2 implicit real*8 (a-h,o-z)
8 include 'COMMON.CONTROL'
9 include 'COMMON.SBRIDGE'
10 include 'COMMON.IOUNITS'
12 C Read force-field parameters except weights
14 C Read job setup parameters
16 C Read control parameters for energy minimzation if required
17 if (minim) call read_minim
18 C Read MCM control parameters if required
19 if (modecalc.eq.3 .or. modecalc.eq.6) call mcmread
20 C Read MD control parameters if reqjuired
21 if (modecalc.eq.12) call read_MDpar
22 C Read MREMD control parameters if required
23 if (modecalc.eq.14) then
27 C Read MUCA control parameters if required
28 if (lmuca) call read_muca
29 C Read CSA control parameters if required (from fort.40 if exists
30 C otherwise from general input file)
31 csa if (modecalc.eq.8) then
32 csa inquire (file="fort.40",exist=file_exist)
33 csa if (.not.file_exist) call csaread
35 cfmc if (modecalc.eq.10) call mcmfread
36 C Read molecule information, molecule geometry, energy-term weights, and
37 C restraints if requested
39 C Print restraint information
41 if (.not. out1file .or. me.eq.king) then
44 &write (iout,'(a,i5,a)') "The following",nhpb-nss,
45 & " distance constraints have been imposed"
47 write (iout,'(3i6,i2,3f10.5)') i-nss,ihpb(i),jhpb(i),
48 & ibecarb(i),dhpb(i),dhpb1(i),forcon(i)
53 c print *,"Processor",myrank," leaves READRTNS"
56 C-------------------------------------------------------------------------------
57 subroutine read_control
61 implicit real*8 (a-h,o-z)
65 logical OKRandom, prng_restart
68 include 'COMMON.IOUNITS'
69 include 'COMMON.TIME1'
70 include 'COMMON.THREAD'
71 include 'COMMON.SBRIDGE'
72 include 'COMMON.CONTROL'
75 include 'COMMON.HEADER'
76 csa include 'COMMON.CSA'
77 include 'COMMON.CHAIN'
80 include 'COMMON.FFIELD'
81 include 'COMMON.SETUP'
82 COMMON /MACHSW/ KDIAG,ICORFL,IXDR
83 character*8 diagmeth(0:3) /'Library','EVVRSP','Givens','Jacobi'/
85 character*320 controlcard
90 read (INP,'(a)') titel
91 call card_concat(controlcard)
92 c out1file=index(controlcard,'OUT1FILE').gt.0 .or. fg_rank.gt.0
93 c print *,"Processor",me," fg_rank",fg_rank," out1file",out1file
94 call reada(controlcard,'SEED',seed,0.0D0)
95 call random_init(seed)
96 C Set up the time limit (caution! The time must be input in minutes!)
97 read_cart=index(controlcard,'READ_CART').gt.0
98 call readi(controlcard,'CONSTR_DIST',constr_dist,0)
99 call reada(controlcard,'TIMLIM',timlim,960.0D0) ! default 16 hours
100 unres_pdb = index(controlcard,'UNRES_PDB') .gt. 0
101 call reada(controlcard,'SAFETY',safety,30.0D0) ! default 30 minutes
102 call reada(controlcard,'RMSDBC',rmsdbc,3.0D0)
103 call reada(controlcard,'RMSDBC1',rmsdbc1,0.5D0)
104 call reada(controlcard,'RMSDBC1MAX',rmsdbc1max,1.5D0)
105 call reada(controlcard,'RMSDBCM',rmsdbcm,3.0D0)
106 call reada(controlcard,'DRMS',drms,0.1D0)
107 if(me.eq.king .or. .not. out1file .and. fg_rank.eq.0) then
108 write (iout,'(a,f10.1)')'RMSDBC = ',rmsdbc
109 write (iout,'(a,f10.1)')'RMSDBC1 = ',rmsdbc1
110 write (iout,'(a,f10.1)')'RMSDBC1MAX = ',rmsdbc1max
111 write (iout,'(a,f10.1)')'DRMS = ',drms
112 write (iout,'(a,f10.1)')'RMSDBCM = ',rmsdbcm
113 write (iout,'(a,f10.1)') 'Time limit (min):',timlim
115 call readi(controlcard,'NZ_START',nz_start,0)
116 call readi(controlcard,'NZ_END',nz_end,0)
117 call readi(controlcard,'IZ_SC',iz_sc,0)
119 safety = 60.0d0*safety
122 call reada(controlcard,"T_BATH",t_bath,300.0d0)
123 minim=(index(controlcard,'MINIMIZE').gt.0)
124 dccart=(index(controlcard,'CART').gt.0)
125 overlapsc=(index(controlcard,'OVERLAP').gt.0)
126 overlapsc=.not.overlapsc
127 searchsc=(index(controlcard,'NOSEARCHSC').gt.0)
128 searchsc=.not.searchsc
129 sideadd=(index(controlcard,'SIDEADD').gt.0)
130 energy_dec=(index(controlcard,'ENERGY_DEC').gt.0)
131 outpdb=(index(controlcard,'PDBOUT').gt.0)
132 outmol2=(index(controlcard,'MOL2OUT').gt.0)
133 pdbref=(index(controlcard,'PDBREF').gt.0)
134 refstr=pdbref .or. (index(controlcard,'REFSTR').gt.0)
135 indpdb=index(controlcard,'PDBSTART')
136 extconf=(index(controlcard,'EXTCONF').gt.0)
137 call readi(controlcard,'IPRINT',iprint,0)
138 call readi(controlcard,'MAXGEN',maxgen,10000)
139 call readi(controlcard,'MAXOVERLAP',maxoverlap,1000)
140 call readi(controlcard,"KDIAG",kdiag,0)
141 call readi(controlcard,"RESCALE_MODE",rescale_mode,1)
142 if(me.eq.king .or. .not. out1file .and. fg_rank.eq.0)
143 & write (iout,*) "RESCALE_MODE",rescale_mode
144 split_ene=index(controlcard,'SPLIT_ENE').gt.0
145 if (index(controlcard,'REGULAR').gt.0.0D0) then
146 call reada(controlcard,'WEIDIS',weidis,0.1D0)
150 if (index(controlcard,'CHECKGRAD').gt.0) then
152 if (index(controlcard,'CART').gt.0) then
154 elseif (index(controlcard,'CARINT').gt.0) then
159 elseif (index(controlcard,'THREAD').gt.0) then
161 call readi(controlcard,'THREAD',nthread,0)
162 if (nthread.gt.0) then
163 call reada(controlcard,'WEIDIS',weidis,0.1D0)
166 & write (iout,'(a)')'A number has to follow the THREAD keyword.'
167 stop 'Error termination in Read_Control.'
169 else if (index(controlcard,'MCMA').gt.0) then
171 else if (index(controlcard,'MCEE').gt.0) then
173 else if (index(controlcard,'MULTCONF').gt.0) then
175 else if (index(controlcard,'MAP').gt.0) then
177 call readi(controlcard,'MAP',nmap,0)
178 else if (index(controlcard,'CSA').gt.0) then
179 write(*,*) "CSA not supported in this version"
182 crc else if (index(controlcard,'ZSCORE').gt.0) then
184 crc ZSCORE is rm from UNRES, modecalc=9 is available
187 cfcm else if (index(controlcard,'MCMF').gt.0) then
189 else if (index(controlcard,'SOFTREG').gt.0) then
191 else if (index(controlcard,'CHECK_BOND').gt.0) then
193 else if (index(controlcard,'TEST').gt.0) then
195 else if (index(controlcard,'MD').gt.0) then
197 else if (index(controlcard,'RE ').gt.0) then
201 lmuca=index(controlcard,'MUCA').gt.0
202 call readi(controlcard,'MUCADYN',mucadyn,0)
203 call readi(controlcard,'MUCASMOOTH',muca_smooth,0)
204 if (lmuca .and. (me.eq.king .or. .not.out1file ))
206 write (iout,*) 'MUCADYN=',mucadyn
207 write (iout,*) 'MUCASMOOTH=',muca_smooth
210 iscode=index(controlcard,'ONE_LETTER')
211 indphi=index(controlcard,'PHI')
212 indback=index(controlcard,'BACK')
213 iranconf=index(controlcard,'RAND_CONF')
214 i2ndstr=index(controlcard,'USE_SEC_PRED')
215 gradout=index(controlcard,'GRADOUT').gt.0
216 gnorm_check=index(controlcard,'GNORM_CHECK').gt.0
218 if(me.eq.king.or..not.out1file)
219 & write (iout,'(2a)') diagmeth(kdiag),
220 & ' routine used to diagonalize matrices.'
223 c--------------------------------------------------------------------------
224 subroutine read_REMDpar
228 implicit real*8 (a-h,o-z)
230 include 'COMMON.IOUNITS'
231 include 'COMMON.TIME1'
234 include 'COMMON.LANGEVIN'
236 include 'COMMON.LANGEVIN.lang0'
238 include 'COMMON.INTERACT'
239 include 'COMMON.NAMES'
241 include 'COMMON.REMD'
242 include 'COMMON.CONTROL'
243 include 'COMMON.SETUP'
245 character*320 controlcard
246 character*3200 controlcard1
247 integer iremd_m_total
249 if(me.eq.king.or..not.out1file)
250 & write (iout,*) "REMD setup"
252 call card_concat(controlcard)
253 call readi(controlcard,"NREP",nrep,3)
254 call readi(controlcard,"NSTEX",nstex,1000)
255 call reada(controlcard,"RETMIN",retmin,10.0d0)
256 call reada(controlcard,"RETMAX",retmax,1000.0d0)
257 mremdsync=(index(controlcard,'SYNC').gt.0)
258 call readi(controlcard,"NSYN",i_sync_step,100)
259 restart1file=(index(controlcard,'REST1FILE').gt.0)
260 traj1file=(index(controlcard,'TRAJ1FILE').gt.0)
261 call readi(controlcard,"TRAJCACHE",max_cache_traj_use,1)
262 if(max_cache_traj_use.gt.max_cache_traj)
263 & max_cache_traj_use=max_cache_traj
264 if(me.eq.king.or..not.out1file) then
265 cd if (traj1file) then
266 crc caching is in testing - NTWX is not ignored
267 cd write (iout,*) "NTWX value is ignored"
268 cd write (iout,*) " trajectory is stored to one file by master"
269 cd write (iout,*) " before exchange at NSTEX intervals"
271 write (iout,*) "NREP= ",nrep
272 write (iout,*) "NSTEX= ",nstex
273 write (iout,*) "SYNC= ",mremdsync
274 write (iout,*) "NSYN= ",i_sync_step
275 write (iout,*) "TRAJCACHE= ",max_cache_traj_use
278 t_exchange_only=(index(controlcard,'TONLY').gt.0)
279 call readi(controlcard,"HREMD",hremd,0)
280 if((me.eq.king.or..not.out1file).and.hremd.gt.0) then
281 write (iout,*) "Hamiltonian REMD with ",hremd," sets of weights"
283 if(usampl.and.hremd.gt.0) then
285 & "========== ERROR: USAMPL and HREMD cannot be used together"
287 call MPI_Abort(MPI_COMM_WORLD,IERROR,ERRCODE)
294 if (index(controlcard,'TLIST').gt.0) then
296 call card_concat(controlcard1)
297 read(controlcard1,*) (remd_t(i),i=1,nrep)
298 if(me.eq.king.or..not.out1file)
299 & write (iout,*)'tlist',(remd_t(i),i=1,nrep)
302 if (index(controlcard,'MLIST').gt.0) then
304 call card_concat(controlcard1)
305 read(controlcard1,*) (remd_m(i),i=1,nrep)
306 if(me.eq.king.or..not.out1file) then
307 write (iout,*)'mlist',(remd_m(i),i=1,nrep)
310 iremd_m_total=iremd_m_total+remd_m(i)
313 write (iout,*) 'Total number of replicas ',
314 & iremd_m_total*hremd
316 write (iout,*) 'Total number of replicas ',iremd_m_total
320 if(me.eq.king.or..not.out1file)
321 & write (iout,'(/30(1h=),a,29(1h=)/)') " End of REMD run setup "
324 c--------------------------------------------------------------------------
325 subroutine read_MDpar
329 implicit real*8 (a-h,o-z)
331 include 'COMMON.IOUNITS'
332 include 'COMMON.TIME1'
335 include 'COMMON.LANGEVIN'
337 include 'COMMON.LANGEVIN.lang0'
339 include 'COMMON.INTERACT'
340 include 'COMMON.NAMES'
342 include 'COMMON.SETUP'
343 include 'COMMON.CONTROL'
344 include 'COMMON.SPLITELE'
346 character*320 controlcard
348 call card_concat(controlcard)
349 call readi(controlcard,"NSTEP",n_timestep,1000000)
350 call readi(controlcard,"NTWE",ntwe,100)
351 call readi(controlcard,"NTWX",ntwx,1000)
352 call reada(controlcard,"DT",d_time,1.0d-1)
353 call reada(controlcard,"DVMAX",dvmax,2.0d1)
354 call reada(controlcard,"DAMAX",damax,1.0d1)
355 call reada(controlcard,"EDRIFTMAX",edriftmax,1.0d+1)
356 call readi(controlcard,"LANG",lang,0)
357 RESPA = index(controlcard,"RESPA") .gt. 0
358 call readi(controlcard,"NTIME_SPLIT",ntime_split,1)
359 ntime_split0=ntime_split
360 call readi(controlcard,"MAXTIME_SPLIT",maxtime_split,64)
361 ntime_split0=ntime_split
362 call reada(controlcard,"R_CUT",r_cut,2.0d0)
363 call reada(controlcard,"LAMBDA",rlamb,0.3d0)
364 rest = index(controlcard,"REST").gt.0
365 tbf = index(controlcard,"TBF").gt.0
366 call readi(controlcard,"HMC",hmc,0)
367 tnp = index(controlcard,"NOSEPOINCARE99").gt.0
368 tnp1 = index(controlcard,"NOSEPOINCARE01").gt.0
369 tnh = index(controlcard,"NOSEHOOVER96").gt.0
370 if (RESPA.and.tnh)then
371 xiresp = index(controlcard,"XIRESP").gt.0
373 call reada(controlcard,"Q_NP",Q_np,0.1d0)
374 usampl = index(controlcard,"USAMPL").gt.0
376 mdpdb = index(controlcard,"MDPDB").gt.0
377 call reada(controlcard,"T_BATH",t_bath,300.0d0)
378 call reada(controlcard,"TAU_BATH",tau_bath,1.0d-1)
379 call reada(controlcard,"EQ_TIME",eq_time,1.0d+4)
380 call readi(controlcard,"RESET_MOMENT",count_reset_moment,1000)
381 if (count_reset_moment.eq.0) count_reset_moment=1000000000
382 call readi(controlcard,"RESET_VEL",count_reset_vel,1000)
383 reset_moment=lang.eq.0 .and. tbf .and. count_reset_moment.gt.0
384 reset_vel=lang.eq.0 .and. tbf .and. count_reset_vel.gt.0
385 if (count_reset_vel.eq.0) count_reset_vel=1000000000
386 large = index(controlcard,"LARGE").gt.0
387 print_compon = index(controlcard,"PRINT_COMPON").gt.0
388 rattle = index(controlcard,"RATTLE").gt.0
389 c if performing umbrella sampling, fragments constrained are read from the fragment file
395 if(me.eq.king.or..not.out1file) then
397 write (iout,'(27(1h=),a26,27(1h=))') " Parameters of the MD run "
399 write (iout,'(a)') "The units are:"
400 write (iout,'(a)') "positions: angstrom, time: 48.9 fs"
401 write (iout,'(2a)') "velocity: angstrom/(48.9 fs),",
402 & " acceleration: angstrom/(48.9 fs)**2"
403 write (iout,'(a)') "energy: kcal/mol, temperature: K"
405 write (iout,'(a60,i10)') "Number of time steps:",n_timestep
406 write (iout,'(a60,f10.5,a)')
407 & "Initial time step of numerical integration:",d_time,
409 write (iout,'(60x,f10.5,a)') d_time*48.9," fs"
411 write (iout,'(2a,i4,a)')
412 & "A-MTS algorithm used; initial time step for fast-varying",
413 & " short-range forces split into",ntime_split," steps."
414 write (iout,'(a,f5.2,a,f5.2)') "Short-range force cutoff",
415 & r_cut," lambda",rlamb
417 write (iout,'(2a,f10.5)')
418 & "Maximum acceleration threshold to reduce the time step",
419 & "/increase split number:",damax
420 write (iout,'(2a,f10.5)')
421 & "Maximum predicted energy drift to reduce the timestep",
422 & "/increase split number:",edriftmax
423 write (iout,'(a60,f10.5)')
424 & "Maximum velocity threshold to reduce velocities:",dvmax
425 write (iout,'(a60,i10)') "Frequency of property output:",ntwe
426 write (iout,'(a60,i10)') "Frequency of coordinate output:",ntwx
427 if (rattle) write (iout,'(a60)')
428 & "Rattle algorithm used to constrain the virtual bonds"
432 call reada(controlcard,"ETAWAT",etawat,0.8904d0)
433 call reada(controlcard,"RWAT",rwat,1.4d0)
434 call reada(controlcard,"SCAL_FRIC",scal_fric,2.0d-2)
435 surfarea=index(controlcard,"SURFAREA").gt.0
436 call readi(controlcard,"RESET_FRICMAT",reset_fricmat,1000)
437 if(me.eq.king.or..not.out1file)then
438 write (iout,'(/a,$)') "Langevin dynamics calculation"
441 & " with direct integration of Langevin equations"
442 else if (lang.eq.2) then
443 write (iout,'(a/)') " with TINKER stochasic MD integrator"
444 else if (lang.eq.3) then
445 write (iout,'(a/)') " with Ciccotti's stochasic MD integrator"
446 else if (lang.eq.4) then
447 write (iout,'(a/)') " in overdamped mode"
449 write (iout,'(//a,i5)')
450 & "=========== ERROR: Unknown Langevin dynamics mode:",lang
453 write (iout,'(a60,f10.5)') "Temperature:",t_bath
454 write (iout,'(a60,f10.5)') "Viscosity of the solvent:",etawat
455 write (iout,'(a60,f10.5)') "Radius of solvent molecule:",rwat
456 write (iout,'(a60,f10.5)')
457 & "Scaling factor of the friction forces:",scal_fric
458 if (surfarea) write (iout,'(2a,i10,a)')
459 & "Friction coefficients will be scaled by solvent-accessible",
460 & " surface area every",reset_fricmat," steps."
462 c Calculate friction coefficients and bounds of stochastic forces
463 eta=6*pi*cPoise*etawat
464 if(me.eq.king.or..not.out1file)
465 & write(iout,'(a60,f10.5)')"Eta of the solvent in natural units:"
467 gamp=scal_fric*(pstok+rwat)*eta
468 stdfp=dsqrt(2*Rb*t_bath/d_time)
470 gamsc(i)=scal_fric*(restok(i)+rwat)*eta
471 stdfsc(i)=dsqrt(2*Rb*t_bath/d_time)
473 if(me.eq.king.or..not.out1file)then
474 write (iout,'(/2a/)')
475 & "Radii of site types and friction coefficients and std's of",
476 & " stochastic forces of fully exposed sites"
477 write (iout,'(a5,f5.2,2f10.5)')'p',pstok,gamp,stdfp*dsqrt(gamp)
479 write (iout,'(a5,f5.2,2f10.5)') restyp(i),restok(i),
480 & gamsc(i),stdfsc(i)*dsqrt(gamsc(i))
484 if(me.eq.king.or..not.out1file)then
485 write (iout,'(a)') "Berendsen bath calculation"
486 write (iout,'(a60,f10.5)') "Temperature:",t_bath
487 write (iout,'(a60,f10.5)') "Coupling constant (tau):",tau_bath
489 & write (iout,'(a,i10,a)') "Momenta will be reset at zero every",
490 & count_reset_moment," steps"
492 & write (iout,'(a,i10,a)')
493 & "Velocities will be reset at random every",count_reset_vel,
496 else if (tnp .or. tnp1 .or. tnh) then
497 if (tnp .or. tnp1) then
498 write (iout,'(a)') "Nose-Poincare bath calculation"
499 if (tnp) write (iout,'(a)')
500 & "J.Comput.Phys. 151 114 (1999) S.D.Bond B.J.Leimkuhler B.B.Laird"
501 if (tnp1) write (iout,'(a)') "JPSJ 70 75 (2001) S. Nose"
503 write (iout,'(a)') "Nose-Hoover bath calculation"
504 write (iout,'(a)') "Mol.Phys. 87 1117 (1996) Martyna et al."
514 WDTI(i) = 1.0*d_time/nresn
521 write (iout,'(a)') "NVT-XI-RESPA algorithm"
523 write (iout,'(a)') "NVT-XO-RESPA algorithm"
526 WDTIi(i) = 1.0*d_time/nresn/ntime_split
534 write (iout,'(a60,f10.5)') "Temperature:",t_bath
535 write (iout,'(a60,f10.5)') "Q =",Q_np
537 & write (iout,'(a,i10,a)') "Momenta will be reset at zero every",
538 & count_reset_moment," steps"
540 & write (iout,'(a,i10,a)')
541 & "Velocities will be reset at random every",count_reset_vel,
544 else if (hmc.gt.0) then
545 write (iout,'(a)') "Hybrid Monte Carlo calculation"
546 write (iout,'(a60,f10.5)') "Temperature:",t_bath
547 write (iout,'(a60,i10)')
548 & "Number of MD steps between Metropolis tests:",hmc
551 if(me.eq.king.or..not.out1file)
552 & write (iout,'(a31)') "Microcanonical mode calculation"
554 if(me.eq.king.or..not.out1file)then
555 if (rest) write (iout,'(/a/)') "===== Calculation restarted ===="
557 write(iout,*) "MD running with constraints."
558 write(iout,*) "Equilibration time ", eq_time, " mtus."
559 write(iout,*) "Constraining ", nfrag," fragments."
560 write(iout,*) "Length of each fragment, weight and q0:"
562 write (iout,*) "Set of restraints #",iset
564 write(iout,'(2i5,f8.1,f7.4)') ifrag(1,i,iset),
565 & ifrag(2,i,iset),wfrag(i,iset),qinfrag(i,iset)
567 write(iout,*) "constraints between ", npair, "fragments."
568 write(iout,*) "constraint pairs, weights and q0:"
570 write(iout,'(2i5,f8.1,f7.4)') ipair(1,i,iset),
571 & ipair(2,i,iset),wpair(i,iset),qinpair(i,iset)
573 write(iout,*) "angle constraints within ", nfrag_back,
574 & "backbone fragments."
575 write(iout,*) "fragment, weights:"
577 write(iout,'(2i5,3f8.1)') ifrag_back(1,i,iset),
578 & ifrag_back(2,i,iset),wfrag_back(1,i,iset),
579 & wfrag_back(2,i,iset),wfrag_back(3,i,iset)
582 iset=mod(kolor,nset)+1
585 if(me.eq.king.or..not.out1file)
586 & write (iout,'(/30(1h=),a,29(1h=)/)') " End of MD run setup "
589 c------------------------------------------------------------------------------
592 C Read molecular data.
594 implicit real*8 (a-h,o-z)
600 include 'COMMON.IOUNITS'
603 include 'COMMON.INTERACT'
604 include 'COMMON.LOCAL'
605 include 'COMMON.NAMES'
606 include 'COMMON.CHAIN'
607 include 'COMMON.FFIELD'
608 include 'COMMON.SBRIDGE'
609 include 'COMMON.HEADER'
610 include 'COMMON.CONTROL'
611 include 'COMMON.DBASE'
612 include 'COMMON.THREAD'
613 include 'COMMON.CONTACTS'
614 include 'COMMON.TORCNSTR'
615 include 'COMMON.TIME1'
616 include 'COMMON.BOUNDS'
618 include 'COMMON.REMD'
619 include 'COMMON.SETUP'
620 character*4 sequence(maxres)
622 double precision x(maxvar)
623 character*256 pdbfile
624 character*320 weightcard
625 character*80 weightcard_t,ucase
626 dimension itype_pdb(maxres)
627 common /pizda/ itype_pdb
628 logical seq_comp,fail
629 double precision energia(0:n_ene)
635 C Read weights of the subsequent energy terms.
648 if(me.eq.king.or..not.out1file) then
649 write (iout,*) 'Reading ',hremd,' sets of weights for HREMD'
650 write (iout,*) 'Current weights for processor ',
651 & me,' set ',i2set(me)
655 call card_concat(weightcard)
656 call reada(weightcard,'WLONG',wlong,1.0D0)
657 call reada(weightcard,'WSC',wsc,wlong)
658 call reada(weightcard,'WSCP',wscp,wlong)
659 call reada(weightcard,'WELEC',welec,1.0D0)
660 call reada(weightcard,'WVDWPP',wvdwpp,welec)
661 call reada(weightcard,'WEL_LOC',wel_loc,1.0D0)
662 call reada(weightcard,'WCORR4',wcorr4,0.0D0)
663 call reada(weightcard,'WCORR5',wcorr5,0.0D0)
664 call reada(weightcard,'WCORR6',wcorr6,0.0D0)
665 call reada(weightcard,'WTURN3',wturn3,1.0D0)
666 call reada(weightcard,'WTURN4',wturn4,1.0D0)
667 call reada(weightcard,'WTURN6',wturn6,1.0D0)
668 call reada(weightcard,'WSCCOR',wsccor,1.0D0)
669 call reada(weightcard,'WSTRAIN',wstrain,1.0D0)
670 call reada(weightcard,'WBOND',wbond,1.0D0)
671 call reada(weightcard,'WTOR',wtor,1.0D0)
672 call reada(weightcard,'WTORD',wtor_d,1.0D0)
673 call reada(weightcard,'WANG',wang,1.0D0)
674 call reada(weightcard,'WSCLOC',wscloc,1.0D0)
675 call reada(weightcard,'SCAL14',scal14,0.4D0)
676 call reada(weightcard,'SCALSCP',scalscp,1.0d0)
677 call reada(weightcard,'CUTOFF',cutoff_corr,7.0d0)
678 call reada(weightcard,'DELT_CORR',delt_corr,0.5d0)
679 call reada(weightcard,'TEMP0',temp0,300.0d0)
680 if (index(weightcard,'SOFT').gt.0) ipot=6
681 C 12/1/95 Added weight for the multi-body term WCORR
682 call reada(weightcard,'WCORRH',wcorr,1.0D0)
683 if (wcorr4.gt.0.0d0) wcorr=wcorr4
691 hweights(i,7)=wel_loc
694 hweights(i,10)=wturn6
696 hweights(i,12)=wscloc
698 hweights(i,14)=wtor_d
699 hweights(i,15)=wstrain
700 hweights(i,16)=wvdwpp
702 hweights(i,18)=scal14
703 hweights(i,21)=wsccor
708 weights(i)=hweights(i2set(me),i)
732 call card_concat(weightcard)
733 call reada(weightcard,'WLONG',wlong,1.0D0)
734 call reada(weightcard,'WSC',wsc,wlong)
735 call reada(weightcard,'WSCP',wscp,wlong)
736 call reada(weightcard,'WELEC',welec,1.0D0)
737 call reada(weightcard,'WVDWPP',wvdwpp,welec)
738 call reada(weightcard,'WEL_LOC',wel_loc,1.0D0)
739 call reada(weightcard,'WCORR4',wcorr4,0.0D0)
740 call reada(weightcard,'WCORR5',wcorr5,0.0D0)
741 call reada(weightcard,'WCORR6',wcorr6,0.0D0)
742 call reada(weightcard,'WTURN3',wturn3,1.0D0)
743 call reada(weightcard,'WTURN4',wturn4,1.0D0)
744 call reada(weightcard,'WTURN6',wturn6,1.0D0)
745 call reada(weightcard,'WSCCOR',wsccor,1.0D0)
746 call reada(weightcard,'WSTRAIN',wstrain,1.0D0)
747 call reada(weightcard,'WBOND',wbond,1.0D0)
748 call reada(weightcard,'WTOR',wtor,1.0D0)
749 call reada(weightcard,'WTORD',wtor_d,1.0D0)
750 call reada(weightcard,'WANG',wang,1.0D0)
751 call reada(weightcard,'WSCLOC',wscloc,1.0D0)
752 call reada(weightcard,'SCAL14',scal14,0.4D0)
753 call reada(weightcard,'SCALSCP',scalscp,1.0d0)
754 call reada(weightcard,'CUTOFF',cutoff_corr,7.0d0)
755 call reada(weightcard,'DELT_CORR',delt_corr,0.5d0)
756 call reada(weightcard,'TEMP0',temp0,300.0d0)
757 if (index(weightcard,'SOFT').gt.0) ipot=6
758 C 12/1/95 Added weight for the multi-body term WCORR
759 call reada(weightcard,'WCORRH',wcorr,1.0D0)
760 if (wcorr4.gt.0.0d0) wcorr=wcorr4
782 if(me.eq.king.or..not.out1file)
783 & write (iout,10) wsc,wscp,welec,wvdwpp,wbond,wang,wscloc,wtor,
784 & wtor_d,wstrain,wel_loc,wcorr,wcorr5,wcorr6,wsccor,wturn3,
786 10 format (/'Energy-term weights (unscaled):'//
787 & 'WSCC= ',f10.6,' (SC-SC)'/
788 & 'WSCP= ',f10.6,' (SC-p)'/
789 & 'WELEC= ',f10.6,' (p-p electr)'/
790 & 'WVDWPP= ',f10.6,' (p-p VDW)'/
791 & 'WBOND= ',f10.6,' (stretching)'/
792 & 'WANG= ',f10.6,' (bending)'/
793 & 'WSCLOC= ',f10.6,' (SC local)'/
794 & 'WTOR= ',f10.6,' (torsional)'/
795 & 'WTORD= ',f10.6,' (double torsional)'/
796 & 'WSTRAIN=',f10.6,' (SS bridges & dist. cnstr.)'/
797 & 'WEL_LOC=',f10.6,' (multi-body 3-rd order)'/
798 & 'WCORR4= ',f10.6,' (multi-body 4th order)'/
799 & 'WCORR5= ',f10.6,' (multi-body 5th order)'/
800 & 'WCORR6= ',f10.6,' (multi-body 6th order)'/
801 & 'WSCCOR= ',f10.6,' (back-scloc correlation)'/
802 & 'WTURN3= ',f10.6,' (turns, 3rd order)'/
803 & 'WTURN4= ',f10.6,' (turns, 4th order)'/
804 & 'WTURN6= ',f10.6,' (turns, 6th order)')
805 if(me.eq.king.or..not.out1file)then
806 if (wcorr4.gt.0.0d0) then
807 write (iout,'(/2a/)') 'Local-electrostatic type correlation ',
808 & 'between contact pairs of peptide groups'
809 write (iout,'(2(a,f5.3/))')
810 & 'Cutoff on 4-6th order correlation terms: ',cutoff_corr,
811 & 'Range of quenching the correlation terms:',2*delt_corr
812 else if (wcorr.gt.0.0d0) then
813 write (iout,'(/2a/)') 'Hydrogen-bonding correlation ',
814 & 'between contact pairs of peptide groups'
816 write (iout,'(a,f8.3)')
817 & 'Scaling factor of 1,4 SC-p interactions:',scal14
818 write (iout,'(a,f8.3)')
819 & 'General scaling factor of SC-p interactions:',scalscp
821 r0_corr=cutoff_corr-delt_corr
823 aad(i,1)=scalscp*aad(i,1)
824 aad(i,2)=scalscp*aad(i,2)
825 bad(i,1)=scalscp*bad(i,1)
826 bad(i,2)=scalscp*bad(i,2)
828 call rescale_weights(t_bath)
829 if(me.eq.king.or..not.out1file)
830 & write (iout,22) wsc,wscp,welec,wvdwpp,wbond,wang,wscloc,wtor,
831 & wtor_d,wstrain,wel_loc,wcorr,wcorr5,wcorr6,wsccor,wturn3,
833 22 format (/'Energy-term weights (scaled):'//
834 & 'WSCC= ',f10.6,' (SC-SC)'/
835 & 'WSCP= ',f10.6,' (SC-p)'/
836 & 'WELEC= ',f10.6,' (p-p electr)'/
837 & 'WVDWPP= ',f10.6,' (p-p VDW)'/
838 & 'WBOND= ',f10.6,' (stretching)'/
839 & 'WANG= ',f10.6,' (bending)'/
840 & 'WSCLOC= ',f10.6,' (SC local)'/
841 & 'WTOR= ',f10.6,' (torsional)'/
842 & 'WTORD= ',f10.6,' (double torsional)'/
843 & 'WSTRAIN=',f10.6,' (SS bridges & dist. cnstr.)'/
844 & 'WEL_LOC=',f10.6,' (multi-body 3-rd order)'/
845 & 'WCORR4= ',f10.6,' (multi-body 4th order)'/
846 & 'WCORR5= ',f10.6,' (multi-body 5th order)'/
847 & 'WCORR6= ',f10.6,' (multi-body 6th order)'/
848 & 'WSCCOR= ',f10.6,' (back-scloc correlatkion)'/
849 & 'WTURN3= ',f10.6,' (turns, 3rd order)'/
850 & 'WTURN4= ',f10.6,' (turns, 4th order)'/
851 & 'WTURN6= ',f10.6,' (turns, 6th order)')
852 if(me.eq.king.or..not.out1file)
853 & write (iout,*) "Reference temperature for weights calculation:",
855 call reada(weightcard,"D0CM",d0cm,3.78d0)
856 call reada(weightcard,"AKCM",akcm,15.1d0)
857 call reada(weightcard,"AKTH",akth,11.0d0)
858 call reada(weightcard,"AKCT",akct,12.0d0)
859 call reada(weightcard,"V1SS",v1ss,-1.08d0)
860 call reada(weightcard,"V2SS",v2ss,7.61d0)
861 call reada(weightcard,"V3SS",v3ss,13.7d0)
862 call reada(weightcard,"EBR",ebr,-5.50D0)
863 if(me.eq.king.or..not.out1file) then
864 write (iout,*) "Parameters of the SS-bond potential:"
865 write (iout,*) "D0CM",d0cm," AKCM",akcm," AKTH",akth,
867 write (iout,*) "V1SS",v1ss," V2SS",v2ss," V3SS",v3ss
868 write (iout,*) "EBR",ebr
869 print *,'indpdb=',indpdb,' pdbref=',pdbref
871 if (indpdb.gt.0 .or. pdbref) then
872 read(inp,'(a)') pdbfile
873 if(me.eq.king.or..not.out1file)
874 & write (iout,'(2a)') 'PDB data will be read from file ',
875 & pdbfile(:ilen(pdbfile))
876 open(ipdbin,file=pdbfile,status='old',err=33)
878 33 write (iout,'(a)') 'Error opening PDB file.'
881 c print *,'Begin reading pdb data'
883 c print *,'Finished reading pdb data'
884 if(me.eq.king.or..not.out1file)
885 & write (iout,'(a,i3,a,i3)')'nsup=',nsup,
886 & ' nstart_sup=',nstart_sup
888 itype_pdb(i)=itype(i)
892 nct=nstart_sup+nsup-1
893 call contact(.false.,ncont_ref,icont_ref,co)
896 if(me.eq.king.or..not.out1file)
897 & write(iout,*)'Adding sidechains'
904 do while (fail.and.nsi.le.maxsi)
905 call gen_side(iti,theta(i+1),alph(i),omeg(i),fail)
908 if(fail) write(iout,*)'Adding sidechain failed for res ',
909 & i,' after ',nsi,' trials'
914 if (indpdb.eq.0) then
915 C Read sequence if not taken from the pdb file.
917 c print *,'nres=',nres
918 if (iscode.gt.0) then
919 read (inp,'(80a1)') (sequence(i)(1:1),i=1,nres)
921 read (inp,'(20(1x,a3))') (sequence(i),i=1,nres)
923 C Convert sequence to numeric code
925 itype(i)=rescode(i,sequence(i),iscode)
927 C Assign initial virtual bond lengths
933 vbld(i+nres)=dsc(itype(i))
934 vbld_inv(i+nres)=dsc_inv(itype(i))
935 c write (iout,*) "i",i," itype",itype(i),
936 c & " dsc",dsc(itype(i))," vbld",vbld(i),vbld(i+nres)
940 c print '(20i4)',(itype(i),i=1,nres)
943 if (itype(i).eq.21 .or. itype(i+1).eq.21) then
945 if (itype(i).eq.21) then
949 else if (itype(i+1).ne.20) then
951 else if (itype(i).ne.20) then
958 if(me.eq.king.or..not.out1file)then
959 write (iout,*) "ITEL"
961 write (iout,*) i,itype(i),itel(i)
963 print *,'Call Read_Bridge.'
966 C 8/13/98 Set limits to generating the dihedral angles
971 read (inp,*) ndih_constr
972 if (ndih_constr.gt.0) then
974 read (inp,*) (idih_constr(i),phi0(i),drange(i),i=1,ndih_constr)
975 if(me.eq.king.or..not.out1file)then
977 & 'There are',ndih_constr,' constraints on phi angles.'
979 write (iout,'(i5,2f8.3)') idih_constr(i),phi0(i),drange(i)
983 phi0(i)=deg2rad*phi0(i)
984 drange(i)=deg2rad*drange(i)
986 if(me.eq.king.or..not.out1file)
987 & write (iout,*) 'FTORS',ftors
990 phibound(1,ii) = phi0(i)-drange(i)
991 phibound(2,ii) = phi0(i)+drange(i)
998 write (iout,'(a)') 'Boundaries in phi angle sampling:'
1000 write (iout,'(a3,i5,2f10.1)')
1001 & restyp(itype(i)),i,phibound(1,i)*rad2deg,phibound(2,i)*rad2deg
1007 cd print *,'NNT=',NNT,' NCT=',NCT
1008 if (itype(1).eq.21) nnt=2
1009 if (itype(nres).eq.21) nct=nct-1
1011 if(me.eq.king.or..not.out1file)
1012 & write (iout,'(a,i3)') 'nsup=',nsup
1014 if (nsup.le.(nct-nnt+1)) then
1015 do i=0,nct-nnt+1-nsup
1016 if (seq_comp(itype(nnt+i),itype_pdb(nstart_sup),nsup)) then
1022 & 'Error - sequences to be superposed do not match.'
1025 do i=0,nsup-(nct-nnt+1)
1026 if (seq_comp(itype(nnt),itype_pdb(nstart_sup+i),nct-nnt+1))
1028 nstart_sup=nstart_sup+i
1034 & 'Error - sequences to be superposed do not match.'
1037 if (nsup.eq.0) nsup=nct-nnt
1038 if (nstart_sup.eq.0) nstart_sup=nnt
1039 if (nstart_seq.eq.0) nstart_seq=nnt
1040 if(me.eq.king.or..not.out1file)
1041 & write (iout,*) 'nsup=',nsup,' nstart_sup=',nstart_sup,
1042 & ' nstart_seq=',nstart_seq
1044 c--- Zscore rms -------
1045 if (nz_start.eq.0) nz_start=nnt
1046 if (nz_end.eq.0 .and. nsup.gt.0) then
1048 else if (nz_end.eq.0) then
1051 if(me.eq.king.or..not.out1file)then
1052 write (iout,*) 'NZ_START=',nz_start,' NZ_END=',nz_end
1053 write (iout,*) 'IZ_SC=',iz_sc
1055 c----------------------
1058 if (.not.pdbref) then
1059 call read_angles(inp,*38)
1061 38 write (iout,'(a)') 'Error reading reference structure.'
1063 call MPI_Finalize(MPI_COMM_WORLD,IERROR)
1064 stop 'Error reading reference structure'
1068 czscore call geom_to_var(nvar,coord_exp_zs(1,1))
1077 call contact(.true.,ncont_ref,icont_ref,co)
1079 c write (iout,*) "constr_dist",constr_dist,nstart_sup,nsup
1081 if (constr_dist.gt.0) call read_dist_constr
1082 c write (iout,*) "After read_dist_constr nhpb",nhpb
1084 if(me.eq.king.or..not.out1file)
1085 & write (iout,*) 'Contact order:',co
1087 if(me.eq.king.or..not.out1file)
1088 & write (2,*) 'Shifting contacts:',nstart_seq,nstart_sup
1091 icont_ref(j,i)=icont_ref(j,i)+nstart_seq-nstart_sup
1093 if(me.eq.king.or..not.out1file)
1094 & write (2,*) i,' ',restyp(itype(icont_ref(1,i))),' ',
1095 & icont_ref(1,i),' ',
1096 & restyp(itype(icont_ref(2,i))),' ',icont_ref(2,i)
1100 if (indpdb.eq.0 .and. modecalc.ne.2 .and. modecalc.ne.4
1101 & .and. modecalc.ne.8 .and. modecalc.ne.9 .and.
1102 & modecalc.ne.10) then
1103 C If input structure hasn't been supplied from the PDB file read or generate
1105 if (iranconf.eq.0 .and. .not. extconf) then
1106 if(me.eq.king.or..not.out1file .and.fg_rank.eq.0)
1107 & write (iout,'(a)') 'Initial geometry will be read in.'
1109 read(inp,'(8f10.5)',end=36,err=36)
1110 & ((c(l,k),l=1,3),k=1,nres),
1111 & ((c(l,k+nres),l=1,3),k=nnt,nct)
1112 call int_from_cart1(.false.)
1115 dc(j,i)=c(j,i+1)-c(j,i)
1116 dc_norm(j,i)=dc_norm(j,i)*vbld_inv(i+1)
1120 if (itype(i).ne.10) then
1122 dc(j,i+nres)=c(j,i+nres)-c(j,i)
1123 dc_norm(j,i+nres)=dc_norm(j,i+nres)*vbld_inv(i+nres)
1129 call read_angles(inp,*36)
1132 36 write (iout,'(a)') 'Error reading angle file.'
1134 call mpi_finalize( MPI_COMM_WORLD,IERR )
1136 stop 'Error reading angle file.'
1138 else if (extconf) then
1139 if(me.eq.king.or..not.out1file .and. fg_rank.eq.0)
1140 & write (iout,'(a)') 'Extended chain initial geometry.'
1142 theta(i)=90d0*deg2rad
1145 phi(i)=180d0*deg2rad
1148 alph(i)=110d0*deg2rad
1151 omeg(i)=-120d0*deg2rad
1154 if(me.eq.king.or..not.out1file)
1155 & write (iout,'(a)') 'Random-generated initial geometry.'
1159 if (me.eq.king .or. fg_rank.eq.0 .and. (
1160 & modecalc.eq.12 .or. modecalc.eq.14) ) then
1164 call gen_rand_conf(itmp,*30)
1166 30 write (iout,*) 'Failed to generate random conformation',
1167 & ', itrial=',itrial
1168 write (*,*) 'Processor:',me,
1169 & ' Failed to generate random conformation',
1179 write (iout,'(a,i3,a)') 'Processor:',me,
1180 & ' error in generating random conformation.'
1181 write (*,'(a,i3,a)') 'Processor:',me,
1182 & ' error in generating random conformation.'
1185 call MPI_Abort(mpi_comm_world,error_msg,ierrcode)
1192 elseif (modecalc.eq.4) then
1193 read (inp,'(a)') intinname
1194 open (intin,file=intinname,status='old',err=333)
1195 if (me.eq.king .or. .not.out1file.and.fg_rank.eq.0)
1196 & write (iout,'(a)') 'intinname',intinname
1197 write (*,'(a)') 'Processor',myrank,' intinname',intinname
1199 333 write (iout,'(2a)') 'Error opening angle file ',intinname
1201 call MPI_Finalize(MPI_COMM_WORLD,IERR)
1203 stop 'Error opening angle file.'
1207 C Generate distance constraints, if the PDB structure is to be regularized.
1208 if (nthread.gt.0) then
1209 call read_threadbase
1212 if (me.eq.king .or. .not. out1file)
1214 if (ns.gt.0 .and. (me.eq.king .or. .not.out1file) ) then
1215 write (iout,'(/a,i3,a)')
1216 & 'The chain contains',ns,' disulfide-bridging cysteines.'
1217 write (iout,'(20i4)') (iss(i),i=1,ns)
1218 write (iout,'(/a/)') 'Pre-formed links are:'
1224 if (me.eq.king.or..not.out1file)
1225 & write (iout,'(2a,i3,3a,i3,a,3f10.3)')
1226 & restyp(it1),'(',i1,') -- ',restyp(it2),'(',i2,')',dhpb(i),
1231 if (i2ndstr.gt.0) call secstrp2dihc
1232 c call geom_to_var(nvar,x)
1233 c call etotal(energia(0))
1234 c call enerprint(energia(0))
1235 c call briefout(0,etot)
1237 cd write (iout,'(2(a,i3))') 'NNT',NNT,' NCT',NCT
1238 cd write (iout,'(a)') 'Variable list:'
1239 cd write (iout,'(i4,f10.5)') (i,rad2deg*x(i),i=1,nvar)
1241 if (me.eq.king .or. (fg_rank.eq.0 .and. .not.out1file))
1242 & write (iout,'(//80(1h*)/20x,a,i4,a/80(1h*)//)')
1243 & 'Processor',myrank,': end reading molecular data.'
1247 c--------------------------------------------------------------------------
1248 logical function seq_comp(itypea,itypeb,length)
1250 integer length,itypea(length),itypeb(length)
1253 if (itypea(i).ne.itypeb(i)) then
1261 c-----------------------------------------------------------------------------
1262 subroutine read_bridge
1263 C Read information about disulfide bridges.
1264 implicit real*8 (a-h,o-z)
1265 include 'DIMENSIONS'
1269 include 'COMMON.IOUNITS'
1270 include 'COMMON.GEO'
1271 include 'COMMON.VAR'
1272 include 'COMMON.INTERACT'
1273 include 'COMMON.LOCAL'
1274 include 'COMMON.NAMES'
1275 include 'COMMON.CHAIN'
1276 include 'COMMON.FFIELD'
1277 include 'COMMON.SBRIDGE'
1278 include 'COMMON.HEADER'
1279 include 'COMMON.CONTROL'
1280 include 'COMMON.DBASE'
1281 include 'COMMON.THREAD'
1282 include 'COMMON.TIME1'
1283 include 'COMMON.SETUP'
1284 C Read bridging residues.
1285 read (inp,*) ns,(iss(i),i=1,ns)
1287 if(me.eq.king.or..not.out1file)
1288 & write (iout,*) 'ns=',ns,' iss:',(iss(i),i=1,ns)
1289 C Check whether the specified bridging residues are cystines.
1291 if (itype(iss(i)).ne.1) then
1292 if (me.eq.king.or..not.out1file) write (iout,'(2a,i3,a)')
1293 & 'Do you REALLY think that the residue ',restyp(iss(i)),i,
1294 & ' can form a disulfide bridge?!!!'
1295 write (*,'(2a,i3,a)')
1296 & 'Do you REALLY think that the residue ',restyp(iss(i)),i,
1297 & ' can form a disulfide bridge?!!!'
1299 call MPI_Finalize(MPI_COMM_WORLD,ierror)
1304 C Read preformed bridges.
1306 read (inp,*) nss,(ihpb(i),jhpb(i),i=1,nss)
1307 write (iout,*) 'nss=',nss,' ihpb,jhpb: ',(ihpb(i),jhpb(i),i=1,nss)
1310 C Check if the residues involved in bridges are in the specified list of
1311 C bridging residues.
1314 if (ihpb(i).eq.ihpb(j).or.ihpb(i).eq.jhpb(j)
1315 & .or.jhpb(i).eq.ihpb(j).or.jhpb(i).eq.jhpb(j)) then
1316 write (iout,'(a,i3,a)') 'Disulfide pair',i,
1317 & ' contains residues present in other pairs.'
1318 write (*,'(a,i3,a)') 'Disulfide pair',i,
1319 & ' contains residues present in other pairs.'
1321 call MPI_Finalize(MPI_COMM_WORLD,ierror)
1327 if (ihpb(i).eq.iss(j)) goto 10
1329 write (iout,'(a,i3,a)') 'Pair',i,' contains unknown cystine.'
1332 if (jhpb(i).eq.iss(j)) goto 20
1334 write (iout,'(a,i3,a)') 'Pair',i,' contains unknown cystine.'
1340 ihpb(i)=ihpb(i)+nres
1341 jhpb(i)=jhpb(i)+nres
1347 c----------------------------------------------------------------------------
1348 subroutine read_x(kanal,*)
1349 implicit real*8 (a-h,o-z)
1350 include 'DIMENSIONS'
1351 include 'COMMON.GEO'
1352 include 'COMMON.VAR'
1353 include 'COMMON.CHAIN'
1354 include 'COMMON.IOUNITS'
1355 include 'COMMON.CONTROL'
1356 include 'COMMON.LOCAL'
1357 include 'COMMON.INTERACT'
1358 c Read coordinates from input
1360 read(kanal,'(8f10.5)',end=10,err=10)
1361 & ((c(l,k),l=1,3),k=1,nres),
1362 & ((c(l,k+nres),l=1,3),k=nnt,nct)
1365 c(j,2*nres)=c(j,nres)
1367 call int_from_cart1(.false.)
1370 dc(j,i)=c(j,i+1)-c(j,i)
1371 dc_norm(j,i)=dc(j,i)*vbld_inv(i+1)
1375 if (itype(i).ne.10) then
1377 dc(j,i+nres)=c(j,i+nres)-c(j,i)
1378 dc_norm(j,i+nres)=dc(j,i+nres)*vbld_inv(i+nres)
1386 c----------------------------------------------------------------------------
1387 subroutine read_threadbase
1388 implicit real*8 (a-h,o-z)
1389 include 'DIMENSIONS'
1390 include 'COMMON.IOUNITS'
1391 include 'COMMON.GEO'
1392 include 'COMMON.VAR'
1393 include 'COMMON.INTERACT'
1394 include 'COMMON.LOCAL'
1395 include 'COMMON.NAMES'
1396 include 'COMMON.CHAIN'
1397 include 'COMMON.FFIELD'
1398 include 'COMMON.SBRIDGE'
1399 include 'COMMON.HEADER'
1400 include 'COMMON.CONTROL'
1401 include 'COMMON.DBASE'
1402 include 'COMMON.THREAD'
1403 include 'COMMON.TIME1'
1404 C Read pattern database for threading.
1405 read (icbase,*) nseq
1407 read (icbase,'(i5,2x,a8,2i4)') nres_base(1,i),str_nam(i),
1408 & nres_base(2,i),nres_base(3,i)
1409 read (icbase,'(9f8.3)') ((cart_base(k,j,i),k=1,3),j=1,
1411 c write (iout,'(i5,2x,a8,2i4)') nres_base(1,i),str_nam(i),
1412 c & nres_base(2,i),nres_base(3,i)
1413 c write (iout,'(9f8.3)') ((cart_base(k,j,i),k=1,3),j=1,
1417 if (weidis.eq.0.0D0) weidis=0.1D0
1426 read (inp,*) nexcl,(iexam(1,i),iexam(2,i),i=1,nexcl)
1427 write (iout,'(a,i5)') 'nexcl: ',nexcl
1428 write (iout,'(2i5)') (iexam(1,i),iexam(2,i),i=1,nexcl)
1431 c------------------------------------------------------------------------------
1432 subroutine setup_var
1433 implicit real*8 (a-h,o-z)
1434 include 'DIMENSIONS'
1435 include 'COMMON.IOUNITS'
1436 include 'COMMON.GEO'
1437 include 'COMMON.VAR'
1438 include 'COMMON.INTERACT'
1439 include 'COMMON.LOCAL'
1440 include 'COMMON.NAMES'
1441 include 'COMMON.CHAIN'
1442 include 'COMMON.FFIELD'
1443 include 'COMMON.SBRIDGE'
1444 include 'COMMON.HEADER'
1445 include 'COMMON.CONTROL'
1446 include 'COMMON.DBASE'
1447 include 'COMMON.THREAD'
1448 include 'COMMON.TIME1'
1449 C Set up variable list.
1455 if (itype(i).ne.10) then
1457 ialph(i,1)=nvar+nside
1461 if (indphi.gt.0) then
1463 else if (indback.gt.0) then
1468 cd write (iout,'(3i4)') (i,ialph(i,1),ialph(i,2),i=2,nres-1)
1471 c----------------------------------------------------------------------------
1472 subroutine gen_dist_constr
1473 C Generate CA distance constraints.
1474 implicit real*8 (a-h,o-z)
1475 include 'DIMENSIONS'
1476 include 'COMMON.IOUNITS'
1477 include 'COMMON.GEO'
1478 include 'COMMON.VAR'
1479 include 'COMMON.INTERACT'
1480 include 'COMMON.LOCAL'
1481 include 'COMMON.NAMES'
1482 include 'COMMON.CHAIN'
1483 include 'COMMON.FFIELD'
1484 include 'COMMON.SBRIDGE'
1485 include 'COMMON.HEADER'
1486 include 'COMMON.CONTROL'
1487 include 'COMMON.DBASE'
1488 include 'COMMON.THREAD'
1489 include 'COMMON.TIME1'
1490 dimension itype_pdb(maxres)
1491 common /pizda/ itype_pdb
1493 cd print *,'gen_dist_constr: nnt=',nnt,' nct=',nct
1494 cd write (2,*) 'gen_dist_constr: nnt=',nnt,' nct=',nct,
1495 cd & ' nstart_sup',nstart_sup,' nstart_seq',nstart_seq,
1497 do i=nstart_sup,nstart_sup+nsup-1
1498 cd write (2,*) 'i',i,' seq ',restyp(itype(i+nstart_seq-nstart_sup)),
1499 cd & ' seq_pdb', restyp(itype_pdb(i))
1500 do j=i+2,nstart_sup+nsup-1
1502 ihpb(nhpb)=i+nstart_seq-nstart_sup
1503 jhpb(nhpb)=j+nstart_seq-nstart_sup
1505 dhpb(nhpb)=dist(i,j)
1508 cd write (iout,'(a)') 'Distance constraints:'
1513 cd if (ii.gt.nres) then
1518 cd write (iout,'(a,1x,a,i4,3x,a,1x,a,i4,2f10.3)')
1519 cd & restyp(itype(ii)),iden,ii,restyp(itype(jj)),iden,jj,
1520 cd & dhpb(i),forcon(i)
1524 c----------------------------------------------------------------------------
1526 implicit real*8 (a-h,o-z)
1527 include 'DIMENSIONS'
1528 include 'COMMON.MAP'
1529 include 'COMMON.IOUNITS'
1530 character*3 angid(4) /'THE','PHI','ALP','OME'/
1531 character*80 mapcard,ucase
1533 read (inp,'(a)') mapcard
1534 mapcard=ucase(mapcard)
1535 if (index(mapcard,'PHI').gt.0) then
1537 else if (index(mapcard,'THE').gt.0) then
1539 else if (index(mapcard,'ALP').gt.0) then
1541 else if (index(mapcard,'OME').gt.0) then
1544 write(iout,'(a)')'Error - illegal variable spec in MAP card.'
1545 stop 'Error - illegal variable spec in MAP card.'
1547 call readi (mapcard,'RES1',res1(imap),0)
1548 call readi (mapcard,'RES2',res2(imap),0)
1549 if (res1(imap).eq.0) then
1550 res1(imap)=res2(imap)
1551 else if (res2(imap).eq.0) then
1552 res2(imap)=res1(imap)
1554 if(res1(imap)*res2(imap).eq.0 .or. res1(imap).gt.res2(imap))then
1556 & 'Error - illegal definition of variable group in MAP.'
1557 stop 'Error - illegal definition of variable group in MAP.'
1559 call reada(mapcard,'FROM',ang_from(imap),0.0D0)
1560 call reada(mapcard,'TO',ang_to(imap),0.0D0)
1561 call readi(mapcard,'NSTEP',nstep(imap),0)
1562 if (ang_from(imap).eq.ang_to(imap) .or. nstep(imap).eq.0) then
1564 & 'Illegal boundary and/or step size specification in MAP.'
1565 stop 'Illegal boundary and/or step size specification in MAP.'
1570 c----------------------------------------------------------------------------
1571 csa subroutine csaread
1572 csa implicit real*8 (a-h,o-z)
1573 csa include 'DIMENSIONS'
1574 csa include 'COMMON.IOUNITS'
1575 csa include 'COMMON.GEO'
1576 csa include 'COMMON.CSA'
1577 csa include 'COMMON.BANK'
1578 csa include 'COMMON.CONTROL'
1579 csa character*80 ucase
1580 csa character*620 mcmcard
1581 csa call card_concat(mcmcard)
1583 csa call readi(mcmcard,'NCONF',nconf,50)
1584 csa call readi(mcmcard,'NADD',nadd,0)
1585 csa call readi(mcmcard,'JSTART',jstart,1)
1586 csa call readi(mcmcard,'JEND',jend,1)
1587 csa call readi(mcmcard,'NSTMAX',nstmax,500000)
1588 csa call readi(mcmcard,'N0',n0,1)
1589 csa call readi(mcmcard,'N1',n1,6)
1590 csa call readi(mcmcard,'N2',n2,4)
1591 csa call readi(mcmcard,'N3',n3,0)
1592 csa call readi(mcmcard,'N4',n4,0)
1593 csa call readi(mcmcard,'N5',n5,0)
1594 csa call readi(mcmcard,'N6',n6,10)
1595 csa call readi(mcmcard,'N7',n7,0)
1596 csa call readi(mcmcard,'N8',n8,0)
1597 csa call readi(mcmcard,'N9',n9,0)
1598 csa call readi(mcmcard,'N14',n14,0)
1599 csa call readi(mcmcard,'N15',n15,0)
1600 csa call readi(mcmcard,'N16',n16,0)
1601 csa call readi(mcmcard,'N17',n17,0)
1602 csa call readi(mcmcard,'N18',n18,0)
1604 csa vdisulf=(index(mcmcard,'DYNSS').gt.0)
1606 csa call readi(mcmcard,'NDIFF',ndiff,2)
1607 csa call reada(mcmcard,'DIFFCUT',diffcut,0.0d0)
1608 csa call readi(mcmcard,'IS1',is1,1)
1609 csa call readi(mcmcard,'IS2',is2,8)
1610 csa call readi(mcmcard,'NRAN0',nran0,4)
1611 csa call readi(mcmcard,'NRAN1',nran1,2)
1612 csa call readi(mcmcard,'IRR',irr,1)
1613 csa call readi(mcmcard,'NSEED',nseed,20)
1614 csa call readi(mcmcard,'NTOTAL',ntotal,10000)
1615 csa call reada(mcmcard,'CUT1',cut1,2.0d0)
1616 csa call reada(mcmcard,'CUT2',cut2,5.0d0)
1617 csa call reada(mcmcard,'ESTOP',estop,-3000.0d0)
1618 csa call readi(mcmcard,'ICMAX',icmax,3)
1619 csa call readi(mcmcard,'IRESTART',irestart,0)
1620 csac!bankt call readi(mcmcard,'NBANKTM',ntbankm,0)
1623 csa call reada(mcmcard,'DELE',dele,20.0d0)
1624 csa call reada(mcmcard,'DIFCUT',difcut,720.0d0)
1625 csa call readi(mcmcard,'IREF',iref,0)
1626 csa call reada(mcmcard,'RMSCUT',rmscut,4.0d0)
1627 csa call reada(mcmcard,'PNCCUT',pnccut,0.5d0)
1628 csa call readi(mcmcard,'NCONF_IN',nconf_in,0)
1629 csa call reada(mcmcard,'RDIH_BIAS',rdih_bias,0.5d0)
1630 csa write (iout,*) "NCONF_IN",nconf_in
1633 c----------------------------------------------------------------------------
1634 cfmc subroutine mcmfread
1635 cfmc implicit real*8 (a-h,o-z)
1636 cfmc include 'DIMENSIONS'
1637 cfmc include 'COMMON.MCMF'
1638 cfmc include 'COMMON.IOUNITS'
1639 cfmc include 'COMMON.GEO'
1640 cfmc character*80 ucase
1641 cfmc character*620 mcmcard
1642 cfmc call card_concat(mcmcard)
1644 cfmc call readi(mcmcard,'MAXRANT',maxrant,1000)
1645 cfmc write(iout,*)'MAXRANT=',maxrant
1646 cfmc call readi(mcmcard,'MAXFAM',maxfam,maxfam_p)
1647 cfmc write(iout,*)'MAXFAM=',maxfam
1648 cfmc call readi(mcmcard,'NNET1',nnet1,5)
1649 cfmc write(iout,*)'NNET1=',nnet1
1650 cfmc call readi(mcmcard,'NNET2',nnet2,4)
1651 cfmc write(iout,*)'NNET2=',nnet2
1652 cfmc call readi(mcmcard,'NNET3',nnet3,4)
1653 cfmc write(iout,*)'NNET3=',nnet3
1654 cfmc call readi(mcmcard,'ILASTT',ilastt,0)
1655 cfmc write(iout,*)'ILASTT=',ilastt
1656 cfmc call readi(mcmcard,'MAXSTR',maxstr,maxstr_mcmf)
1657 cfmc write(iout,*)'MAXSTR=',maxstr
1658 cfmc maxstr_f=maxstr/maxfam
1659 cfmc write(iout,*)'MAXSTR_F=',maxstr_f
1660 cfmc call readi(mcmcard,'NMCMF',nmcmf,10)
1661 cfmc write(iout,*)'NMCMF=',nmcmf
1662 cfmc call readi(mcmcard,'IFOCUS',ifocus,nmcmf)
1663 cfmc write(iout,*)'IFOCUS=',ifocus
1664 cfmc call readi(mcmcard,'NLOCMCMF',nlocmcmf,1000)
1665 cfmc write(iout,*)'NLOCMCMF=',nlocmcmf
1666 cfmc call readi(mcmcard,'INTPRT',intprt,1000)
1667 cfmc write(iout,*)'INTPRT=',intprt
1668 cfmc call readi(mcmcard,'IPRT',iprt,100)
1669 cfmc write(iout,*)'IPRT=',iprt
1670 cfmc call readi(mcmcard,'IMAXTR',imaxtr,100)
1671 cfmc write(iout,*)'IMAXTR=',imaxtr
1672 cfmc call readi(mcmcard,'MAXEVEN',maxeven,1000)
1673 cfmc write(iout,*)'MAXEVEN=',maxeven
1674 cfmc call readi(mcmcard,'MAXEVEN1',maxeven1,3)
1675 cfmc write(iout,*)'MAXEVEN1=',maxeven1
1676 cfmc call readi(mcmcard,'INIMIN',inimin,200)
1677 cfmc write(iout,*)'INIMIN=',inimin
1678 cfmc call readi(mcmcard,'NSTEPMCMF',nstepmcmf,10)
1679 cfmc write(iout,*)'NSTEPMCMF=',nstepmcmf
1680 cfmc call readi(mcmcard,'NTHREAD',nthread,5)
1681 cfmc write(iout,*)'NTHREAD=',nthread
1682 cfmc call readi(mcmcard,'MAXSTEPMCMF',maxstepmcmf,2500)
1683 cfmc write(iout,*)'MAXSTEPMCMF=',maxstepmcmf
1684 cfmc call readi(mcmcard,'MAXPERT',maxpert,9)
1685 cfmc write(iout,*)'MAXPERT=',maxpert
1686 cfmc call readi(mcmcard,'IRMSD',irmsd,1)
1687 cfmc write(iout,*)'IRMSD=',irmsd
1688 cfmc call reada(mcmcard,'DENEMIN',denemin,0.01D0)
1689 cfmc write(iout,*)'DENEMIN=',denemin
1690 cfmc call reada(mcmcard,'RCUT1S',rcut1s,3.5D0)
1691 cfmc write(iout,*)'RCUT1S=',rcut1s
1692 cfmc call reada(mcmcard,'RCUT1E',rcut1e,2.0D0)
1693 cfmc write(iout,*)'RCUT1E=',rcut1e
1694 cfmc call reada(mcmcard,'RCUT2S',rcut2s,0.5D0)
1695 cfmc write(iout,*)'RCUT2S=',rcut2s
1696 cfmc call reada(mcmcard,'RCUT2E',rcut2e,0.1D0)
1697 cfmc write(iout,*)'RCUT2E=',rcut2e
1698 cfmc call reada(mcmcard,'DPERT1',d_pert1,180.0D0)
1699 cfmc write(iout,*)'DPERT1=',d_pert1
1700 cfmc call reada(mcmcard,'DPERT1A',d_pert1a,180.0D0)
1701 cfmc write(iout,*)'DPERT1A=',d_pert1a
1702 cfmc call reada(mcmcard,'DPERT2',d_pert2,90.0D0)
1703 cfmc write(iout,*)'DPERT2=',d_pert2
1704 cfmc call reada(mcmcard,'DPERT2A',d_pert2a,45.0D0)
1705 cfmc write(iout,*)'DPERT2A=',d_pert2a
1706 cfmc call reada(mcmcard,'DPERT2B',d_pert2b,90.0D0)
1707 cfmc write(iout,*)'DPERT2B=',d_pert2b
1708 cfmc call reada(mcmcard,'DPERT2C',d_pert2c,60.0D0)
1709 cfmc write(iout,*)'DPERT2C=',d_pert2c
1710 cfmc d_pert1=deg2rad*d_pert1
1711 cfmc d_pert1a=deg2rad*d_pert1a
1712 cfmc d_pert2=deg2rad*d_pert2
1713 cfmc d_pert2a=deg2rad*d_pert2a
1714 cfmc d_pert2b=deg2rad*d_pert2b
1715 cfmc d_pert2c=deg2rad*d_pert2c
1716 cfmc call reada(mcmcard,'KT_MCMF1',kt_mcmf1,1.0D0)
1717 cfmc write(iout,*)'KT_MCMF1=',kt_mcmf1
1718 cfmc call reada(mcmcard,'KT_MCMF2',kt_mcmf2,1.0D0)
1719 cfmc write(iout,*)'KT_MCMF2=',kt_mcmf2
1720 cfmc call reada(mcmcard,'DKT_MCMF1',dkt_mcmf1,10.0D0)
1721 cfmc write(iout,*)'DKT_MCMF1=',dkt_mcmf1
1722 cfmc call reada(mcmcard,'DKT_MCMF2',dkt_mcmf2,1.0D0)
1723 cfmc write(iout,*)'DKT_MCMF2=',dkt_mcmf2
1724 cfmc call reada(mcmcard,'RCUTINI',rcutini,3.5D0)
1725 cfmc write(iout,*)'RCUTINI=',rcutini
1726 cfmc call reada(mcmcard,'GRAT',grat,0.5D0)
1727 cfmc write(iout,*)'GRAT=',grat
1728 cfmc call reada(mcmcard,'BIAS_MCMF',bias_mcmf,0.0D0)
1729 cfmc write(iout,*)'BIAS_MCMF=',bias_mcmf
1733 c----------------------------------------------------------------------------
1735 implicit real*8 (a-h,o-z)
1736 include 'DIMENSIONS'
1737 include 'COMMON.MCM'
1738 include 'COMMON.MCE'
1739 include 'COMMON.IOUNITS'
1741 character*320 mcmcard
1742 call card_concat(mcmcard)
1743 call readi(mcmcard,'MAXACC',maxacc,100)
1744 call readi(mcmcard,'MAX_MCM_IT',max_mcm_it,10000)
1745 call readi(mcmcard,'MAXTRIAL',maxtrial,100)
1746 call readi(mcmcard,'MAXTRIAL_ITER',maxtrial_iter,1000)
1747 call readi(mcmcard,'MAXREPM',maxrepm,200)
1748 call reada(mcmcard,'RANFRACT',RanFract,0.5D0)
1749 call reada(mcmcard,'POOL_FRACT',pool_fraction,0.01D0)
1750 call reada(mcmcard,'OVERLAP',overlap_cut,1.0D3)
1751 call reada(mcmcard,'E_UP',e_up,5.0D0)
1752 call reada(mcmcard,'DELTE',delte,0.1D0)
1753 call readi(mcmcard,'NSWEEP',nsweep,5)
1754 call readi(mcmcard,'NSTEPH',nsteph,0)
1755 call readi(mcmcard,'NSTEPC',nstepc,0)
1756 call reada(mcmcard,'TMIN',tmin,298.0D0)
1757 call reada(mcmcard,'TMAX',tmax,298.0D0)
1758 call readi(mcmcard,'NWINDOW',nwindow,0)
1759 call readi(mcmcard,'PRINT_MC',print_mc,0)
1760 print_stat=(index(mcmcard,'NO_PRINT_STAT').le.0)
1761 print_int=(index(mcmcard,'NO_PRINT_INT').le.0)
1762 ent_read=(index(mcmcard,'ENT_READ').gt.0)
1763 call readi(mcmcard,'SAVE_FREQ',save_frequency,1000)
1764 call readi(mcmcard,'MESSAGE_FREQ',message_frequency,1000)
1765 call readi(mcmcard,'POOL_READ_FREQ',pool_read_freq,5000)
1766 call readi(mcmcard,'POOL_SAVE_FREQ',pool_save_freq,1000)
1767 call readi(mcmcard,'PRINT_FREQ',print_freq,1000)
1768 if (nwindow.gt.0) then
1769 read (inp,*) (winstart(i),winend(i),i=1,nwindow)
1771 winlen(i)=winend(i)-winstart(i)+1
1774 if (tmax.lt.tmin) tmax=tmin
1775 if (tmax.eq.tmin) then
1779 if (nstepc.gt.0 .and. nsteph.gt.0) then
1780 tsteph=(tmax/tmin)**(1.0D0/(nsteph+0.0D0))
1781 tstepc=(tmax/tmin)**(1.0D0/(nstepc+0.0D0))
1783 C Probabilities of different move types
1784 sumpro_type(0)=0.0D0
1785 call reada(mcmcard,'MULTI_BOND',sumpro_type(1),1.0d0)
1786 call reada(mcmcard,'ONE_ANGLE' ,sumpro_type(2),2.0d0)
1787 sumpro_type(2)=sumpro_type(1)+sumpro_type(2)
1788 call reada(mcmcard,'THETA' ,sumpro_type(3),0.0d0)
1789 sumpro_type(3)=sumpro_type(2)+sumpro_type(3)
1790 call reada(mcmcard,'SIDE_CHAIN',sumpro_type(4),0.5d0)
1791 sumpro_type(4)=sumpro_type(3)+sumpro_type(4)
1793 print *,'i',i,' sumprotype',sumpro_type(i)
1794 sumpro_type(i)=sumpro_type(i)/sumpro_type(MaxMoveType)
1795 print *,'i',i,' sumprotype',sumpro_type(i)
1799 c----------------------------------------------------------------------------
1800 subroutine read_minim
1801 implicit real*8 (a-h,o-z)
1802 include 'DIMENSIONS'
1803 include 'COMMON.MINIM'
1804 include 'COMMON.IOUNITS'
1806 character*320 minimcard
1807 call card_concat(minimcard)
1808 call readi(minimcard,'MAXMIN',maxmin,2000)
1809 call readi(minimcard,'MAXFUN',maxfun,5000)
1810 call readi(minimcard,'MINMIN',minmin,maxmin)
1811 call readi(minimcard,'MINFUN',minfun,maxmin)
1812 call reada(minimcard,'TOLF',tolf,1.0D-2)
1813 call reada(minimcard,'RTOLF',rtolf,1.0D-4)
1814 write (iout,'(/80(1h*)/20x,a/80(1h*))')
1815 & 'Options in energy minimization:'
1816 write (iout,'(4(a,i5),a,1pe14.5,a,1pe14.5)')
1817 & 'MaxMin:',MaxMin,' MaxFun:',MaxFun,
1818 & 'MinMin:',MinMin,' MinFun:',MinFun,
1819 & ' TolF:',TolF,' RTolF:',RTolF
1822 c----------------------------------------------------------------------------
1823 subroutine read_angles(kanal,*)
1824 implicit real*8 (a-h,o-z)
1825 include 'DIMENSIONS'
1826 include 'COMMON.GEO'
1827 include 'COMMON.VAR'
1828 include 'COMMON.CHAIN'
1829 include 'COMMON.IOUNITS'
1830 include 'COMMON.CONTROL'
1831 c Read angles from input
1833 read (kanal,*,err=10,end=10) (theta(i),i=3,nres)
1834 read (kanal,*,err=10,end=10) (phi(i),i=4,nres)
1835 read (kanal,*,err=10,end=10) (alph(i),i=2,nres-1)
1836 read (kanal,*,err=10,end=10) (omeg(i),i=2,nres-1)
1839 c 9/7/01 avoid 180 deg valence angle
1840 if (theta(i).gt.179.99d0) theta(i)=179.99d0
1842 theta(i)=deg2rad*theta(i)
1843 phi(i)=deg2rad*phi(i)
1844 alph(i)=deg2rad*alph(i)
1845 omeg(i)=deg2rad*omeg(i)
1850 c----------------------------------------------------------------------------
1851 subroutine reada(rekord,lancuch,wartosc,default)
1853 character*(*) rekord,lancuch
1854 double precision wartosc,default
1857 iread=index(rekord,lancuch)
1858 if (iread.eq.0) then
1862 iread=iread+ilen(lancuch)+1
1863 read (rekord(iread:),*,err=10,end=10) wartosc
1868 c----------------------------------------------------------------------------
1869 subroutine readi(rekord,lancuch,wartosc,default)
1871 character*(*) rekord,lancuch
1872 integer wartosc,default
1875 iread=index(rekord,lancuch)
1876 if (iread.eq.0) then
1880 iread=iread+ilen(lancuch)+1
1881 read (rekord(iread:),*,err=10,end=10) wartosc
1886 c----------------------------------------------------------------------------
1887 subroutine multreadi(rekord,lancuch,tablica,dim,default)
1890 integer tablica(dim),default
1891 character*(*) rekord,lancuch
1898 iread=index(rekord,lancuch(:ilen(lancuch))//"=")
1899 if (iread.eq.0) return
1900 iread=iread+ilen(lancuch)+1
1901 read (rekord(iread:),*,end=10,err=10) (tablica(i),i=1,dim)
1904 c----------------------------------------------------------------------------
1905 subroutine multreada(rekord,lancuch,tablica,dim,default)
1908 double precision tablica(dim),default
1909 character*(*) rekord,lancuch
1916 iread=index(rekord,lancuch(:ilen(lancuch))//"=")
1917 if (iread.eq.0) return
1918 iread=iread+ilen(lancuch)+1
1919 read (rekord(iread:),*,end=10,err=10) (tablica(i),i=1,dim)
1922 c----------------------------------------------------------------------------
1923 subroutine openunits
1924 implicit real*8 (a-h,o-z)
1925 include 'DIMENSIONS'
1928 character*16 form,nodename
1931 include 'COMMON.SETUP'
1932 include 'COMMON.IOUNITS'
1934 include 'COMMON.CONTROL'
1935 integer lenpre,lenpot,ilen,lentmp
1937 character*3 out1file_text,ucase
1940 c print *,"Processor",myrank,"fg_rank",fg_rank," entered openunits"
1941 call getenv_loc("PREFIX",prefix)
1943 call getenv_loc("POT",pot)
1944 call getenv_loc("DIRTMP",tmpdir)
1945 call getenv_loc("CURDIR",curdir)
1946 call getenv_loc("OUT1FILE",out1file_text)
1947 c print *,"Processor",myrank,"fg_rank",fg_rank," did GETENV"
1948 out1file_text=ucase(out1file_text)
1949 if (out1file_text(1:1).eq."Y") then
1952 out1file=fg_rank.gt.0
1957 if (lentmp.gt.0) then
1958 write (*,'(80(1h!))')
1959 write (*,'(a,19x,a,19x,a)') "!"," A T T E N T I O N ","!"
1960 write (*,'(80(1h!))')
1961 write (*,*)"All output files will be on node /tmp directory."
1963 call MPI_GET_PROCESSOR_NAME( nodename, nodelen, IERROR )
1964 if (me.eq.king) then
1965 write (*,*) "The master node is ",nodename
1966 else if (fg_rank.eq.0) then
1967 write (*,*) "I am the CG slave node ",nodename
1969 write (*,*) "I am the FG slave node ",nodename
1972 PREFIX = tmpdir(:lentmp)//'/'//prefix(:lenpre)
1973 lenpre = lentmp+lenpre+1
1975 entname=prefix(:lenpre)//'_'//pot(:lenpot)//'.entr'
1976 C Get the names and open the input files
1977 #if defined(WINIFL) || defined(WINPGI)
1978 open(1,file=pref_orig(:ilen(pref_orig))//
1979 & '.inp',status='old',readonly,shared)
1980 open (9,file=prefix(:ilen(prefix))//'.intin',status='unknown')
1981 C open (18,file=prefix(:ilen(prefix))//'.entin',status='unknown')
1982 C Get parameter filenames and open the parameter files.
1983 call getenv_loc('BONDPAR',bondname)
1984 open (ibond,file=bondname,status='old',readonly,shared)
1985 call getenv_loc('THETPAR',thetname)
1986 open (ithep,file=thetname,status='old',readonly,shared)
1988 call getenv_loc('THETPARPDB',thetname_pdb)
1989 open (ithep_pdb,file=thetname_pdb,status='old',readonly,shared)
1991 call getenv_loc('ROTPAR',rotname)
1992 open (irotam,file=rotname,status='old',readonly,shared)
1994 call getenv_loc('ROTPARPDB',rotname_pdb)
1995 open (irotam_pdb,file=rotname_pdb,status='old',readonly,shared)
1997 call getenv_loc('TORPAR',torname)
1998 open (itorp,file=torname,status='old',readonly,shared)
1999 call getenv_loc('TORDPAR',tordname)
2000 open (itordp,file=tordname,status='old',readonly,shared)
2001 call getenv_loc('FOURIER',fouriername)
2002 open (ifourier,file=fouriername,status='old',readonly,shared)
2003 call getenv_loc('ELEPAR',elename)
2004 open (ielep,file=elename,status='old',readonly,shared)
2005 call getenv_loc('SIDEPAR',sidename)
2006 open (isidep,file=sidename,status='old',readonly,shared)
2007 #elif (defined CRAY) || (defined AIX)
2008 open(1,file=pref_orig(:ilen(pref_orig))//'.inp',status='old',
2010 c print *,"Processor",myrank," opened file 1"
2011 open (9,file=prefix(:ilen(prefix))//'.intin',status='unknown')
2012 c print *,"Processor",myrank," opened file 9"
2013 C open (18,file=prefix(:ilen(prefix))//'.entin',status='unknown')
2014 C Get parameter filenames and open the parameter files.
2015 call getenv_loc('BONDPAR',bondname)
2016 open (ibond,file=bondname,status='old',action='read')
2017 c print *,"Processor",myrank," opened file IBOND"
2018 call getenv_loc('THETPAR',thetname)
2019 open (ithep,file=thetname,status='old',action='read')
2020 c print *,"Processor",myrank," opened file ITHEP"
2022 call getenv_loc('THETPARPDB',thetname_pdb)
2023 open (ithep_pdb,file=thetname_pdb,status='old',action='read')
2025 call getenv_loc('ROTPAR',rotname)
2026 open (irotam,file=rotname,status='old',action='read')
2027 c print *,"Processor",myrank," opened file IROTAM"
2029 call getenv_loc('ROTPARPDB',rotname_pdb)
2030 open (irotam_pdb,file=rotname_pdb,status='old',action='read')
2032 call getenv_loc('TORPAR',torname)
2033 open (itorp,file=torname,status='old',action='read')
2034 c print *,"Processor",myrank," opened file ITORP"
2035 call getenv_loc('TORDPAR',tordname)
2036 open (itordp,file=tordname,status='old',action='read')
2037 c print *,"Processor",myrank," opened file ITORDP"
2038 call getenv_loc('SCCORPAR',sccorname)
2039 open (isccor,file=sccorname,status='old',action='read')
2040 c print *,"Processor",myrank," opened file ISCCOR"
2041 call getenv_loc('FOURIER',fouriername)
2042 open (ifourier,file=fouriername,status='old',action='read')
2043 c print *,"Processor",myrank," opened file IFOURIER"
2044 call getenv_loc('ELEPAR',elename)
2045 open (ielep,file=elename,status='old',action='read')
2046 c print *,"Processor",myrank," opened file IELEP"
2047 call getenv_loc('SIDEPAR',sidename)
2048 open (isidep,file=sidename,status='old',action='read')
2049 c print *,"Processor",myrank," opened file ISIDEP"
2050 c print *,"Processor",myrank," opened parameter files"
2052 open(1,file=pref_orig(:ilen(pref_orig))//'.inp',status='old')
2053 open (9,file=prefix(:ilen(prefix))//'.intin',status='unknown')
2054 C open (18,file=prefix(:ilen(prefix))//'.entin',status='unknown')
2055 C Get parameter filenames and open the parameter files.
2056 call getenv_loc('BONDPAR',bondname)
2057 open (ibond,file=bondname,status='old')
2058 call getenv_loc('THETPAR',thetname)
2059 open (ithep,file=thetname,status='old')
2061 call getenv_loc('THETPARPDB',thetname_pdb)
2062 open (ithep_pdb,file=thetname_pdb,status='old')
2064 call getenv_loc('ROTPAR',rotname)
2065 open (irotam,file=rotname,status='old')
2067 call getenv_loc('ROTPARPDB',rotname_pdb)
2068 open (irotam_pdb,file=rotname_pdb,status='old')
2070 call getenv_loc('TORPAR',torname)
2071 open (itorp,file=torname,status='old')
2072 call getenv_loc('TORDPAR',tordname)
2073 open (itordp,file=tordname,status='old')
2074 call getenv_loc('SCCORPAR',sccorname)
2075 open (isccor,file=sccorname,status='old')
2076 call getenv_loc('FOURIER',fouriername)
2077 open (ifourier,file=fouriername,status='old')
2078 call getenv_loc('ELEPAR',elename)
2079 open (ielep,file=elename,status='old')
2080 call getenv_loc('SIDEPAR',sidename)
2081 open (isidep,file=sidename,status='old')
2083 open(1,file=pref_orig(:ilen(pref_orig))//'.inp',status='old',
2085 open (9,file=prefix(:ilen(prefix))//'.intin',status='unknown')
2086 C open (18,file=prefix(:ilen(prefix))//'.entin',status='unknown')
2087 C Get parameter filenames and open the parameter files.
2088 call getenv_loc('BONDPAR',bondname)
2089 open (ibond,file=bondname,status='old',readonly)
2090 call getenv_loc('THETPAR',thetname)
2091 open (ithep,file=thetname,status='old',readonly)
2093 call getenv_loc('THETPARPDB',thetname_pdb)
2094 print *,"thetname_pdb ",thetname_pdb
2095 open (ithep_pdb,file=thetname_pdb,status='old',readonly)
2096 print *,ithep_pdb," opened"
2098 call getenv_loc('ROTPAR',rotname)
2099 open (irotam,file=rotname,status='old',readonly)
2101 call getenv_loc('ROTPARPDB',rotname_pdb)
2102 open (irotam_pdb,file=rotname_pdb,status='old',readonly)
2104 call getenv_loc('TORPAR',torname)
2105 open (itorp,file=torname,status='old',readonly)
2106 call getenv_loc('TORDPAR',tordname)
2107 open (itordp,file=tordname,status='old',readonly)
2108 call getenv_loc('SCCORPAR',sccorname)
2109 open (isccor,file=sccorname,status='old',readonly)
2110 call getenv_loc('FOURIER',fouriername)
2111 open (ifourier,file=fouriername,status='old',readonly)
2112 call getenv_loc('ELEPAR',elename)
2113 open (ielep,file=elename,status='old',readonly)
2114 call getenv_loc('SIDEPAR',sidename)
2115 open (isidep,file=sidename,status='old',readonly)
2119 C 8/9/01 In the newest version SCp interaction constants are read from a file
2120 C Use -DOLDSCP to use hard-coded constants instead.
2122 call getenv_loc('SCPPAR',scpname)
2123 #if defined(WINIFL) || defined(WINPGI)
2124 open (iscpp,file=scpname,status='old',readonly,shared)
2125 #elif (defined CRAY) || (defined AIX)
2126 open (iscpp,file=scpname,status='old',action='read')
2128 open (iscpp,file=scpname,status='old')
2130 open (iscpp,file=scpname,status='old',readonly)
2133 call getenv_loc('PATTERN',patname)
2134 #if defined(WINIFL) || defined(WINPGI)
2135 open (icbase,file=patname,status='old',readonly,shared)
2136 #elif (defined CRAY) || (defined AIX)
2137 open (icbase,file=patname,status='old',action='read')
2139 open (icbase,file=patname,status='old')
2141 open (icbase,file=patname,status='old',readonly)
2144 C Open output file only for CG processes
2145 c print *,"Processor",myrank," fg_rank",fg_rank
2146 if (fg_rank.eq.0) then
2148 if (nodes.eq.1) then
2151 npos = dlog10(dfloat(nodes-1))+1
2153 if (npos.lt.3) npos=3
2154 write (liczba,'(i1)') npos
2155 form = '(bz,i'//liczba(:ilen(liczba))//'.'//liczba(:ilen(liczba))
2157 write (liczba,form) me
2158 outname=prefix(:lenpre)//'.out_'//pot(:lenpot)//
2159 & liczba(:ilen(liczba))
2160 intname=prefix(:lenpre)//'_'//pot(:lenpot)//liczba(:ilen(liczba))
2162 pdbname=prefix(:lenpre)//'_'//pot(:lenpot)//liczba(:ilen(liczba))
2164 mol2name=prefix(:lenpre)//'_'//pot(:lenpot)//
2165 & liczba(:ilen(liczba))//'.mol2'
2166 statname=prefix(:lenpre)//'_'//pot(:lenpot)//
2167 & liczba(:ilen(liczba))//'.stat'
2169 & call copy_to_tmp(pref_orig(:ilen(pref_orig))//'_'//pot(:lenpot)
2170 & //liczba(:ilen(liczba))//'.stat')
2171 rest2name=prefix(:ilen(prefix))//"_"//liczba(:ilen(liczba))
2174 qname=prefix(:lenpre)//'_'//pot(:lenpot)//
2175 & liczba(:ilen(liczba))//'.const'
2180 outname=prefix(:lenpre)//'.out_'//pot(:lenpot)
2181 intname=prefix(:lenpre)//'_'//pot(:lenpot)//'.int'
2182 pdbname=prefix(:lenpre)//'_'//pot(:lenpot)//'.pdb'
2183 mol2name=prefix(:lenpre)//'_'//pot(:lenpot)//'.mol2'
2184 statname=prefix(:lenpre)//'_'//pot(:lenpot)//'.stat'
2186 & call copy_to_tmp(pref_orig(:ilen(pref_orig))//'_'//pot(:lenpot)
2188 rest2name=prefix(:ilen(prefix))//'.rst'
2190 qname=prefix(:lenpre)//'_'//pot(:lenpot)//'.const'
2193 #if defined(AIX) || defined(PGI)
2194 if (me.eq.king .or. .not. out1file)
2195 & open(iout,file=outname,status='unknown')
2197 if (fg_rank.gt.0) then
2198 write (liczba,'(i3.3)') myrank/nfgtasks
2199 write (ll,'(bz,i3.3)') fg_rank
2200 open(iout,file="debug"//liczba(:ilen(liczba))//"."//ll,
2205 open(igeom,file=intname,status='unknown',position='append')
2206 open(ipdb,file=pdbname,status='unknown')
2207 open(imol2,file=mol2name,status='unknown')
2208 open(istat,file=statname,status='unknown',position='append')
2210 c1out open(iout,file=outname,status='unknown')
2213 if (me.eq.king .or. .not.out1file)
2214 & open(iout,file=outname,status='unknown')
2216 if (fg_rank.gt.0) then
2217 write (liczba,'(i3.3)') myrank/nfgtasks
2218 write (ll,'(bz,i3.3)') fg_rank
2219 open(iout,file="debug"//liczba(:ilen(liczba))//"."//ll,
2224 open(igeom,file=intname,status='unknown',access='append')
2225 open(ipdb,file=pdbname,status='unknown')
2226 open(imol2,file=mol2name,status='unknown')
2227 open(istat,file=statname,status='unknown',access='append')
2229 c1out open(iout,file=outname,status='unknown')
2232 csa csa_rbank=prefix(:lenpre)//'.CSA.rbank'
2233 csa csa_seed=prefix(:lenpre)//'.CSA.seed'
2234 csa csa_history=prefix(:lenpre)//'.CSA.history'
2235 csa csa_bank=prefix(:lenpre)//'.CSA.bank'
2236 csa csa_bank1=prefix(:lenpre)//'.CSA.bank1'
2237 csa csa_alpha=prefix(:lenpre)//'.CSA.alpha'
2238 csa csa_alpha1=prefix(:lenpre)//'.CSA.alpha1'
2239 csac!bankt csa_bankt=prefix(:lenpre)//'.CSA.bankt'
2240 csa csa_int=prefix(:lenpre)//'.int'
2241 csa csa_bank_reminimized=prefix(:lenpre)//'.CSA.bank_reminimized'
2242 csa csa_native_int=prefix(:lenpre)//'.CSA.native.int'
2243 csa csa_in=prefix(:lenpre)//'.CSA.in'
2244 c print *,"Processor",myrank,"fg_rank",fg_rank," opened files"
2247 write (iout,'(80(1h-))')
2248 write (iout,'(30x,a)') "FILE ASSIGNMENT"
2249 write (iout,'(80(1h-))')
2250 write (iout,*) "Input file : ",
2251 & pref_orig(:ilen(pref_orig))//'.inp'
2252 write (iout,*) "Output file : ",
2253 & outname(:ilen(outname))
2255 write (iout,*) "Sidechain potential file : ",
2256 & sidename(:ilen(sidename))
2258 write (iout,*) "SCp potential file : ",
2259 & scpname(:ilen(scpname))
2261 write (iout,*) "Electrostatic potential file : ",
2262 & elename(:ilen(elename))
2263 write (iout,*) "Cumulant coefficient file : ",
2264 & fouriername(:ilen(fouriername))
2265 write (iout,*) "Torsional parameter file : ",
2266 & torname(:ilen(torname))
2267 write (iout,*) "Double torsional parameter file : ",
2268 & tordname(:ilen(tordname))
2269 write (iout,*) "SCCOR parameter file : ",
2270 & sccorname(:ilen(sccorname))
2271 write (iout,*) "Bond & inertia constant file : ",
2272 & bondname(:ilen(bondname))
2273 write (iout,*) "Bending parameter file : ",
2274 & thetname(:ilen(thetname))
2275 write (iout,*) "Rotamer parameter file : ",
2276 & rotname(:ilen(rotname))
2277 write (iout,*) "Threading database : ",
2278 & patname(:ilen(patname))
2280 &write (iout,*)" DIRTMP : ",
2282 write (iout,'(80(1h-))')
2286 c----------------------------------------------------------------------------
2287 subroutine card_concat(card)
2288 implicit real*8 (a-h,o-z)
2289 include 'DIMENSIONS'
2290 include 'COMMON.IOUNITS'
2292 character*80 karta,ucase
2294 read (inp,'(a)') karta
2297 do while (karta(80:80).eq.'&')
2298 card=card(:ilen(card)+1)//karta(:79)
2299 read (inp,'(a)') karta
2302 card=card(:ilen(card)+1)//karta
2305 c----------------------------------------------------------------------------------
2307 implicit real*8 (a-h,o-z)
2308 include 'DIMENSIONS'
2309 include 'COMMON.CHAIN'
2310 include 'COMMON.IOUNITS'
2312 open(irest2,file=rest2name,status='unknown')
2313 read(irest2,*) totT,EK,potE,totE,t_bath
2315 read(irest2,'(3e15.5)') (d_t(j,i),j=1,3)
2318 read(irest2,'(3e15.5)') (dc(j,i),j=1,3)
2321 read (irest2,*) iset
2326 c---------------------------------------------------------------------------------
2327 subroutine read_fragments
2328 implicit real*8 (a-h,o-z)
2329 include 'DIMENSIONS'
2333 include 'COMMON.SETUP'
2334 include 'COMMON.CHAIN'
2335 include 'COMMON.IOUNITS'
2337 include 'COMMON.CONTROL'
2338 read(inp,*) nset,nfrag,npair,nfrag_back
2339 if(me.eq.king.or..not.out1file)
2340 & write(iout,*) "nset",nset," nfrag",nfrag," npair",npair,
2341 & " nfrag_back",nfrag_back
2343 read(inp,*) mset(iset)
2345 read(inp,*) wfrag(i,iset),ifrag(1,i,iset),ifrag(2,i,iset),
2347 if(me.eq.king.or..not.out1file)
2348 & write(iout,*) "R ",i,wfrag(i,iset),ifrag(1,i,iset),
2349 & ifrag(2,i,iset), qinfrag(i,iset)
2352 read(inp,*) wpair(i,iset),ipair(1,i,iset),ipair(2,i,iset),
2354 if(me.eq.king.or..not.out1file)
2355 & write(iout,*) "R ",i,wpair(i,iset),ipair(1,i,iset),
2356 & ipair(2,i,iset), qinpair(i,iset)
2359 read(inp,*) wfrag_back(1,i,iset),wfrag_back(2,i,iset),
2360 & wfrag_back(3,i,iset),
2361 & ifrag_back(1,i,iset),ifrag_back(2,i,iset)
2362 if(me.eq.king.or..not.out1file)
2363 & write(iout,*) "A",i,wfrag_back(1,i,iset),wfrag_back(2,i,iset),
2364 & wfrag_back(3,i,iset),ifrag_back(1,i,iset),ifrag_back(2,i,iset)
2369 c-------------------------------------------------------------------------------
2370 subroutine read_dist_constr
2371 implicit real*8 (a-h,o-z)
2372 include 'DIMENSIONS'
2376 include 'COMMON.SETUP'
2377 include 'COMMON.CONTROL'
2378 include 'COMMON.CHAIN'
2379 include 'COMMON.IOUNITS'
2380 include 'COMMON.SBRIDGE'
2381 integer ifrag_(2,100),ipair_(2,100)
2382 double precision wfrag_(100),wpair_(100)
2383 character*500 controlcard
2384 c write (iout,*) "Calling read_dist_constr"
2385 c write (iout,*) "nres",nres," nstart_sup",nstart_sup," nsup",nsup
2387 call card_concat(controlcard)
2388 call readi(controlcard,"NFRAG",nfrag_,0)
2389 call readi(controlcard,"NPAIR",npair_,0)
2390 call readi(controlcard,"NDIST",ndist_,0)
2391 call reada(controlcard,'DIST_CUT',dist_cut,5.0d0)
2392 call multreadi(controlcard,"IFRAG",ifrag_(1,1),2*nfrag_,0)
2393 call multreadi(controlcard,"IPAIR",ipair_(1,1),2*npair_,0)
2394 call multreada(controlcard,"WFRAG",wfrag_(1),nfrag_,0.0d0)
2395 call multreada(controlcard,"WPAIR",wpair_(1),npair_,0.0d0)
2396 c write (iout,*) "NFRAG",nfrag_," NPAIR",npair_," NDIST",ndist_
2397 c write (iout,*) "IFRAG"
2399 c write (iout,*) i,ifrag_(1,i),ifrag_(2,i),wfrag_(i)
2401 c write (iout,*) "IPAIR"
2403 c write (iout,*) i,ipair_(1,i),ipair_(2,i),wpair_(i)
2407 if (ifrag_(1,i).lt.nstart_sup) ifrag_(1,i)=nstart_sup
2408 if (ifrag_(2,i).gt.nstart_sup+nsup-1)
2409 & ifrag_(2,i)=nstart_sup+nsup-1
2410 c write (iout,*) i,ifrag_(1,i),ifrag_(2,i),wfrag_(i)
2412 if (wfrag_(i).gt.0.0d0) then
2413 do j=ifrag_(1,i),ifrag_(2,i)-1
2414 do k=j+1,ifrag_(2,i)
2415 write (iout,*) "j",j," k",k
2417 if (constr_dist.eq.1) then
2422 forcon(nhpb)=wfrag_(i)
2423 else if (constr_dist.eq.2) then
2424 if (ddjk.le.dist_cut) then
2429 forcon(nhpb)=wfrag_(i)
2436 forcon(nhpb)=wfrag_(i)*dexp(-0.5d0*(ddjk/dist_cut)**2)
2439 if (.not.out1file .or. me.eq.king)
2440 & write (iout,'(a,3i5,f8.2,1pe12.2)') "+dist.constr ",
2441 & nhpb,ihpb(nhpb),jhpb(nhpb),dhpb(nhpb),forcon(nhpb)
2443 write (iout,'(a,3i5,f8.2,1pe12.2)') "+dist.constr ",
2444 & nhpb,ihpb(nhpb),jhpb(nhpb),dhpb(nhpb),forcon(nhpb)
2451 if (wpair_(i).gt.0.0d0) then
2459 do j=ifrag_(1,ii),ifrag_(2,ii)
2460 do k=ifrag_(1,jj),ifrag_(2,jj)
2464 forcon(nhpb)=wpair_(i)
2465 dhpb(nhpb)=dist(j,k)
2467 if (.not.out1file .or. me.eq.king)
2468 & write (iout,'(a,3i5,f8.2,f10.1)') "+dist.constr ",
2469 & nhpb,ihpb(nhpb),jhpb(nhpb),dhpb(nhpb),forcon(nhpb)
2471 write (iout,'(a,3i5,f8.2,f10.1)') "+dist.constr ",
2472 & nhpb,ihpb(nhpb),jhpb(nhpb),dhpb(nhpb),forcon(nhpb)
2479 read (inp,*) ihpb(nhpb+1),jhpb(nhpb+1),dhpb(i),dhpb1(i),
2480 & ibecarb(i),forcon(nhpb+1)
2481 if (forcon(nhpb+1).gt.0.0d0) then
2483 if (ibecarb(i).gt.0) then
2484 ihpb(i)=ihpb(i)+nres
2485 jhpb(i)=jhpb(i)+nres
2487 if (dhpb(nhpb).eq.0.0d0)
2488 & dhpb(nhpb)=dist(ihpb(nhpb),jhpb(nhpb))
2492 if (.not.out1file .or. me.eq.king) then
2495 write (iout,'(a,3i5,2f8.2,i2,f10.1)') "+dist.constr ",
2496 & i,ihpb(i),jhpb(i),dhpb(i),dhpb1(i),ibecarb(i),forcon(i)
2504 c-------------------------------------------------------------------------------
2506 subroutine flush(iu)
2511 subroutine flush(iu)
2516 c------------------------------------------------------------------------------
2517 subroutine copy_to_tmp(source)
2518 include "DIMENSIONS"
2519 include "COMMON.IOUNITS"
2520 character*(*) source
2521 character* 256 tmpfile
2525 tmpfile=curdir(:ilen(curdir))//"/"//source(:ilen(source))
2526 inquire(file=tmpfile,exist=ex)
2528 write (*,*) "Copying ",tmpfile(:ilen(tmpfile)),
2529 & " to temporary directory..."
2530 write (*,*) "/bin/cp "//tmpfile(:ilen(tmpfile))//" "//tmpdir
2531 call system("/bin/cp "//tmpfile(:ilen(tmpfile))//" "//tmpdir)
2535 c------------------------------------------------------------------------------
2536 subroutine move_from_tmp(source)
2537 include "DIMENSIONS"
2538 include "COMMON.IOUNITS"
2539 character*(*) source
2542 write (*,*) "Moving ",source(:ilen(source)),
2543 & " from temporary directory to working directory"
2544 write (*,*) "/bin/mv "//source(:ilen(source))//" "//curdir
2545 call system("/bin/mv "//source(:ilen(source))//" "//curdir)
2548 c------------------------------------------------------------------------------
2549 subroutine random_init(seed)
2551 C Initialize random number generator
2553 implicit real*8 (a-h,o-z)
2554 include 'DIMENSIONS'
2560 logical OKRandom, prng_restart
2562 integer iseed_array(4)
2564 include 'COMMON.IOUNITS'
2565 include 'COMMON.TIME1'
2566 include 'COMMON.THREAD'
2567 include 'COMMON.SBRIDGE'
2568 include 'COMMON.CONTROL'
2569 include 'COMMON.MCM'
2570 include 'COMMON.MAP'
2571 include 'COMMON.HEADER'
2572 csa include 'COMMON.CSA'
2573 include 'COMMON.CHAIN'
2574 include 'COMMON.MUCA'
2576 include 'COMMON.FFIELD'
2577 include 'COMMON.SETUP'
2578 iseed=-dint(dabs(seed))
2579 if (iseed.eq.0) then
2580 write (iout,'(/80(1h*)/20x,a/80(1h*))')
2581 & 'Random seed undefined. The program will stop.'
2582 write (*,'(/80(1h*)/20x,a/80(1h*))')
2583 & 'Random seed undefined. The program will stop.'
2585 call mpi_finalize(mpi_comm_world,ierr)
2587 stop 'Bad random seed.'
2590 if (fg_rank.eq.0) then
2594 if(me.eq.king .or. .not. out1file)
2595 & write (iout,*) 'MPI: node= ', me, ' iseed= ',iseedi8
2596 write (*,*) 'MPI: node= ', me, ' iseed= ',iseedi8
2597 OKRandom = prng_restart(me,iseedi8)
2600 tmp=65536.0d0**(4-i)
2601 iseed_array(i) = dint(seed/tmp)
2602 seed=seed-iseed_array(i)*tmp
2604 if(me.eq.king .or. .not. out1file)
2605 & write (iout,*) 'MPI: node= ', me, ' iseed(4)= ',
2606 & (iseed_array(i),i=1,4)
2607 write (*,*) 'MPI: node= ',me, ' iseed(4)= ',
2608 & (iseed_array(i),i=1,4)
2609 OKRandom = prng_restart(me,iseed_array)
2612 r1=ran_number(0.0D0,1.0D0)
2613 if(me.eq.king .or. .not. out1file)
2614 & write (iout,*) 'ran_num',r1
2615 if (r1.lt.0.0d0) OKRandom=.false.
2617 if (.not.OKRandom) then
2618 write (iout,*) 'PRNG IS NOT WORKING!!!'
2619 print *,'PRNG IS NOT WORKING!!!'
2622 call mpi_abort(mpi_comm_world,error_msg,ierr)
2625 write (iout,*) 'too many processors for parallel prng'
2626 write (*,*) 'too many processors for parallel prng'
2634 write (iout,*) 'ran_num',ran_number(0.0d0,1.0d0)