2 !-----------------------------------------------------------------------
8 !-----------------------------------------------------------------------------
11 !-----------------------------------------------------------------------------
13 !-----------------------------------------------------------------------------
15 !-----------------------------------------------------------------------------
16 subroutine write_csa_pdb(var,ene,nft,ik,iw_pdb)
19 use geometry_data, only:nres,nvar
20 use geometry, only:var_to_geom,chainbuild
21 use compare, only:secondary2
22 ! implicit real*8 (a-h,o-z)
23 ! include 'DIMENSIONS'
24 ! include 'COMMON.CSA'
25 ! include 'COMMON.BANK'
26 ! include 'COMMON.VAR'
27 ! include 'COMMON.IOUNITS'
28 ! include 'COMMON.MINIM'
29 ! include 'COMMON.SETUP'
30 ! include 'COMMON.GEO'
31 ! include 'COMMON.CHAIN'
32 ! include 'COMMON.LOCAL'
33 ! include 'COMMON.INTERACT'
34 ! include 'COMMON.NAMES'
35 ! include 'COMMON.SBRIDGE'
36 integer :: lenpre,lenpot !,ilen
38 real(kind=8),dimension(nvar) :: var !(maxvar) (maxvar=6*maxres)
39 character(len=50) :: titelloc
40 character(len=3) :: zahl
41 real(kind=8),dimension(mxch*(mxch+1)/2+1) :: ene
43 integer :: nft,ik,iw_pdb
46 if(ene(1).lt.eglob_csa) then
49 call numstr(nglob_csa,zahl)
51 call var_to_geom(nvar,var)
53 call secondary2(.false.)
56 open(icsa_pdb,file=prefix(:lenpre)//'@'//zahl//'.pdb')
59 write(titelloc,'(a2,i3,a3,i9,a3,i6)') &
60 'GM',nglob_csa,' e ',nft,' m ',nmin_csa
62 write(titelloc,'(a2,i3,a3,i9,a3,i6,a5,f5.2,a5,f5.1)') &
63 'GM',nglob_csa,' e ',nft,' m ',nmin_csa,' rms ',&
64 rmsn(ik),' %NC ',pncn(ik)*100
66 call pdbout(eglob_csa,titelloc,icsa_pdb)
71 end subroutine write_csa_pdb
72 !-----------------------------------------------------------------------------
74 !-----------------------------------------------------------------------------
75 subroutine from_pdb(n,idum)
76 ! This subroutine stores the UNRES int variables generated from
77 ! subroutine readpdb into the 1st conformation of in dihang_in.
78 ! Subsequent n-1 conformations of dihang_in have identical values
79 ! of theta and phi as the 1st conformation but random values for
81 ! The array cref (also generated from subroutine readpdb) is stored
82 ! to crefjlee to be used for rmsd calculation in CSA, if necessary.
86 use random, only: ran1
87 ! implicit real*8 (a-h,o-z)
88 ! include 'DIMENSIONS'
89 ! include 'COMMON.IOUNITS'
90 ! include 'COMMON.CHAIN'
91 ! include 'COMMON.VAR'
92 ! include 'COMMON.BANK'
93 ! include 'COMMON.GEO'
95 integer :: n,idum,m,i,j,k,kk,kkk
100 dihang_in(1,j,1,m)=theta(j+1)
101 dihang_in(2,j,1,m)=phi(j+2)
102 dihang_in(3,j,1,m)=alph(j)
103 dihang_in(4,j,1,m)=omeg(j)
105 dihang_in(2,nres-1,1,k)=0.0d0
109 dihang_in(1,k,1,m)=dihang_in(1,k,1,1)
110 dihang_in(2,k,1,m)=dihang_in(2,k,1,1)
111 if(dabs(dihang_in(3,k,1,1)).gt.1.d-6) then
112 dihang_in(3,k,1,m)=90.d0*ran1(idum)+90.d0
113 dihang_in(3,k,1,m)=dihang_in(3,k,1,m)*deg2rad
115 if(dabs(dihang_in(4,k,1,1)).gt.1.d-6) then
116 dihang_in(4,k,1,m)=360.d0*ran1(idum)-180.d0
117 dihang_in(4,k,1,m)=dihang_in(4,k,1,m)*deg2rad
122 ! Store cref to crefjlee (they are in COMMON.CHAIN).
126 crefjlee(kk,k)=cref(kk,k,kkk)
130 open(icsa_native_int,file=csa_native_int,status="old")
132 write(icsa_native_int,*) m,e
133 write(icsa_native_int,200) &
134 (dihang_in(1,k,1,m)*rad2deg,k=2,nres-1)
135 write(icsa_native_int,200) &
136 (dihang_in(2,k,1,m)*rad2deg,k=2,nres-2)
137 write(icsa_native_int,200) &
138 (dihang_in(3,k,1,m)*rad2deg,k=2,nres-1)
139 write(icsa_native_int,200) &
140 (dihang_in(4,k,1,m)*rad2deg,k=2,nres-1)
144 write(icsa_native_int,200) (crefjlee(i,k),i=1,3)
146 close(icsa_native_int)
151 end subroutine from_pdb
152 !-----------------------------------------------------------------------------
153 subroutine from_int(n,mm,idum)
158 use geometry, only:chainbuild,gen_side
159 use energy, only:etotal
161 ! implicit real*8 (a-h,o-z)
162 ! include 'DIMENSIONS'
163 ! include 'COMMON.IOUNITS'
164 ! include 'COMMON.CHAIN'
165 ! include 'COMMON.VAR'
166 ! include 'COMMON.INTERACT'
167 ! include 'COMMON.BANK'
168 ! include 'COMMON.GEO'
169 ! include 'COMMON.CONTACTS'
173 real(kind=8),dimension(0:n_ene) :: energia
175 integer :: n,mm,idum,i,ii,j,m,k,kk,maxcount_fail,icount_fail,maxsi
178 open(icsa_native_int,file=csa_native_int,status="old")
179 read (icsa_native_int,*)
180 call read_angles(icsa_native_int,*10)
182 10 write (iout,'(2a)') "CHUJ NASTAPIL - error in ",&
183 csa_native_int(:ilen(csa_native_int))
187 dihang_in(1,j,1,1)=theta(j+1)
188 dihang_in(2,j,1,1)=phi(j+2)
189 dihang_in(3,j,1,1)=alph(j)
190 dihang_in(4,j,1,1)=omeg(j)
192 dihang_in(2,nres-1,1,1)=0.0d0
194 ! read(icsa_native_int,*) ind,e
195 ! read(icsa_native_int,200) (dihang_in(1,k,1,1),k=2,nres-1)
196 ! read(icsa_native_int,200) (dihang_in(2,k,1,1),k=2,nres-2)
197 ! read(icsa_native_int,200) (dihang_in(3,k,1,1),k=2,nres-1)
198 ! read(icsa_native_int,200) (dihang_in(4,k,1,1),k=2,nres-1)
199 ! dihang_in(2,nres-1,1,1)=0.d0
206 ! dihang_in(1,k,1,m)=dihang_in(1,k,1,1)
207 ! dihang_in(2,k,1,m)=dihang_in(2,k,1,1)
208 ! if(abs(dihang_in(3,k,1,1)).gt.1.d-3) then
209 ! dihang_in(3,k,1,m)=90.d0*ran1(idum)+90.d0
211 ! if(abs(dihang_in(4,k,1,1)).gt.1.d-3) then
212 ! dihang_in(4,k,1,m)=360.d0*ran1(idum)-180.d0
220 DO WHILE (FAIL .AND. ICOUNT_FAIL .LE. MAXCOUNT_FAIL)
223 if (itype(i,1).ne.10) then
224 !d print *,'i=',i,' itype=',itype(i,1),' theta=',theta(i+1)
227 do while (fail .and. ii .le. maxsi)
228 call gen_side(itype(i,1),theta(i+1),alph(i),omeg(i),fail)
235 fail = (energia(0).ge.1.0d20)
236 icount_fail=icount_fail+1
240 if (icount_fail.gt.maxcount_fail) then
242 'Failed to generate non-overlaping near-native conf.',&
247 dihang_in(1,j,1,m)=theta(j+1)
248 dihang_in(2,j,1,m)=phi(j+2)
249 dihang_in(3,j,1,m)=alph(j)
250 dihang_in(4,j,1,m)=omeg(j)
252 dihang_in(2,nres-1,1,m)=0.0d0
256 ! write(icsa_native_int,*) m,e
257 ! write(icsa_native_int,200) (dihang_in(1,k,1,m),k=2,nres-1)
258 ! write(icsa_native_int,200) (dihang_in(2,k,1,m),k=2,nres-2)
259 ! write(icsa_native_int,200) (dihang_in(3,k,1,m),k=2,nres-1)
260 ! write(icsa_native_int,200) (dihang_in(4,k,1,m),k=2,nres-1)
262 ! close(icsa_native_int)
267 ! dihang_in(i,j,1,m)=dihang_in(i,j,1,m)*deg2rad
272 call dihang_to_c(dihang_in(1,1,1,1))
274 ! Store c to cref (they are in COMMON.CHAIN).
277 crefjlee(kk,k)=c(kk,k)
281 call contact(.true.,ncont_ref,icont_ref,co)
284 ! write(icsa_native_int,200) (crefjlee(i,k),i=1,3)
286 close(icsa_native_int)
291 end subroutine from_int
292 !-----------------------------------------------------------------------------
293 subroutine dihang_to_c(aarray)
297 use geometry, only:chainbuild
298 ! implicit real*8 (a-h,o-z)
299 ! include 'DIMENSIONS'
300 ! include 'COMMON.CSA'
301 ! include 'COMMON.BANK'
302 ! include 'COMMON.CHAIN'
303 ! include 'COMMON.GEO'
304 ! include 'COMMON.VAR'
306 real(kind=8),dimension(mxang,nres,mxch) :: aarray !(mxang,maxres,mxch)
309 ! phi(i)=dihang_in(1,i-2,1,1)
312 theta(i+1)=aarray(1,i,1)
313 phi(i+2)=aarray(2,i,1)
314 alph(i)=aarray(3,i,1)
315 omeg(i)=aarray(4,i,1)
321 end subroutine dihang_to_c
322 !-----------------------------------------------------------------------------
324 !-----------------------------------------------------------------------------
326 subroutine cartout(time)
328 subroutine cartoutx(time)
330 use geometry_data, only: c,nres
332 use MD_data, only: potE,t_bath
333 ! implicit real*8 (a-h,o-z)
334 ! include 'DIMENSIONS'
335 ! include 'COMMON.CHAIN'
336 ! include 'COMMON.INTERACT'
337 ! include 'COMMON.NAMES'
338 ! include 'COMMON.IOUNITS'
339 ! include 'COMMON.HEADER'
340 ! include 'COMMON.SBRIDGE'
341 ! include 'COMMON.DISTFIT'
342 ! include 'COMMON.MD'
347 #if defined(AIX) || defined(PGI)
348 open(icart,file=cartname,position="append")
350 open(icart,file=cartname,access="append")
352 write (icart,'(e15.8,2e15.5,f12.5,$)') time,potE,uconst,t_bath
354 write (icart,'(i4,$)') &
355 nss,(idssb(j)+nres,jdssb(j)+nres,j=1,nss)
357 write (icart,'(i4,$)') &
358 nss,(ihpb(j),jhpb(j),j=1,nss)
360 write (icart,'(i4,20f7.4)') nfrag+npair+3*nfrag_back,&
361 (qfrag(i),i=1,nfrag),(qpair(i),i=1,npair),&
362 (utheta(i),ugamma(i),uscdiff(i),i=1,nfrag_back)
363 write (icart,'(8f10.5)') &
364 ((c(k,j),k=1,3),j=1,nres),&
365 ((c(k,j+nres),k=1,3),j=nnt,nct)
370 end subroutine cartout
372 end subroutine cartoutx
374 !-----------------------------------------------------------------------------
376 subroutine cartout(time)
377 ! implicit real*8 (a-h,o-z)
378 ! include 'DIMENSIONS'
379 use geometry_data, only: c,nres
381 use MD_data, only: potE,t_bath
385 ! include 'COMMON.SETUP'
387 integer,parameter :: me=0
389 ! include 'COMMON.CHAIN'
390 ! include 'COMMON.INTERACT'
391 ! include 'COMMON.NAMES'
392 ! include 'COMMON.IOUNITS'
393 ! include 'COMMON.HEADER'
394 ! include 'COMMON.SBRIDGE'
395 ! include 'COMMON.DISTFIT'
396 ! include 'COMMON.MD'
400 real(kind=4),dimension(3,2*nres+2) :: xcoord !(3,maxres2+2) (maxres2=2*maxres
405 call xdrfopen_(ixdrf,cartname, "a", iret)
406 call xdrffloat_(ixdrf, real(time), iret)
407 call xdrffloat_(ixdrf, real(potE), iret)
408 call xdrffloat_(ixdrf, real(uconst), iret)
409 call xdrffloat_(ixdrf, real(uconst_back), iret)
410 call xdrffloat_(ixdrf, real(t_bath), iret)
411 call xdrfint_(ixdrf, nss, iret)
414 call xdrfint_(ixdrf, idssb(j)+nres, iret)
415 call xdrfint_(ixdrf, jdssb(j)+nres, iret)
417 call xdrfint_(ixdrf, ihpb(j), iret)
418 call xdrfint_(ixdrf, jhpb(j), iret)
421 call xdrfint_(ixdrf, nfrag+npair+3*nfrag_back, iret)
423 call xdrffloat_(ixdrf, real(qfrag(i)), iret)
426 call xdrffloat_(ixdrf, real(qpair(i)), iret)
429 call xdrffloat_(ixdrf, real(utheta(i)), iret)
430 call xdrffloat_(ixdrf, real(ugamma(i)), iret)
431 call xdrffloat_(ixdrf, real(uscdiff(i)), iret)
434 call xdrfopen(ixdrf,cartname, "a", iret)
435 call xdrffloat(ixdrf, real(time), iret)
436 call xdrffloat(ixdrf, real(potE), iret)
437 call xdrffloat(ixdrf, real(uconst), iret)
438 call xdrffloat(ixdrf, real(uconst_back), iret)
439 call xdrffloat(ixdrf, real(t_bath), iret)
440 call xdrfint(ixdrf, nss, iret)
443 call xdrfint(ixdrf, idssb(j)+nres, iret)
444 call xdrfint(ixdrf, jdssb(j)+nres, iret)
446 call xdrfint(ixdrf, ihpb(j), iret)
447 call xdrfint(ixdrf, jhpb(j), iret)
450 call xdrfint(ixdrf, nfrag+npair+3*nfrag_back, iret)
452 call xdrffloat(ixdrf, real(qfrag(i)), iret)
455 call xdrffloat(ixdrf, real(qpair(i)), iret)
458 call xdrffloat(ixdrf, real(utheta(i)), iret)
459 call xdrffloat(ixdrf, real(ugamma(i)), iret)
460 call xdrffloat(ixdrf, real(uscdiff(i)), iret)
471 xcoord(j,nres+i-nnt+1)=c(j,i+nres)
477 call xdrf3dfcoord_(ixdrf, xcoord, itmp, prec, iret)
478 call xdrfclose_(ixdrf, iret)
480 call xdrf3dfcoord(ixdrf, xcoord, itmp, prec, iret)
481 call xdrfclose(ixdrf, iret)
484 end subroutine cartout
486 !-----------------------------------------------------------------------------
487 subroutine statout(itime)
493 use compare, only:rms_nac_nnc
494 ! implicit real*8 (a-h,o-z)
495 ! include 'DIMENSIONS'
496 ! include 'COMMON.CONTROL'
497 ! include 'COMMON.CHAIN'
498 ! include 'COMMON.INTERACT'
499 ! include 'COMMON.NAMES'
500 ! include 'COMMON.IOUNITS'
501 ! include 'COMMON.HEADER'
502 ! include 'COMMON.SBRIDGE'
503 ! include 'COMMON.DISTFIT'
504 ! include 'COMMON.MD'
505 ! include 'COMMON.REMD'
506 ! include 'COMMON.SETUP'
508 real(kind=8),dimension(0:n_ene) :: energia
509 ! double precision gyrate
511 !el common /gucio/ cm
512 character(len=256) :: line1,line2
513 character(len=4) :: format1,format2
514 character(len=30) :: format
516 integer :: i,ii1,ii2,j
517 real(kind=8) :: rms,frac,frac_nn,co,distance
521 open(istat,file=statname,position="append")
525 open(istat,file=statname,position="append")
527 open(istat,file=statname,access="append")
530 if (AFMlog.gt.0) then
532 call rms_nac_nnc(rms,frac,frac_nn,co,.false.)
533 write (line1,'(i10,f15.2,3f12.3,f7.2,2f6.3,4f12.3,i5,$)')&
534 itime,totT,EK,potE,totE,&
535 rms,frac,frac_nn,kinetic_T,t_bath,gyrate(),&
539 !C print *,'A CHUJ',potEcomp(23)
540 write (line1,'(i10,f15.2,7f12.3,i5,$)') &
541 itime,totT,EK,potE,totE,&
542 kinetic_T,t_bath,gyrate(),&
546 else if (selfguide.gt.0) then
549 distance=distance+(c(j,afmend)-c(j,afmbeg))**2
551 distance=dsqrt(distance)
553 call rms_nac_nnc(rms,frac,frac_nn,co,.false.)
554 write (line1,'(i10,f15.2,3f12.3,f7.2,2f6.3,f12.3,f10.1,2f8.2, &
556 itime,totT,EK,potE,totE,&
557 rms,frac,frac_nn,kinetic_T,t_bath,gyrate(),&
558 distance,potEcomp(23),me
562 !C print *,'A CHUJ',potEcomp(23)
563 write (line1,'(i10,f15.2,8f12.3,i5,$)')&
564 itime,totT,EK,potE,totE, &
565 kinetic_T,t_bath,gyrate(),&
566 distance,potEcomp(23),me
571 call rms_nac_nnc(rms,frac,frac_nn,co,.false.)
572 write (line1,'(i10,f15.2,3f12.3,f7.2,4f6.3,3f12.3,i5,$)') &
573 itime,totT,EK,potE,totE,&
574 rms,frac,frac_nn,co,amax,kinetic_T,t_bath,gyrate(),me
577 write (line1,'(i10,f15.2,7f12.3,i5,$)') &
578 itime,totT,EK,potE,totE,&
579 amax,kinetic_T,t_bath,gyrate(),me
583 if(usampl.and.totT.gt.eq_time) then
584 write(line2,'(i5,2f9.4,300f7.4)') iset,uconst,uconst_back,&
585 (qfrag(ii1),ii1=1,nfrag),(qpair(ii2),ii2=1,npair),&
586 (utheta(i),ugamma(i),uscdiff(i),i=1,nfrag_back)
587 write(format2,'(a1,i3.3)') "a",23+7*nfrag+7*npair &
593 if (print_compon) then
595 write(format,'(a1,a4,a1,a4,a10)') "(",format1,",",format2,&
597 write (istat,format) "#","",&
598 (ename(print_order(i)),i=1,nprint_ene)
600 write(format,'(a1,a4,a1,a4,a10)') "(",format1,",",format2,&
602 write (istat,format) line1,line2,&
603 (potEcomp(print_order(i)),i=1,nprint_ene)
605 write(format,'(a1,a4,a1,a4,a1)') "(",format1,",",format2,")"
606 write (istat,format) line1,line2
614 end subroutine statout
615 !-----------------------------------------------------------------------------
617 !-----------------------------------------------------------------------------
623 use muca_md, only:read_muca
624 ! implicit real*8 (a-h,o-z)
625 ! include 'DIMENSIONS'
629 ! include 'COMMON.SETUP'
630 ! include 'COMMON.CONTROL'
631 ! include 'COMMON.SBRIDGE'
632 ! include 'COMMON.IOUNITS'
633 logical :: file_exist
635 ! Read force-field parameters except weights
637 ! Read job setup parameters
639 ! Read control parameters for energy minimzation if required
640 if (minim) call read_minim
641 ! Read MCM control parameters if required
642 if (modecalc.eq.3 .or. modecalc.eq.6) call mcmread
643 ! Read MD control parameters if reqjuired
644 if (modecalc.eq.12) call read_MDpar
645 ! Read MREMD control parameters if required
646 if (modecalc.eq.14) then
650 ! Read MUCA control parameters if required
651 if (lmuca) call read_muca
652 ! Read CSA control parameters if required (from fort.40 if exists
653 ! otherwise from general input file)
654 if (modecalc.eq.8) then
655 inquire (file="fort.40",exist=file_exist)
656 if (.not.file_exist) call csaread
658 !fmc if (modecalc.eq.10) call mcmfread
659 ! Read molecule information, molecule geometry, energy-term weights, and
660 ! restraints if requested
662 ! Print restraint information
664 if (.not. out1file .or. me.eq.king) then
667 write (iout,'(a,i5,a)') "The following",nhpb-nss,&
668 " distance constraints have been imposed"
670 write (iout,'(3i6,f10.5)') i-nss,ihpb(i),jhpb(i),forcon(i)
675 ! print *,"Processor",myrank," leaves READRTNS"
676 ! write(iout,*) "end readrtns"
678 end subroutine readrtns
679 !-----------------------------------------------------------------------------
682 ! Read molecular data.
684 ! use control, only: ilen
690 use MD_data, only: t_bath
692 use compare, only:seq_comp,contact
694 ! implicit real*8 (a-h,o-z)
695 ! include 'DIMENSIONS'
698 integer :: error_msg,ierror,ierr,ierrcode
700 ! include 'COMMON.IOUNITS'
701 ! include 'COMMON.GEO'
702 ! include 'COMMON.VAR'
703 ! include 'COMMON.INTERACT'
704 ! include 'COMMON.LOCAL'
705 ! include 'COMMON.NAMES'
706 ! include 'COMMON.CHAIN'
707 ! include 'COMMON.FFIELD'
708 ! include 'COMMON.SBRIDGE'
709 ! include 'COMMON.HEADER'
710 ! include 'COMMON.CONTROL'
711 ! include 'COMMON.DBASE'
712 ! include 'COMMON.THREAD'
713 ! include 'COMMON.CONTACTS'
714 ! include 'COMMON.TORCNSTR'
715 ! include 'COMMON.TIME1'
716 ! include 'COMMON.BOUNDS'
717 ! include 'COMMON.MD'
718 ! include 'COMMON.SETUP'
719 character(len=4),dimension(:,:),allocatable :: sequence !(maxres,maxmolecules)
721 ! double precision x(maxvar)
722 character(len=256) :: pdbfile
723 character(len=320) :: weightcard
724 character(len=80) :: weightcard_t!,ucase
725 ! integer,dimension(:),allocatable :: itype_pdb !(maxres)
726 ! common /pizda/ itype_pdb
727 logical :: fail !seq_comp,
728 real(kind=8) :: energia(0:n_ene)
732 integer :: i,j,l,k,kkk,ii,i1,i2,it1,it2
734 real(kind=8),dimension(3,maxres2+2) :: c_alloc
735 real(kind=8),dimension(3,0:maxres2) :: dc_alloc
736 integer,dimension(maxres) :: itype_alloc
738 integer :: iti,nsi,maxsi,itrial,itmp
739 real(kind=8) :: wlong,scalscp,co,ssscale
740 allocate(weights(n_ene))
741 !-----------------------------
742 allocate(c(3,2*maxres+2)) !(3,maxres2+2) maxres2=2*maxres
743 allocate(dc(3,0:2*maxres)) !(3,0:maxres2)
744 allocate(itype(maxres,5)) !(maxres)
745 allocate(istype(maxres))
752 !-----------------------------
756 ! Read weights of the subsequent energy terms.
757 call card_concat(weightcard,.true.)
758 call reada(weightcard,'WLONG',wlong,1.0D0)
759 call reada(weightcard,'WSC',wsc,wlong)
760 call reada(weightcard,'WSCP',wscp,wlong)
761 call reada(weightcard,'WELEC',welec,1.0D0)
762 call reada(weightcard,'WVDWPP',wvdwpp,welec)
763 call reada(weightcard,'WEL_LOC',wel_loc,1.0D0)
764 call reada(weightcard,'WCORR4',wcorr4,0.0D0)
765 call reada(weightcard,'WCORR5',wcorr5,0.0D0)
766 call reada(weightcard,'WCORR6',wcorr6,0.0D0)
767 call reada(weightcard,'WTURN3',wturn3,1.0D0)
768 call reada(weightcard,'WTURN4',wturn4,1.0D0)
769 call reada(weightcard,'WTURN6',wturn6,1.0D0)
770 call reada(weightcard,'WSCCOR',wsccor,1.0D0)
771 call reada(weightcard,'WSTRAIN',wstrain,1.0D0)
772 call reada(weightcard,'WBOND',wbond,1.0D0)
773 call reada(weightcard,'WTOR',wtor,1.0D0)
774 call reada(weightcard,'WTORD',wtor_d,1.0D0)
775 call reada(weightcard,'WSHIELD',wshield,0.05D0)
776 call reada(weightcard,'LIPSCALE',lipscale,1.0D0)
777 call reada(weightcard,'WLT',wliptran,1.0D0)
778 call reada(weightcard,'WTUBE',wtube,1.0d0)
779 call reada(weightcard,'WANG',wang,1.0D0)
780 call reada(weightcard,'WSCLOC',wscloc,1.0D0)
781 call reada(weightcard,'SCAL14',scal14,0.4D0)
782 call reada(weightcard,'SCALSCP',scalscp,1.0d0)
783 call reada(weightcard,'CUTOFF',cutoff_corr,7.0d0)
784 call reada(weightcard,'DELT_CORR',delt_corr,0.5d0)
785 call reada(weightcard,'TEMP0',temp0,300.0d0)
786 if (index(weightcard,'SOFT').gt.0) ipot=6
787 ! 12/1/95 Added weight for the multi-body term WCORR
788 call reada(weightcard,'WCORRH',wcorr,1.0D0)
789 if (wcorr4.gt.0.0d0) wcorr=wcorr4
809 if(me.eq.king.or..not.out1file) &
810 write (iout,10) wsc,wscp,welec,wvdwpp,wbond,wang,wscloc,wtor,&
811 wtor_d,wstrain,wel_loc,wcorr,wcorr5,wcorr6,wsccor,wturn3,&
813 10 format (/'Energy-term weights (unscaled):'// &
814 'WSCC= ',f10.6,' (SC-SC)'/ &
815 'WSCP= ',f10.6,' (SC-p)'/ &
816 'WELEC= ',f10.6,' (p-p electr)'/ &
817 'WVDWPP= ',f10.6,' (p-p VDW)'/ &
818 'WBOND= ',f10.6,' (stretching)'/ &
819 'WANG= ',f10.6,' (bending)'/ &
820 'WSCLOC= ',f10.6,' (SC local)'/ &
821 'WTOR= ',f10.6,' (torsional)'/ &
822 'WTORD= ',f10.6,' (double torsional)'/ &
823 'WSTRAIN=',f10.6,' (SS bridges & dist. cnstr.)'/ &
824 'WEL_LOC=',f10.6,' (multi-body 3-rd order)'/ &
825 'WCORR4= ',f10.6,' (multi-body 4th order)'/ &
826 'WCORR5= ',f10.6,' (multi-body 5th order)'/ &
827 'WCORR6= ',f10.6,' (multi-body 6th order)'/ &
828 'WSCCOR= ',f10.6,' (back-scloc correlation)'/ &
829 'WTURN3= ',f10.6,' (turns, 3rd order)'/ &
830 'WTURN4= ',f10.6,' (turns, 4th order)'/ &
831 'WTURN6= ',f10.6,' (turns, 6th order)')
832 if(me.eq.king.or..not.out1file)then
833 if (wcorr4.gt.0.0d0) then
834 write (iout,'(/2a/)') 'Local-electrostatic type correlation ',&
835 'between contact pairs of peptide groups'
836 write (iout,'(2(a,f5.3/))') &
837 'Cutoff on 4-6th order correlation terms: ',cutoff_corr,&
838 'Range of quenching the correlation terms:',2*delt_corr
839 else if (wcorr.gt.0.0d0) then
840 write (iout,'(/2a/)') 'Hydrogen-bonding correlation ',&
841 'between contact pairs of peptide groups'
843 write (iout,'(a,f8.3)') &
844 'Scaling factor of 1,4 SC-p interactions:',scal14
845 write (iout,'(a,f8.3)') &
846 'General scaling factor of SC-p interactions:',scalscp
848 r0_corr=cutoff_corr-delt_corr
850 aad(i,1)=scalscp*aad(i,1)
851 aad(i,2)=scalscp*aad(i,2)
852 bad(i,1)=scalscp*bad(i,1)
853 bad(i,2)=scalscp*bad(i,2)
855 call rescale_weights(t_bath)
856 if(me.eq.king.or..not.out1file) &
857 write (iout,22) wsc,wscp,welec,wvdwpp,wbond,wang,wscloc,wtor,&
858 wtor_d,wstrain,wel_loc,wcorr,wcorr5,wcorr6,wsccor,wturn3,&
860 22 format (/'Energy-term weights (scaled):'// &
861 'WSCC= ',f10.6,' (SC-SC)'/ &
862 'WSCP= ',f10.6,' (SC-p)'/ &
863 'WELEC= ',f10.6,' (p-p electr)'/ &
864 'WVDWPP= ',f10.6,' (p-p VDW)'/ &
865 'WBOND= ',f10.6,' (stretching)'/ &
866 'WANG= ',f10.6,' (bending)'/ &
867 'WSCLOC= ',f10.6,' (SC local)'/ &
868 'WTOR= ',f10.6,' (torsional)'/ &
869 'WTORD= ',f10.6,' (double torsional)'/ &
870 'WSTRAIN=',f10.6,' (SS bridges & dist. cnstr.)'/ &
871 'WEL_LOC=',f10.6,' (multi-body 3-rd order)'/ &
872 'WCORR4= ',f10.6,' (multi-body 4th order)'/ &
873 'WCORR5= ',f10.6,' (multi-body 5th order)'/ &
874 'WCORR6= ',f10.6,' (multi-body 6th order)'/ &
875 'WSCCOR= ',f10.6,' (back-scloc correlatkion)'/ &
876 'WTURN3= ',f10.6,' (turns, 3rd order)'/ &
877 'WTURN4= ',f10.6,' (turns, 4th order)'/ &
878 'WTURN6= ',f10.6,' (turns, 6th order)')
879 if(me.eq.king.or..not.out1file) &
880 write (iout,*) "Reference temperature for weights calculation:",&
882 call reada(weightcard,"D0CM",d0cm,3.78d0)
883 call reada(weightcard,"AKCM",akcm,15.1d0)
884 call reada(weightcard,"AKTH",akth,11.0d0)
885 call reada(weightcard,"AKCT",akct,12.0d0)
886 call reada(weightcard,"V1SS",v1ss,-1.08d0)
887 call reada(weightcard,"V2SS",v2ss,7.61d0)
888 call reada(weightcard,"V3SS",v3ss,13.7d0)
889 call reada(weightcard,"EBR",ebr,-5.50D0)
890 call reada(weightcard,"ATRISS",atriss,0.301D0)
891 call reada(weightcard,"BTRISS",btriss,0.021D0)
892 call reada(weightcard,"CTRISS",ctriss,1.001D0)
893 call reada(weightcard,"DTRISS",dtriss,1.001D0)
894 call reada(weightcard,"SSSCALE",ssscale,1.0D0)
895 dyn_ss=(index(weightcard,'DYN_SS').gt.0)
897 call reada(weightcard,"HT",Ht,0.0D0)
899 ss_depth=(ebr/wsc-0.25*eps(1,1))*ssscale
900 Ht=(Ht/wsc-0.25*eps(1,1))*ssscale
901 akcm=akcm/wsc*ssscale
902 akth=akth/wsc*ssscale
903 akct=akct/wsc*ssscale
904 v1ss=v1ss/wsc*ssscale
905 v2ss=v2ss/wsc*ssscale
906 v3ss=v3ss/wsc*ssscale
908 ss_depth=ebr/wstrain-0.25*eps(1,1)*wsc/wstrain
911 if(me.eq.king.or..not.out1file) then
912 write (iout,*) "Parameters of the SS-bond potential:"
913 write (iout,*) "D0CM",d0cm," AKCM",akcm," AKTH",akth,&
915 write (iout,*) "V1SS",v1ss," V2SS",v2ss," V3SS",v3ss
916 write (iout,*) "EBR",ebr," SS_DEPTH",ss_depth
917 write (iout,*)" HT",Ht
918 print *,'indpdb=',indpdb,' pdbref=',pdbref
920 if (indpdb.gt.0 .or. pdbref) then
921 read(inp,'(a)') pdbfile
922 if(me.eq.king.or..not.out1file) &
923 write (iout,'(2a)') 'PDB data will be read from file ',&
924 pdbfile(:ilen(pdbfile))
925 open(ipdbin,file=pdbfile,status='old',err=33)
927 33 write (iout,'(a)') 'Error opening PDB file.'
930 ! print *,'Begin reading pdb data'
932 ! print *,'Finished reading pdb data'
933 if(me.eq.king.or..not.out1file) &
934 write (iout,'(a,i3,a,i3)')'nsup=',nsup,&
935 ' nstart_sup=',nstart_sup !,"ergwergewrgae"
936 !el if(.not.allocated(itype_pdb))
937 allocate(itype_pdb(nres))
939 itype_pdb(i)=itype(i,1)
943 nct=nstart_sup+nsup-1
944 !el if(.not.allocated(icont_ref))
945 allocate(icont_ref(2,12*nres)) ! maxcont=12*maxres
946 call contact(.false.,ncont_ref,icont_ref,co)
949 if(me.eq.king.or..not.out1file) &
950 write(iout,*)'Adding sidechains'
954 if (iti.ne.10 .and. itype(i,1).ne.ntyp1) then
957 do while (fail.and.nsi.le.maxsi)
958 call gen_side(iti,theta(i+1),alph(i),omeg(i),fail)
961 if(fail) write(iout,*)'Adding sidechain failed for res ',&
962 i,' after ',nsi,' trials'
968 if (indpdb.eq.0) then
970 allocate(sequence(maxres,5))
973 ! Read sequence if not taken from the pdb file.
975 read (inp,*) nres_molec(molec)
976 ! print *,'nres=',nres
977 if (iscode.gt.0) then
978 read (inp,'(80a1)') (sequence(i,molec)(1:1),i=1,nres_molec(molec))
980 read (inp,'(20(1x,a3))') (sequence(i,molec),i=1,nres_molec(molec))
982 ! Convert sequence to numeric code
984 do i=1,nres_molec(molec)
985 itype(i,1)=rescode(i,sequence(i,molec),iscode,molec)
989 ! Read sequence if not taken from the pdb file.
991 read (inp,*) nres_molec(molec)
992 ! print *,'nres=',nres
993 ! allocate(sequence(maxres,5))
994 ! if (iscode.gt.0) then
995 read (inp,'(20a4)') (sequence(i,molec),i=1,nres_molec(molec))
996 ! Convert sequence to numeric code
998 do i=1,nres_molec(molec)
999 istype(i)=sugarcode(sequence(i,molec)(1:1),i)
1000 itype(i,1)=rescode(i,sequence(i,molec)(2:2),iscode,molec)
1005 ! Read sequence if not taken from the pdb file.
1007 read (inp,*) nres_molec(molec)
1008 ! print *,'nres=',nres
1009 read (inp,'(20(1x,a3))') (sequence(i,molec),i=1,nres_molec(molec))
1010 ! Convert sequence to numeric code
1011 print *,nres_molec(molec)
1012 do i=1,nres_molec(molec)
1013 itype(i,1)=rescode(i,sequence(i,molec),iscode,molec)
1018 nres=nres+nres_molec(i)
1019 print *,nres_molec(i)
1022 ! Assign initial virtual bond lengths
1023 !elwrite(iout,*) "test_alloc"
1024 if(.not.allocated(vbld)) allocate(vbld(2*nres))
1025 !elwrite(iout,*) "test_alloc"
1026 if(.not.allocated(vbld_inv)) allocate(vbld_inv(2*nres))
1027 !elwrite(iout,*) "test_alloc"
1033 vbld(i+nres)=dsc(iabs(itype(i,1)))
1034 vbld_inv(i+nres)=dsc_inv(iabs(itype(i,1)))
1035 ! write (iout,*) "i",i," itype",itype(i,1),
1036 ! & " dsc",dsc(itype(i,1))," vbld",vbld(i),vbld(i+nres)
1040 ! print '(20i4)',(itype(i,1),i=1,nres)
1041 !----------------------------
1042 !el reallocate tables
1045 ! c_alloc(j,i)=c(j,i)
1046 ! dc_alloc(j,i)=dc(j,i)
1050 !elwrite(iout,*) "itype",i,itype(i,1)
1051 ! itype_alloc(i)=itype(i,1)
1057 ! allocate(c(3,2*nres+4))
1058 ! allocate(dc(3,0:2*nres+2))
1059 ! allocate(itype(nres+2))
1060 allocate(itel(nres+2))
1065 ! c(j,i)=c_alloc(j,i)
1066 ! dc(j,i)=dc_alloc(j,i)
1070 ! itype(i,1)=itype_alloc(i)
1073 !--------------------------
1076 if (itype(i,1).eq.ntyp1 .or. itype(i+1,1).eq.ntyp1) then
1078 if (itype(i,1).eq.ntyp1) then
1082 else if (iabs(itype(i+1,1)).ne.20) then
1084 else if (iabs(itype(i,1)).ne.20) then
1091 if(me.eq.king.or..not.out1file)then
1092 write (iout,*) "ITEL"
1094 write (iout,*) i,itype(i,1),itel(i)
1096 print *,'Call Read_Bridge.'
1099 !--------------------------------
1100 ! znamy nres oraz nss można zaalokowac potrzebne tablice
1101 call alloc_geo_arrays
1102 call alloc_ener_arrays
1103 !--------------------------------
1104 ! 8/13/98 Set limits to generating the dihedral angles
1109 read (inp,*) ndih_constr
1110 if (ndih_constr.gt.0) then
1111 allocate(idih_constr(ndih_constr),idih_nconstr(ndih_constr)) !(maxdih_constr)
1112 allocate(phi0(ndih_constr),drange(ndih_constr)) !(maxdih_constr)
1115 read (inp,*) (idih_constr(i),phi0(i),drange(i),i=1,ndih_constr)
1116 if(me.eq.king.or..not.out1file)then
1118 'There are',ndih_constr,' constraints on phi angles.'
1120 write (iout,'(i5,2f8.3)') idih_constr(i),phi0(i),drange(i)
1124 phi0(i)=deg2rad*phi0(i)
1125 drange(i)=deg2rad*drange(i)
1127 if(me.eq.king.or..not.out1file) &
1128 write (iout,*) 'FTORS',ftors
1131 phibound(1,ii) = phi0(i)-drange(i)
1132 phibound(2,ii) = phi0(i)+drange(i)
1135 if (with_theta_constr) then
1136 !C with_theta_constr is keyword allowing for occurance of theta constrains
1137 read (inp,*) ntheta_constr
1138 !C ntheta_constr is the number of theta constrains
1139 if (ntheta_constr.gt.0) then
1140 !C read (inp,*) ftors
1141 allocate(itheta_constr(ntheta_constr))
1142 allocate(theta_constr0(ntheta_constr))
1143 allocate(theta_drange(ntheta_constr),for_thet_constr(ntheta_constr))
1144 read (inp,*) (itheta_constr(i),theta_constr0(i), &
1145 theta_drange(i),for_thet_constr(i), &
1147 !C the above code reads from 1 to ntheta_constr
1148 !C itheta_constr(i) residue i for which is theta_constr
1149 !C theta_constr0 the global minimum value
1150 !C theta_drange is range for which there is no energy penalty
1151 !C for_thet_constr is the force constant for quartic energy penalty
1153 if(me.eq.king.or..not.out1file)then
1155 'There are',ntheta_constr,' constraints on phi angles.'
1156 do i=1,ntheta_constr
1157 write (iout,'(i5,3f8.3)') itheta_constr(i),theta_constr0(i), &
1162 do i=1,ntheta_constr
1163 theta_constr0(i)=deg2rad*theta_constr0(i)
1164 theta_drange(i)=deg2rad*theta_drange(i)
1166 !C if(me.eq.king.or..not.out1file)
1167 !C & write (iout,*) 'FTORS',ftors
1168 !C do i=1,ntheta_constr
1169 !C ii = itheta_constr(i)
1170 !C thetabound(1,ii) = phi0(i)-drange(i)
1171 !C thetabound(2,ii) = phi0(i)+drange(i)
1173 endif ! ntheta_constr.gt.0
1174 endif! with_theta_constr
1178 if (me.eq.king) then
1180 write (iout,'(a)') 'Boundaries in phi angle sampling:'
1182 write (iout,'(a3,i5,2f10.1)') &
1183 restyp(itype(i,1),1),i,phibound(1,i)*rad2deg,phibound(2,i)*rad2deg
1189 !d print *,'NNT=',NNT,' NCT=',NCT
1190 if (itype(1,1).eq.ntyp1) nnt=2
1191 if (itype(nres,1).eq.ntyp1) nct=nct-1
1193 if(me.eq.king.or..not.out1file) &
1194 write (iout,'(a,i3)') 'nsup=',nsup
1196 if (nsup.le.(nct-nnt+1)) then
1197 do i=0,nct-nnt+1-nsup
1198 if (seq_comp(itype(nnt+i,1),itype_pdb(nstart_sup),nsup)) then
1203 write (iout,'(a)') &
1204 'Error - sequences to be superposed do not match.'
1207 do i=0,nsup-(nct-nnt+1)
1208 if (seq_comp(itype(nnt,1),itype_pdb(nstart_sup+i),nct-nnt+1)) &
1210 nstart_sup=nstart_sup+i
1215 write (iout,'(a)') &
1216 'Error - sequences to be superposed do not match.'
1219 if (nsup.eq.0) nsup=nct-nnt
1220 if (nstart_sup.eq.0) nstart_sup=nnt
1221 if (nstart_seq.eq.0) nstart_seq=nnt
1222 if(me.eq.king.or..not.out1file) &
1223 write (iout,*) 'nsup=',nsup,' nstart_sup=',nstart_sup,&
1224 ' nstart_seq=',nstart_seq !,"242343453254"
1226 !--- Zscore rms -------
1227 if (nz_start.eq.0) nz_start=nnt
1228 if (nz_end.eq.0 .and. nsup.gt.0) then
1230 else if (nz_end.eq.0) then
1233 if(me.eq.king.or..not.out1file)then
1234 write (iout,*) 'NZ_START=',nz_start,' NZ_END=',nz_end
1235 write (iout,*) 'IZ_SC=',iz_sc
1237 !----------------------
1240 if (.not.pdbref) then
1241 call read_angles(inp,*38)
1243 38 write (iout,'(a)') 'Error reading reference structure.'
1245 call MPI_Finalize(MPI_COMM_WORLD,IERROR)
1246 stop 'Error reading reference structure'
1250 !zscore call geom_to_var(nvar,coord_exp_zs(1,1))
1257 cref(j,i,kkk)=c(j,i)
1260 call contact(.true.,ncont_ref,icont_ref,co)
1262 ! write (iout,*) "constr_dist",constr_dist,nstart_sup,nsup
1264 if (constr_dist.gt.0) call read_dist_constr
1265 write (iout,*) "After read_dist_constr nhpb",nhpb
1266 if ((AFMlog.gt.0).or.(selfguide.gt.0)) call read_afminp
1268 if(me.eq.king.or..not.out1file) &
1269 write (iout,*) 'Contact order:',co
1271 if(me.eq.king.or..not.out1file) &
1272 write (2,*) 'Shifting contacts:',nstart_seq,nstart_sup
1275 icont_ref(j,i)=icont_ref(j,i)+nstart_seq-nstart_sup
1277 if(me.eq.king.or..not.out1file) &
1278 write (2,*) i,' ',restyp(itype(icont_ref(1,i),1),1),' ',&
1279 icont_ref(1,i),' ',&
1280 restyp(itype(icont_ref(2,i),1),1),' ',icont_ref(2,i)
1284 if (indpdb.eq.0 .and. modecalc.ne.2 .and. modecalc.ne.4 &
1285 .and. modecalc.ne.8 .and. modecalc.ne.9 .and. &
1286 modecalc.ne.10) then
1287 ! If input structure hasn't been supplied from the PDB file read or generate
1289 if (iranconf.eq.0 .and. .not. extconf) then
1290 if(me.eq.king.or..not.out1file .and.fg_rank.eq.0) &
1291 write (iout,'(a)') 'Initial geometry will be read in.'
1293 read(inp,'(8f10.5)',end=36,err=36) &
1294 ((c(l,k),l=1,3),k=1,nres),&
1295 ((c(l,k+nres),l=1,3),k=nnt,nct)
1296 write (iout,*) "Exit READ_CART"
1297 write (iout,'(8f10.5)') &
1298 ((c(l,k),l=1,3),k=1,nres),&
1299 ((c(l,k+nres),l=1,3),k=nnt,nct)
1300 call int_from_cart1(.true.)
1301 write (iout,*) "Finish INT_TO_CART"
1304 dc(j,i)=c(j,i+1)-c(j,i)
1305 dc_norm(j,i)=dc_norm(j,i)*vbld_inv(i+1)
1309 if (itype(i,1).ne.10 .and. itype(i,1).ne.ntyp1) then
1311 dc(j,i+nres)=c(j,i+nres)-c(j,i)
1312 dc_norm(j,i+nres)=dc_norm(j,i+nres)*vbld_inv(i+nres)
1318 call read_angles(inp,*36)
1321 36 write (iout,'(a)') 'Error reading angle file.'
1323 call mpi_finalize( MPI_COMM_WORLD,IERR )
1325 stop 'Error reading angle file.'
1327 else if (extconf) then
1328 if(me.eq.king.or..not.out1file .and. fg_rank.eq.0) &
1329 write (iout,'(a)') 'Extended chain initial geometry.'
1331 theta(i)=90d0*deg2rad
1334 phi(i)=180d0*deg2rad
1337 alph(i)=110d0*deg2rad
1339 !elwrite (iout,*)"alph(i)*deg2rad",(alph(i), i=1,nres)
1341 omeg(i)=-120d0*deg2rad
1342 if (itype(i,1).le.0) omeg(i)=-omeg(i)
1345 if(me.eq.king.or..not.out1file) &
1346 write (iout,'(a)') 'Random-generated initial geometry.'
1350 if (me.eq.king .or. fg_rank.eq.0 .and. &
1351 ( modecalc.eq.12 .or. modecalc.eq.14) ) then
1355 call gen_rand_conf(itmp,*30)
1357 30 write (iout,*) 'Failed to generate random conformation',&
1359 write (*,*) 'Processor:',me,&
1360 ' Failed to generate random conformation',&
1370 write (iout,'(a,i3,a)') 'Processor:',me,&
1371 ' error in generating random conformation.'
1372 write (*,'(a,i3,a)') 'Processor:',me,&
1373 ' error in generating random conformation.'
1376 call MPI_Abort(mpi_comm_world,error_msg,ierrcode)
1382 call gen_rand_conf(itmp,*335)
1384 335 write (iout,*) 'Failed to generate random conformation',&
1386 write (*,*) 'Failed to generate random conformation',&
1389 write (iout,'(a,i3,a)') 'Processor:',me,&
1390 ' error in generating random conformation.'
1391 write (*,'(a,i3,a)') 'Processor:',me,&
1392 ' error in generating random conformation.'
1397 elseif (modecalc.eq.4) then
1398 read (inp,'(a)') intinname
1399 open (intin,file=intinname,status='old',err=333)
1400 if (me.eq.king .or. .not.out1file.and.fg_rank.eq.0) &
1401 write (iout,'(a)') 'intinname',intinname
1402 write (*,'(a)') 'Processor',myrank,' intinname',intinname
1404 333 write (iout,'(2a)') 'Error opening angle file ',intinname
1406 call MPI_Finalize(MPI_COMM_WORLD,IERR)
1408 stop 'Error opening angle file.'
1412 ! Generate distance constraints, if the PDB structure is to be regularized.
1413 if (nthread.gt.0) then
1414 call read_threadbase
1417 !elwrite (iout,*)"alph(i)*deg2rad",(alph(i), i=1,nres)
1418 if (me.eq.king .or. .not. out1file) &
1420 !elwrite (iout,*)"alph(i)*rad2deg",(alph(i)*rad2deg, i=1,nres)
1421 if (ns.gt.0 .and. (me.eq.king .or. .not.out1file) ) then
1422 write (iout,'(/a,i3,a)') &
1423 'The chain contains',ns,' disulfide-bridging cysteines.'
1424 write (iout,'(20i4)') (iss(i),i=1,ns)
1426 write(iout,*)"Running with dynamic disulfide-bond formation"
1428 write (iout,'(/a/)') 'Pre-formed links are:'
1434 if (me.eq.king.or..not.out1file) &
1435 write (iout,'(2a,i3,3a,i3,a,3f10.3)') &
1436 restyp(it1,1),'(',i1,') -- ',restyp(it2,1),'(',i2,')',dhpb(i),&
1442 if (ns.gt.0.and.dyn_ss) then
1446 forcon(i-nss)=forcon(i)
1453 dyn_ss_mask(iss(i))=.true.
1456 if (i2ndstr.gt.0) call secstrp2dihc
1457 ! call geom_to_var(nvar,x)
1458 ! call etotal(energia(0))
1459 ! call enerprint(energia(0))
1460 ! call briefout(0,etot)
1462 !d write (iout,'(2(a,i3))') 'NNT',NNT,' NCT',NCT
1463 !d write (iout,'(a)') 'Variable list:'
1464 !d write (iout,'(i4,f10.5)') (i,rad2deg*x(i),i=1,nvar)
1466 if (me.eq.king .or. (fg_rank.eq.0 .and. .not.out1file)) &
1467 write (iout,'(//80(1h*)/20x,a,i4,a/80(1h*)//)') &
1468 'Processor',myrank,': end reading molecular data.'
1471 end subroutine molread
1472 !-----------------------------------------------------------------------------
1473 !-----------------------------------------------------------------------------