.2) then
2614 if (ddjk.le.dist_cut) then
2619 forcon(nhpb)=wfrag_(i)
2626 forcon(nhpb)=wfrag_(i)*dexp(-0.5d0*(ddjk/dist_cut)**2)
2629 if (.not.out1file .or. me.eq.king)
2630 & write (iout,'(a,3i5,f8.2,1pe12.2)') "+dist.constr ",
2631 & nhpb,ihpb(nhpb),jhpb(nhpb),dhpb(nhpb),forcon(nhpb)
2633 write (iout,'(a,3i5,f8.2,1pe12.2)') "+dist.constr ",
2634 & nhpb,ihpb(nhpb),jhpb(nhpb),dhpb(nhpb),forcon(nhpb)
2641 if (wpair_(i).gt.0.0d0) then
2649 do j=ifrag_(1,ii),ifrag_(2,ii)
2650 do k=ifrag_(1,jj),ifrag_(2,jj)
2654 forcon(nhpb)=wpair_(i)
2655 dhpb(nhpb)=dist(j,k)
2657 if (.not.out1file .or. me.eq.king)
2658 & write (iout,'(a,3i5,f8.2,f10.1)') "+dist.constr ",
2659 & nhpb,ihpb(nhpb),jhpb(nhpb),dhpb(nhpb),forcon(nhpb)
2661 write (iout,'(a,3i5,f8.2,f10.1)') "+dist.constr ",
2662 & nhpb,ihpb(nhpb),jhpb(nhpb),dhpb(nhpb),forcon(nhpb)
2669 read (inp,*) ihpb(nhpb+1),jhpb(nhpb+1),dhpb(i),dhpb1(i),
2670 & ibecarb(i),forcon(nhpb+1)
2671 if (forcon(nhpb+1).gt.0.0d0) then
2673 if (ibecarb(i).gt.0) then
2674 ihpb(i)=ihpb(i)+nres
2675 jhpb(i)=jhpb(i)+nres
2677 if (dhpb(nhpb).eq.0.0d0)
2678 & dhpb(nhpb)=dist(ihpb(nhpb),jhpb(nhpb))
2682 if (.not.out1file .or. me.eq.king) then
2685 write (iout,'(a,3i5,2f8.2,i2,f10.1)') "+dist.constr ",
2686 & i,ihpb(i),jhpb(i),dhpb(i),dhpb1(i),ibecarb(i),forcon(i)
2694 c-------------------------------------------------------------------------------
2696 subroutine read_constr_homology
2698 include 'DIMENSIONS'
2702 include 'COMMON.SETUP'
2703 include 'COMMON.CONTROL'
2704 include 'COMMON.CHAIN'
2705 include 'COMMON.IOUNITS'
2707 include 'COMMON.GEO'
2708 include 'COMMON.INTERACT'
2710 c For new homol impl
2712 include 'COMMON.VAR'
2715 c double precision odl_temp,sigma_odl_temp,waga_theta,waga_d,
2717 c common /przechowalnia/ odl_temp(maxres,maxres,max_template),
2718 c & sigma_odl_temp(maxres,maxres,max_template)
2720 character*24 model_ki_dist, model_ki_angle
2721 character*500 controlcard
2722 integer ki, i, j, k, l, ii_in_use(maxdim),i_tmp,idomain_tmp
2723 logical lprn /.true./
2727 c FP - Nov. 2014 Temporary specifications for new vars
2729 double precision rescore_tmp,x12,y12,z12,rescore2_tmp
2730 double precision, dimension (max_template,maxres) :: rescore
2731 double precision, dimension (max_template,maxres) :: rescore2
2732 character*24 pdbfile,tpl_k_rescore
2733 c -----------------------------------------------------------------
2734 c Reading multiple PDB ref structures and calculation of retraints
2735 c not using pre-computed ones stored in files model_ki_{dist,angle}
2737 c -----------------------------------------------------------------
2740 c Alternative: reading from input
2741 call card_concat(controlcard)
2742 call reada(controlcard,"HOMOL_DIST",waga_dist,1.0d0)
2743 call reada(controlcard,"HOMOL_ANGLE",waga_angle,1.0d0)
2744 call reada(controlcard,"HOMOL_THETA",waga_theta,1.0d0) ! new
2745 call reada(controlcard,"HOMOL_SCD",waga_d,1.0d0) ! new
2746 call reada(controlcard,'DIST_CUT',dist_cut,5.0d0) ! for diff ways of calc sigma
2748 call readi(controlcard,"HOMOL_NSET",homol_nset,1)
2749 read2sigma=(index(controlcard,'READ2SIGMA').gt.0)
2750 if (homol_nset.gt.1)then
2751 call card_concat(controlcard)
2752 read(controlcard,*) (waga_homology(i),i=1,homol_nset)
2753 if(me.eq.king .or. .not. out1file .and. fg_rank.eq.0) then
2754 write(iout,*) "iset homology_weight "
2756 write(iout,*) i,waga_homology(i)
2759 iset=mod(kolor,homol_nset)+1
2762 waga_homology(1)=1.0
2765 cd write (iout,*) "nnt",nnt," nct",nct
2777 write(iout,*) 'nnt=',nnt,'nct=',nct
2780 do k=1,constr_homology
2793 do k=1,constr_homology
2795 read(inp,'(a)') pdbfile
2796 c Next stament causes error upon compilation (?)
2797 c if(me.eq.king.or. .not. out1file)
2798 c write (iout,'(2a)') 'PDB data will be read from file ',
2799 c & pdbfile(:ilen(pdbfile))
2800 write (iout,'(a,5x,a)') 'HOMOL: Opening PDB file',
2801 & pdbfile(:ilen(pdbfile))
2802 open(ipdbin,file=pdbfile,status='old',err=33)
2804 33 write (iout,'(a,5x,a)') 'Error opening PDB file',
2805 & pdbfile(:ilen(pdbfile))
2808 c print *,'Begin reading pdb data'
2810 c Files containing res sim or local scores (former containing sigmas)
2813 write(kic2,'(bz,i2.2)') k
2815 tpl_k_rescore="template"//kic2//".sco"
2818 if (read2sigma) then
2819 call readpdb_template(k)
2824 c Distance restraints
2827 C Copy the coordinates from reference coordinates (?)
2831 c write (iout,*) "c(",j,i,") =",c(j,i)
2835 c From read_dist_constr (commented out 25/11/2014 <-> res sim)
2837 c write(iout,*) "tpl_k_rescore - ",tpl_k_rescore
2838 open (ientin,file=tpl_k_rescore,status='old')
2839 if (nnt.gt.1) rescore(k,1)=0.0d0
2840 do irec=nnt,maxdim ! loop for reading res sim
2841 if (read2sigma) then
2842 read (ientin,*,end=1401) i_tmp,rescore2_tmp,rescore_tmp,
2845 idomain(k,i_tmp)=idomain_tmp
2846 rescore(k,i_tmp)=0.5d0*(rescore_tmp+0.5d0)
2847 rescore2(k,i_tmp)=0.5d0*(rescore2_tmp+0.5d0)
2850 read (ientin,*,end=1401) rescore_tmp
2852 c rescore(k,irec)=rescore_tmp+1.0d0 ! to avoid 0 values
2853 rescore(k,irec)=0.5d0*(rescore_tmp+0.5d0) ! alt transf to reduce scores
2854 c write(iout,*) "rescore(",k,irec,") =",rescore(k,irec)
2859 if (waga_dist.ne.0.0d0) then
2864 if (idomain(k,i).eq.idomain(k,j).and.idomain(k,i).ne.0) then
2870 c write (iout,*) "k",k
2871 c write (iout,*) "i",i," j",j," constr_homology",
2876 c Attempt to replace dist(i,j) by its definition in ...
2881 distal=dsqrt(x12*x12+y12*y12+z12*z12)
2883 if (read2sigma) then
2886 sigma_odl(k,ii)=sigma_odl(k,ii)+rescore2(k,ik)
2888 sigma_odl(k,ii)=sigma_odl(k,ii)/(j-i+1)
2889 if (odl(k,ii).gt.dist_cut) sigma_odl(k,ii) =
2890 & sigma_odl(k,ii)*dexp(0.5d0*(odl(k,ii)/dist_cut)**2-0.5d0)
2892 if (odl(k,ii).le.dist_cut) then
2893 sigma_odl(k,ii)=rescore(k,i)+rescore(k,j) ! other exprs possible
2894 c sigma_odl(k,ii)=hmscore(k)*rescore(k,i)*rescore(k,j)
2897 sigma_odl(k,ii)=(rescore(k,i)+rescore(k,j))* ! sigma ~ rescore ~ error
2898 & dexp(0.5d0*(odl(k,ii)/dist_cut)**2)
2900 sigma_odl(k,ii)=(rescore(k,i)+rescore(k,j))* ! sigma ~ rescore ~ error
2901 & dexp(0.5d0*(odl(k,ii)/dist_cut)**2-0.5d0)
2905 c Following expr replaced by a positive exp argument
2906 c sigma_odl(k,ii)=(rescore(k,i)+rescore(k,j))*
2907 c & dexp(-0.5d0*(odl(k,ii)/dist_cut)**2)
2909 c sigma_odl(k,ii)=hmscore(k)*rescore(k,i)*rescore(k,j)*
2910 c & dexp(-0.5d0*(odl(k,ii)/dist_cut)**2)
2912 sigma_odl(k,ii)=1.0d0/(sigma_odl(k,ii)*sigma_odl(k,ii)) ! rescore ~ error
2913 c sigma_odl(k,ii)=sigma_odl(k,ii)*sigma_odl(k,ii)
2915 c sigma_odl(k,ii)=sigma_odl_temp(i,j,k)* ! new var read from file (?)
2916 c & sigma_odl_temp(i,j,k) ! not inverse because of use of res. similarity
2919 l_homo(k,ii)=.false.
2926 c Theta, dihedral and SC retraints
2928 if (waga_angle.gt.0.0d0) then
2929 c open (ientin,file=tpl_k_sigma_dih,status='old')
2930 c do irec=1,maxres-3 ! loop for reading sigma_dih
2931 c read (ientin,*,end=1402) i,j,ki,l,sigma_dih(k,i+nnt-1) ! j,ki,l what for?
2932 c if (i+nnt-1.gt.lim_dih) lim_dih=i+nnt-1 ! right?
2933 c sigma_dih(k,i+nnt-1)=sigma_dih(k,i+nnt-1)* ! not inverse because of use of res. similarity
2934 c & sigma_dih(k,i+nnt-1)
2939 if (idomain(k,i).eq.0) then
2943 dih(k,i)=phiref(i) ! right?
2944 c read (ientin,*) sigma_dih(k,i) ! original variant
2945 c write (iout,*) "dih(",k,i,") =",dih(k,i)
2946 c write(iout,*) "rescore(",k,i,") =",rescore(k,i),
2947 c & "rescore(",k,i-1,") =",rescore(k,i-1),
2948 c & "rescore(",k,i-2,") =",rescore(k,i-2),
2949 c & "rescore(",k,i-3,") =",rescore(k,i-3)
2951 sigma_dih(k,i)=rescore(k,i)+rescore(k,i-1)+
2952 & rescore(k,i-2)+rescore(k,i-3)
2953 if (read2sigma) sigma_dih(k,i)=sigma_dih(k,i)/4.0
2954 c write (iout,*) "Raw sigmas for dihedral angle restraints"
2955 c write (iout,'(i5,10(2f8.2,4x))') i,sigma_dih(k,i)
2956 c sigma_dih(k,i)=hmscore(k)*rescore(k,i)*rescore(k,i-1)*
2957 c rescore(k,i-2)*rescore(k,i-3) ! right expression ?
2958 c Instead of res sim other local measure of b/b str reliability possible
2959 sigma_dih(k,i)=1.0d0/(sigma_dih(k,i)*sigma_dih(k,i))
2960 c sigma_dih(k,i)=sigma_dih(k,i)*sigma_dih(k,i)
2965 if (waga_theta.gt.0.0d0) then
2966 c open (ientin,file=tpl_k_sigma_theta,status='old')
2967 c do irec=1,maxres-2 ! loop for reading sigma_theta, right bounds?
2968 c read (ientin,*,end=1403) i,j,ki,sigma_theta(k,i+nnt-1) ! j,ki what for?
2969 c sigma_theta(k,i+nnt-1)=sigma_theta(k,i+nnt-1)* ! not inverse because of use of res. similarity
2970 c & sigma_theta(k,i+nnt-1)
2975 do i = nnt+2,nct ! right? without parallel.
2976 c do i = i=1,nres ! alternative for bounds acc to readpdb?
2977 c do i=ithet_start,ithet_end ! with FG parallel.
2978 if (idomain(k,i).eq.0) then
2979 sigma_theta(k,i)=0.0
2982 thetatpl(k,i)=thetaref(i)
2983 c write (iout,*) "thetatpl(",k,i,") =",thetatpl(k,i)
2984 c write(iout,*) "rescore(",k,i,") =",rescore(k,i),
2985 c & "rescore(",k,i-1,") =",rescore(k,i-1),
2986 c & "rescore(",k,i-2,") =",rescore(k,i-2)
2987 c read (ientin,*) sigma_theta(k,i) ! 1st variant
2988 sigma_theta(k,i)=rescore(k,i)+rescore(k,i-1)+
2990 if (read2sigma) sigma_theta(k,i)=sigma_theta(k,i)/3.0
2991 sigma_theta(k,i)=1.0d0/(sigma_theta(k,i)*sigma_theta(k,i))
2993 c sigma_theta(k,i)=hmscore(k)*rescore(k,i)*rescore(k,i-1)*
2994 c rescore(k,i-2) ! right expression ?
2995 c sigma_theta(k,i)=sigma_theta(k,i)*sigma_theta(k,i)
3000 if (waga_d.gt.0.0d0) then
3001 c open (ientin,file=tpl_k_sigma_d,status='old')
3002 c do irec=1,maxres-1 ! loop for reading sigma_theta, right bounds?
3003 c read (ientin,*,end=1404) i,j,sigma_d(k,i+nnt-1) ! j,ki what for?
3004 c sigma_d(k,i+nnt-1)=sigma_d(k,i+nnt-1)* ! not inverse because of use of res. similarity
3005 c & sigma_d(k,i+nnt-1)
3009 do i = nnt,nct ! right? without parallel.
3010 c do i=2,nres-1 ! alternative for bounds acc to readpdb?
3011 c do i=loc_start,loc_end ! with FG parallel.
3012 if (itype(i).eq.10) cycle
3013 if (idomain(k,i).eq.0 ) then
3020 c write (iout,*) "xxtpl(",k,i,") =",xxtpl(k,i)
3021 c write (iout,*) "yytpl(",k,i,") =",yytpl(k,i)
3022 c write (iout,*) "zztpl(",k,i,") =",zztpl(k,i)
3023 c write(iout,*) "rescore(",k,i,") =",rescore(k,i)
3024 sigma_d(k,i)=rescore(k,i) ! right expression ?
3025 sigma_d(k,i)=1.0d0/(sigma_d(k,i)*sigma_d(k,i))
3027 c sigma_d(k,i)=hmscore(k)*rescore(k,i) ! right expression ?
3028 c sigma_d(k,i)=sigma_d(k,i)*sigma_d(k,i)
3029 c read (ientin,*) sigma_d(k,i) ! 1st variant
3030 if (i-nnt+1.gt.lim_xx) lim_xx=i-nnt+1 ! right?
3036 c remove distance restraints not used in any model from the list
3037 c shift data in all arrays
3039 if (waga_dist.ne.0.0d0) then
3044 if (ii_in_use(ii).eq.0) then
3046 ires_homo(ki)=ires_homo(ki+1)
3047 jres_homo(ki)=jres_homo(ki+1)
3048 ii_in_use(ki)=ii_in_use(ki+1)
3049 do k=1,constr_homology
3050 odl(k,ki)=odl(k,ki+1)
3051 sigma_odl(k,ki)=sigma_odl(k,ki+1)
3052 l_homo(k,ki)=l_homo(k,ki+1)
3061 if (constr_homology.gt.0) call homology_partition
3062 if (constr_homology.gt.0) call init_int_table
3063 cd write (iout,*) "homology_partition: lim_theta= ",lim_theta,
3064 cd & "lim_xx=",lim_xx
3065 c write (iout,*) "ithet_start =",ithet_start,"ithet_end =",ithet_end
3066 c write (iout,*) "loc_start =",loc_start,"loc_end =",loc_end
3070 if (.not.lprn) return
3071 cd write(iout,*) "waga_theta",waga_theta,"waga_d",waga_d
3072 if(me.eq.king .or. .not. out1file .and. fg_rank.eq.0) then
3073 write (iout,*) "Distance restraints from templates"
3075 write(iout,'(3i5,10(2f8.2,1x,l1,4x))')
3076 & ii,ires_homo(ii),jres_homo(ii),
3077 & (odl(ki,ii),1.0d0/dsqrt(sigma_odl(ki,ii)),l_homo(ki,ii),
3078 & ki=1,constr_homology)
3080 write (iout,*) "Dihedral angle restraints from templates"
3082 write (iout,'(i5,10(2f8.2,4x))') i,(rad2deg*dih(ki,i),
3083 & rad2deg/dsqrt(sigma_dih(ki,i)),ki=1,constr_homology)
3085 write (iout,*) "Virtual-bond angle restraints from templates"
3086 do i=nnt+2,lim_theta
3087 write (iout,'(i5,10(2f8.2,4x))') i,(rad2deg*thetatpl(ki,i),
3088 & rad2deg/dsqrt(sigma_theta(ki,i)),ki=1,constr_homology)
3090 write (iout,*) "SC restraints from templates"
3092 write(iout,'(i5,10(4f8.2,4x))') i,
3093 & (xxtpl(ki,i),yytpl(ki,i),zztpl(ki,i),
3094 & 1.0d0/dsqrt(sigma_d(ki,i)),ki=1,constr_homology)
3097 c -----------------------------------------------------------------
3100 c----------------------------------------------------------------------
3103 subroutine flush(iu)
3108 subroutine flush(iu)
3114 c------------------------------------------------------------------------------
3115 subroutine copy_to_tmp(source)
3116 include "DIMENSIONS"
3117 include "COMMON.IOUNITS"
3118 character*(*) source
3119 character* 256 tmpfile
3123 tmpfile=curdir(:ilen(curdir))//"/"//source(:ilen(source))
3124 inquire(file=tmpfile,exist=ex)
3126 write (*,*) "Copying ",tmpfile(:ilen(tmpfile)),
3127 & " to temporary directory..."
3128 write (*,*) "/bin/cp "//tmpfile(:ilen(tmpfile))//" "//tmpdir
3129 call system("/bin/cp "//tmpfile(:ilen(tmpfile))//" "//tmpdir)
3133 c------------------------------------------------------------------------------
3134 subroutine move_from_tmp(source)
3135 include "DIMENSIONS"
3136 include "COMMON.IOUNITS"
3137 character*(*) source
3140 write (*,*) "Moving ",source(:ilen(source)),
3141 & " from temporary directory to working directory"
3142 write (*,*) "/bin/mv "//source(:ilen(source))//" "//curdir
3143 call system("/bin/mv "//source(:ilen(source))//" "//curdir)
3146 c------------------------------------------------------------------------------
3147 subroutine random_init(seed)
3149 C Initialize random number generator
3151 implicit real*8 (a-h,o-z)
3152 include 'DIMENSIONS'
3158 logical OKRandom, prng_restart
3160 integer iseed_array(4)
3162 include 'COMMON.IOUNITS'
3163 include 'COMMON.TIME1'
3164 include 'COMMON.THREAD'
3165 include 'COMMON.SBRIDGE'
3166 include 'COMMON.CONTROL'
3167 include 'COMMON.MCM'
3168 include 'COMMON.MAP'
3169 include 'COMMON.HEADER'
3170 csa include 'COMMON.CSA'
3171 include 'COMMON.CHAIN'
3172 include 'COMMON.MUCA'
3174 include 'COMMON.FFIELD'
3175 include 'COMMON.SETUP'
3176 iseed=-dint(dabs(seed))
3177 if (iseed.eq.0) then
3178 write (iout,'(/80(1h*)/20x,a/80(1h*))')
3179 & 'Random seed undefined. The program will stop.'
3180 write (*,'(/80(1h*)/20x,a/80(1h*))')
3181 & 'Random seed undefined. The program will stop.'
3183 call mpi_finalize(mpi_comm_world,ierr)
3185 stop 'Bad random seed.'
3188 if (fg_rank.eq.0) then
3192 if(me.eq.king .or. .not. out1file)
3193 & write (iout,*) 'MPI: node= ', me, ' iseed= ',iseedi8
3194 write (*,*) 'MPI: node= ', me, ' iseed= ',iseedi8
3195 OKRandom = prng_restart(me,iseedi8)
3198 tmp=65536.0d0**(4-i)
3199 iseed_array(i) = dint(seed/tmp)
3200 seed=seed-iseed_array(i)*tmp
3202 if(me.eq.king .or. .not. out1file)
3203 & write (iout,*) 'MPI: node= ', me, ' iseed(4)= ',
3204 & (iseed_array(i),i=1,4)
3205 write (*,*) 'MPI: node= ',me, ' iseed(4)= ',
3206 & (iseed_array(i),i=1,4)
3207 OKRandom = prng_restart(me,iseed_array)
3210 r1=ran_number(0.0D0,1.0D0)
3211 if(me.eq.king .or. .not. out1file)
3212 & write (iout,*) 'ran_num',r1
3213 if (r1.lt.0.0d0) OKRandom=.false.
3215 if (.not.OKRandom) then
3216 write (iout,*) 'PRNG IS NOT WORKING!!!'
3217 print *,'PRNG IS NOT WORKING!!!'
3220 call mpi_abort(mpi_comm_world,error_msg,ierr)
3223 write (iout,*) 'too many processors for parallel prng'
3224 write (*,*) 'too many processors for parallel prng'
3232 write (iout,*) 'ran_num',ran_number(0.0d0,1.0d0)