1 subroutine read_coords(ncon,*)
7 integer IERROR,ERRCODE,STATUS(MPI_STATUS_SIZE)
10 include "COMMON.CONTROL"
11 include "COMMON.CHAIN"
12 include "COMMON.INTERACT"
13 include "COMMON.IOUNITS"
15 include "COMMON.SBRIDGE"
17 include "COMMON.CLUSTER"
20 integer i,j,jj,jjj,jj_old,icount,k,kk,l,ii,if,ib,
22 integer ixdrf,iret,itmp
23 real*4 prec,reini,refree,rmsdev
24 integer nrec,nlines,iscor,lenrec,lenrec_in
25 double precision energ,t_acq,tcpu
28 double precision rjunk
29 integer ntot_all(0:maxprocs-1)
31 double precision energia(0:max_ene),etot
32 real*4 csingle(3,maxres2+2)
34 character*256 bprotfiles
35 c print *,"Processor",me," calls read_protein_data"
37 if (me.eq.master) then
38 Previous=MPI_PROC_NULL
42 if (me.eq.nprocs-1) then
47 c Set the scratchfile names
48 write (liczba,'(bz,i3.3)') me
50 c 1/27/05 AL Change stored coordinates to single precision and don't store
51 c energy components in the binary databases.
52 lenrec=12*(nres+nct-nnt+1)+4*(2*nss+2)+16
53 lenrec_in=12*(nres+nct-nnt+1)+4*(2*nss+2)+24
55 write (iout,*) "nres",nres," nnt",nnt," nct",nct," nss", nss
56 write (iout,*) "lenrec_in",lenrec_in
58 bprotfiles=scratchdir(:ilen(scratchdir))//
59 & "/"//prefix(:ilen(prefix))//liczba//".xbin"
64 if (from_cart .and. .not. from_bx .and. .not. from_cx) then
66 read (intin,*,end=13,err=11) energy(icon),totfree(icon),
68 & nss_all(icon),(ihpb_all(ii,icon),jhpb_all(i,icon),
69 & i=1,nss_all(icon)),iscore(icon)
71 read (intin,*,end=13,err=11) energy(icon),rmstb(icon),
72 & nss_all(icon),(ihpb_all(ii,icon),jhpb_all(i,icon),
73 & i=1,nss_all(icon)),iscore(icon)
75 read (intin,'(8f10.5)',end=13,err=10)
76 & ((allcart(j,i,icon),j=1,3),i=1,nres),
77 & ((allcart(j,i+nres,icon),j=1,3),i=nnt,nct)
78 print *,icon,energy(icon),nss_all(icon),rmstb(icon)
80 read(intin,'(a80)',end=13,err=12) lineh
81 read(lineh(:5),*,err=8) ic
83 read(lineh(6:),*,err=8) energy(icon)
85 read(lineh(6:),*,err=8) energy(icon)
89 print *,'error, assuming e=1d10',lineh
93 cold read(lineh(18:),*,end=13,err=11) nss_all(icon)
94 ii = index(lineh(15:)," ")+15
95 read(lineh(ii:),*,end=13,err=11) nss_all(icon)
96 IF (NSS_all(icon).LT.9) THEN
97 read (lineh(20:),*,end=102)
98 & (IHPB_all(I,icon),JHPB_all(I,icon),I=1,NSS_all(icon)),
101 read (lineh(20:),*,end=102)
102 & (IHPB_all(I,icon),JHPB_all(I,icon),I=1,8)
103 read (intin,*) (IHPB_all(I,icon),JHPB_all(I,icon),
104 & I=9,NSS_all(icon)),iscore(icon)
109 PRINT *,'IC:',IC,' ENERGY:',ENERGY(ICON)
110 call read_angles(intin,*13)
112 phiall(i,icon)=phi(i)
113 thetall(i,icon)=theta(i)
114 alphall(i,icon)=alph(i)
115 omall(i,icon)=omeg(i)
121 C CALCULATE DISTANCES
123 10 print *,'something wrong with angles'
125 11 print *,'something wrong with NSS',nss
127 12 print *,'something wrong with header'
134 open (icbase,file=bprotfiles,status="unknown",
135 & form="unformatted",access="direct",recl=lenrec)
136 c Read conformations from binary DA files (one per batch) and write them to
137 c a binary DA scratchfile.
141 write (liczba,'(bz,i3.3)') me
142 IF (ME.EQ.MASTER) THEN
143 c Only the master reads the database; it'll send it to the other procs
151 open (intin,file=intinname,status="old",form="unformatted",
152 & access="direct",recl=lenrec_in)
154 else if (from_cx) then
155 #if (defined(AIX) && !defined(JUBL))
156 call xdrfopen_(ixdrf,intinname, "r", iret)
158 call xdrfopen(ixdrf,intinname, "r", iret)
161 write (iout,*) "xdrfopen: iret",iret
163 write (iout,*) "Error: coordinate file ",
164 & intinname(:ilen(intinname))," does not exist."
167 call MPI_ABORT(MPI_COMM_WORLD,IERROR,ERRCODE)
172 write (iout,*) "Error: coordinate format not specified"
175 call MPI_ABORT(MPI_COMM_WORLD,IERROR,ERRCODE)
183 write (iout,*) "Opening file ",intinname(:ilen(intinname))
184 write (iout,*) "lenrec",lenrec_in
188 c write (iout,*) "maxconf",maxconf
192 if (i.gt.maxconf) then
193 write (iout,*) "Error: too many conformations ",
194 & "(",maxconf,") maximum."
196 call MPI_Abort(MPI_COMM_WORLD,errcode,ierror)
200 c write (iout,*) "i",i
203 read(intin,err=101,end=101)
204 & ((csingle(l,k),l=1,3),k=1,nres),
205 & ((csingle(l,k+nres),l=1,3),k=nnt,nct),
206 & nss,(ihpb(k),jhpb(k),k=1,nss),
208 & entfac(jj+1),rmstb(jj+1),iscor
215 #if (defined(AIX) && !defined(JUBL))
216 call xdrf3dfcoord_(ixdrf, csingle, itmp, prec, iret)
217 if (iret.eq.0) goto 101
218 call xdrfint_(ixdrf, nss, iret)
219 if (iret.eq.0) goto 101
222 call xdrfint(ixdrf, idssb(j), iret)
223 call xdrfint(ixdrf, jdssb(j), iret)
224 idssb(j)=idssb(j)-nres
225 jdssb(j)=jdssb(j)-nres
227 call xdrfint_(ixdrf, ihpb(j), iret)
228 if (iret.eq.0) goto 101
229 call xdrfint_(ixdrf, jhpb(j), iret)
230 if (iret.eq.0) goto 101
233 call xdrffloat_(ixdrf,reini,iret)
234 if (iret.eq.0) goto 101
235 call xdrffloat_(ixdrf,refree,iret)
236 if (iret.eq.0) goto 101
237 call xdrffloat_(ixdrf,rmsdev,iret)
238 if (iret.eq.0) goto 101
239 call xdrfint_(ixdrf,iscor,iret)
240 if (iret.eq.0) goto 101
242 c write (iout,*) "calling xdrf3dfcoord"
243 call xdrf3dfcoord(ixdrf, csingle, itmp, prec, iret)
244 c write (iout,*) "iret",iret
246 if (iret.eq.0) goto 101
247 call xdrfint(ixdrf, nss, iret)
248 c write (iout,*) "iret",iret
249 c write (iout,*) "nss",nss
251 if (iret.eq.0) goto 101
254 call xdrfint(ixdrf, idssb(k), iret)
255 call xdrfint(ixdrf, jdssb(k), iret)
257 call xdrfint(ixdrf, ihpb(k), iret)
258 if (iret.eq.0) goto 101
259 call xdrfint(ixdrf, jhpb(k), iret)
260 if (iret.eq.0) goto 101
263 call xdrffloat(ixdrf,reini,iret)
264 if (iret.eq.0) goto 101
265 call xdrffloat(ixdrf,refree,iret)
266 if (iret.eq.0) goto 101
267 call xdrffloat(ixdrf,rmsdev,iret)
268 if (iret.eq.0) goto 101
269 call xdrfint(ixdrf,iscor,iret)
270 if (iret.eq.0) goto 101
282 c(l,nres+k)=csingle(l,nres+k-nnt+1)
288 write (iout,'(5hREAD ,i5,3f15.4,i10)')
289 & jj+1,energy(jj+1),entfac(jj+1),
291 write (iout,*) "Conformation",jjj+1,jj+1
292 write (iout,'(8f10.5)') ((c(j,i),j=1,3),i=1,nres)
293 write (iout,'(8f10.5)') ((c(j,i+nres),j=1,3),i=nnt,nct)
297 call add_new_cconf(jjj,jj,jj_old,icount,Next)
300 write (iout,*) i-1," conformations read from DA file ",
301 & intinname(:ilen(intinname))
302 write (iout,*) jj," conformations read so far"
306 #if (defined(AIX) && !defined(JUBL))
307 call xdrfclose_(ixdrf, iret)
309 call xdrfclose(ixdrf, iret)
314 write (iout,*) "jj_old",jj_old," jj",jj
316 call write_and_send_cconf(icount,jj_old,jj,Next)
317 call MPI_Send(0,1,MPI_INTEGER,Next,570,
318 & MPI_COMM_WORLD,IERROR)
321 call write_and_send_cconf(icount,jj_old,jj,Next)
323 t_acq = tcpu() - t_acq
325 write (iout,*) "Processor",me,
326 & " time for conformation read/send",t_acq
328 c A worker gets the confs from the master and sends them to its neighbor
330 call receive_and_pass_cconf(icount,jj_old,jj,
332 t_acq = tcpu() - t_acq
339 write(iout,*)"A total of",ncon," conformations read."
342 c Check if everyone has the same number of conformations
343 call MPI_Allgather(ncon,1,MPI_INTEGER,
344 & ntot_all(0),1,MPI_INTEGER,MPI_Comm_World,IERROR)
348 if (ncon.ne.ntot_all(i)) then
349 write (iout,*) "Number of conformations at processor",i,
350 & " differs from that at processor",me,
358 write (iout,*) "Number of conformations read by processors"
361 write (iout,'(8i10)') i,ntot_all(i)
363 write (iout,*) "Calculation terminated."
369 1111 write(iout,*) "Error opening coordinate file ",
370 & intinname(:ilen(intinname))
374 c------------------------------------------------------------------------------
375 subroutine add_new_cconf(jjj,jj,jj_old,icount,Next)
378 include "sizesclu.dat"
379 include "COMMON.CLUSTER"
380 include "COMMON.CONTROL"
381 include "COMMON.CHAIN"
382 include "COMMON.INTERACT"
383 include "COMMON.LOCAL"
384 include "COMMON.IOUNITS"
385 include "COMMON.NAMES"
387 include "COMMON.SBRIDGE"
389 integer i,j,jj,jjj,jj_old,icount,k,kk,l,ii,ib
390 & nn,nn1,inan,Next,itj,chalen
391 double precision etot,energia(0:max_ene)
393 chalen=int((nct-nnt+2)/symetr)
394 call int_from_cart1(.false.)
396 if (vbld(j).lt.2.0d0 .or. vbld(j).gt.5.0d0) then
398 if (itel(j).ne.0 .and. itel(j-1).ne.0) then
399 write (iout,*) "Conformation",jjj,jj+1
400 write (iout,*) "Bad CA-CA bond length",j," ",vbld(j),itel(j),
402 write (iout,*) "The Cartesian geometry is:"
403 write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres)
404 write (iout,'(8f10.5)') ((c(l,k+nres),l=1,3),k=nnt,nct)
405 write (iout,*) "The internal geometry is:"
406 write (iout,'(8f10.4)') (vbld(k),k=nnt+1,nct)
407 write (iout,'(8f10.4)') (vbld(k),k=nres+nnt,nres+nct)
408 write (iout,'(8f10.4)') (rad2deg*theta(k),k=3,nres)
409 write (iout,'(8f10.4)') (rad2deg*phi(k),k=4,nres)
410 write (iout,'(8f10.4)') (rad2deg*alph(k),k=2,nres-1)
411 write (iout,'(8f10.4)') (rad2deg*omeg(k),k=2,nres-1)
413 & "This conformation WILL NOT be added to the database."
421 if (itype(j).ne.10 .and. (vbld(nres+j)-dsc(iabs(itj))).gt.2.0d0)
423 write (iout,*) "Conformation",jjj,jj+1
424 write (iout,*) "Bad CA-SC bond length",j," ",vbld(nres+j)
425 write (iout,*) "The Cartesian geometry is:"
426 write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres)
427 write (iout,'(8f10.5)') ((c(l,k+nres),l=1,3),k=nnt,nct)
428 write (iout,*) "The internal geometry is:"
429 write (iout,'(8f10.4)') (vbld(k),k=nnt+1,nct)
430 write (iout,'(8f10.4)') (vbld(k),k=nres+nnt,nres+nct)
431 write (iout,'(8f10.4)') (rad2deg*theta(k),k=3,nres)
432 write (iout,'(8f10.4)') (rad2deg*phi(k),k=4,nres)
433 write (iout,'(8f10.4)') (rad2deg*alph(k),k=2,nres-1)
434 write (iout,'(8f10.4)') (rad2deg*omeg(k),k=2,nres-1)
436 & "This conformation WILL NOT be added to the database."
441 if (theta(j).le.0.0d0) then
443 & "Zero theta angle(s) in conformation",jjj,jj+1
444 write (iout,*) "The Cartesian geometry is:"
445 write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres)
446 write (iout,'(8f10.5)') ((c(l,k+nres),l=1,3),k=nnt,nct)
447 write (iout,*) "The internal geometry is:"
448 write (iout,'(8f10.4)') (vbld(k),k=nnt+1,nct)
449 write (iout,'(8f10.4)') (vbld(k),k=nres+nnt,nres+nct)
450 write (iout,'(8f10.4)') (rad2deg*theta(k),k=3,nres)
451 write (iout,'(8f10.4)') (rad2deg*phi(k),k=4,nres)
452 write (iout,'(8f10.4)') (rad2deg*alph(k),k=2,nres-1)
453 write (iout,'(8f10.4)') (rad2deg*omeg(k),k=2,nres-1)
455 & "This conformation WILL NOT be added to the database."
458 if (theta(j).gt.179.97*deg2rad) theta(j)=179.97*deg2rad
462 write (iout,*) "Conformation",jjj,jj
463 write (iout,'(8f10.5)') ((c(j,i),j=1,3),i=1,nres)
464 write (iout,'(8f10.5)') ((c(j,i+nres),j=1,3),i=nnt,nct)
465 write (iout,'(8f10.4)') (vbld(k),k=nnt+1,nct)
466 write (iout,'(8f10.4)') (vbld(k),k=nres+nnt,nres+nct)
467 write (iout,'(8f10.4)') (rad2deg*theta(k),k=3,nres)
468 write (iout,'(8f10.4)') (rad2deg*phi(k),k=4,nres)
469 write (iout,'(8f10.4)') (vbld(k+nres),k=nnt,nct)
470 write (iout,'(8f10.4)') (rad2deg*alph(k),k=2,nres-1)
471 write (iout,'(8f10.4)') (rad2deg*omeg(k),k=2,nres-1)
472 write (iout,'(16i5)') nss,(ihpb(k),jhpb(k),k=1,nss)
473 write (iout,'(e15.5,16i5)') entfac(icount+1)
474 c & iscore(icount+1,0)
477 call store_cconf_from_file(jj,icount)
478 if (icount.eq.maxstr_proc) then
480 write (iout,* ) "jj_old",jj_old," jj",jj
482 call write_and_send_cconf(icount,jj_old,jj,Next)
488 c------------------------------------------------------------------------------
489 subroutine store_cconf_from_file(jj,icount)
492 include "sizesclu.dat"
493 include "COMMON.CLUSTER"
494 include "COMMON.CHAIN"
495 include "COMMON.SBRIDGE"
496 include "COMMON.INTERACT"
497 include "COMMON.IOUNITS"
499 integer i,j,jj,icount
500 c Store the conformation that has been read in
503 allcart(j,i,icount)=c(j,i)
508 ihpb_all(i,icount)=ihpb(i)
509 jhpb_all(i,icount)=jhpb(i)
513 c------------------------------------------------------------------------------
514 subroutine write_and_send_cconf(icount,jj_old,jj,Next)
517 include "sizesclu.dat"
523 include "COMMON.CHAIN"
524 include "COMMON.SBRIDGE"
525 include "COMMON.INTERACT"
526 include "COMMON.IOUNITS"
527 include "COMMON.CLUSTER"
529 integer icount,jj_old,jj,Next
530 c Write the structures to a scratch file
532 c Master sends the portion of conformations that have been read in to the neighbor
534 write (iout,*) "Processor",me," entered WRITE_AND_SEND_CONF"
537 call MPI_Send(icount,1,MPI_INTEGER,Next,570,MPI_COMM_WORLD,IERROR)
538 call MPI_Send(nss_all(1),icount,MPI_INTEGER,
539 & Next,571,MPI_COMM_WORLD,IERROR)
540 call MPI_Send(ihpb_all(1,1),icount,MPI_INTEGER,
541 & Next,572,MPI_COMM_WORLD,IERROR)
542 call MPI_Send(jhpb_all(1,1),icount,MPI_INTEGER,
543 & Next,573,MPI_COMM_WORLD,IERROR)
544 call MPI_Send(rmstb(jj_old),icount,MPI_DOUBLE_PRECISION,
545 & Next,577,MPI_COMM_WORLD,IERROR)
546 call MPI_Send(entfac(jj_old),icount,MPI_DOUBLE_PRECISION,
547 & Next,579,MPI_COMM_WORLD,IERROR)
548 call MPI_Send(allcart(1,1,1),3*icount*maxres2,
549 & MPI_REAL,Next,580,MPI_COMM_WORLD,IERROR)
551 call dawrite_ccoords(jj_old,jj,icbase)
554 c------------------------------------------------------------------------------
556 subroutine receive_and_pass_cconf(icount,jj_old,jj,Previous,
560 include "sizesclu.dat"
562 integer IERROR,STATUS(MPI_STATUS_SIZE)
564 include "COMMON.CHAIN"
565 include "COMMON.SBRIDGE"
566 include "COMMON.INTERACT"
567 include "COMMON.IOUNITS"
570 include "COMMON.CLUSTER"
571 integer i,j,k,icount,jj_old,jj,Previous,Next
574 write (iout,*) "Processor",me," entered RECEIVE_AND_PASS_CONF"
577 do while (icount.gt.0)
578 call MPI_Recv(icount,1,MPI_INTEGER,Previous,570,MPI_COMM_WORLD,
580 call MPI_Send(icount,1,MPI_INTEGER,Next,570,MPI_COMM_WORLD,
583 write (iout,*) "Processor",me," icount",icount
585 if (icount.eq.0) return
586 call MPI_Recv(nss_all(1),icount,MPI_INTEGER,
587 & Previous,571,MPI_COMM_WORLD,STATUS,IERROR)
588 call MPI_Send(nss_all(1),icount,MPI_INTEGER,
589 & Next,571,MPI_COMM_WORLD,IERROR)
590 call MPI_Recv(ihpb_all(1,1),icount,MPI_INTEGER,
591 & Previous,572,MPI_COMM_WORLD,STATUS,IERROR)
592 call MPI_Send(ihpb_all(1,1),icount,MPI_INTEGER,
593 & Next,572,MPI_COMM_WORLD,IERROR)
594 call MPI_Recv(jhpb_all(1,1),icount,MPI_INTEGER,
595 & Previous,573,MPI_COMM_WORLD,STATUS,IERROR)
596 call MPI_Send(jhpb_all(1,1),icount,MPI_INTEGER,
597 & Next,573,MPI_COMM_WORLD,IERROR)
598 call MPI_Recv(rmstb(jj_old),icount,MPI_DOUBLE_PRECISION,
599 & Previous,577,MPI_COMM_WORLD,STATUS,IERROR)
600 call MPI_Send(rmstb(jj_old),icount,MPI_DOUBLE_PRECISION,
601 & Next,577,MPI_COMM_WORLD,IERROR)
602 call MPI_Recv(entfac(jj_old),icount,MPI_DOUBLE_PRECISION,
603 & Previous,579,MPI_COMM_WORLD,STATUS,IERROR)
604 call MPI_Send(entfac(jj_old),icount,MPI_DOUBLE_PRECISION,
605 & Next,579,MPI_COMM_WORLD,IERROR)
606 call MPI_Recv(allcart(1,1,1),3*icount*maxres2,
607 & MPI_REAL,Previous,580,MPI_COMM_WORLD,STATUS,IERROR)
608 call MPI_Send(allcart(1,1,1),3*icount*maxres2,
609 & MPI_REAL,Next,580,MPI_COMM_WORLD,IERROR)
611 call dawrite_ccoords(jj_old,jj,icbase)
614 write (iout,*) "Processor",me," received",icount," conformations"
616 write (iout,'(8f10.4)') (allcart(l,k,i),l=1,3,k=1,nres)
617 write (iout,'(8f10.4)')((allcart(l,k,i+nres),l=1,3,k=nnt,nct)
618 write (iout,'(e15.5,16i5)') entfac(i)
625 c------------------------------------------------------------------------------
626 subroutine daread_ccoords(istart_conf,iend_conf)
629 include "sizesclu.dat"
634 include "COMMON.CHAIN"
635 include "COMMON.CLUSTER"
636 include "COMMON.IOUNITS"
637 include "COMMON.INTERACT"
639 include "COMMON.SBRIDGE"
641 integer istart_conf,iend_conf
642 integer i,j,ij,ii,iii
644 character*16 form,acc
647 c Read conformations off a DA scratchfile.
651 write (iout,*) "DAREAD_COORDS"
652 write (iout,*) "istart_conf",istart_conf," iend_conf",iend_conf
653 inquire(unit=icbase,name=nam,recl=len,form=form,access=acc)
654 write (iout,*) "len=",len," form=",form," acc=",acc
655 write (iout,*) "nam=",nam
658 do ii=istart_conf,iend_conf
659 ij = ii - istart_conf + 1
662 write (iout,*) "Reading binary file, record",iii," ii",ii
666 read(icbase,rec=iii) ((allcart(j,i,ij),j=1,3),i=1,nres),
667 & ((allcart(j,i,ij),j=1,3),i=nnt+nres,nct+nres),
668 c & nss_all(ij),(ihpb_all(i,ij),jhpb_all(i,ij),i=1,nss),
669 & entfac(ii),rmstb(ii)
671 read(icbase,rec=iii) ((allcart(j,i,ij),j=1,3),i=1,nres),
672 & ((allcart(j,i,ij),j=1,3),i=nnt+nres,nct+nres),
673 & nss_all(ij),(ihpb_all(i,ij),jhpb_all(i,ij),i=1,nss),
674 & entfac(ii),rmstb(ii)
677 write (iout,*) ii,iii,ij,entfac(ii)
678 write (iout,'(8f10.5)') ((allcart(j,i,ij),j=1,3),i=1,nres)
679 write (iout,'(8f10.4)') ((allcart(j,i,ij),j=1,3),
680 & i=nnt+nres,nct+nres)
681 write (iout,'(2e15.5)') entfac(ij)
682 write (iout,'(16i5)') nss_all(ij),(ihpb_all(i,ij),
683 & jhpb_all(i,ij),i=1,nss)
688 write (iout,*) "just before leave"
692 c------------------------------------------------------------------------------
693 subroutine dawrite_ccoords(istart_conf,iend_conf,unit_out)
696 include "sizesclu.dat"
701 include "COMMON.CHAIN"
702 include "COMMON.INTERACT"
703 include "COMMON.IOUNITS"
705 include "COMMON.SBRIDGE"
707 include "COMMON.CLUSTER"
708 integer istart_conf,iend_conf
709 integer i,j,ii,ij,iii,unit_out
711 character*16 form,acc
714 c Write conformations to a DA scratchfile.
717 write (iout,*) "DAWRITE_COORDS"
718 write (iout,*) "istart_conf",istart_conf," iend_conf",iend_conf
719 write (iout,*) "lenrec",lenrec
720 inquire(unit=unit_out,name=nam,recl=len,form=form,access=acc)
721 write (iout,*) "len=",len," form=",form," acc=",acc
722 write (iout,*) "nam=",nam
725 do ii=istart_conf,iend_conf
727 ij = ii - istart_conf + 1
729 write (iout,*) "Writing binary file, record",iii," ii",ii
733 write(unit_out,rec=iii) ((allcart(j,i,ij),j=1,3),i=1,nres),
734 & ((allcart(j,i,ij),j=1,3),i=nnt+nres,nct+nres),
735 c & nss_all(ij),(ihpb_all(i,ij),jhpb_all(i,ij),i=1,nss_all(ij))
736 & entfac(ii),rmstb(ii)
738 write(unit_out,rec=iii) ((allcart(j,i,ij),j=1,3),i=1,nres),
739 & ((allcart(j,i,ij),j=1,3),i=nnt+nres,nct+nres),
740 & nss_all(ij),(ihpb_all(i,ij),jhpb_all(i,ij),i=1,nss_all(ij)),
741 & entfac(ii),rmstb(ii)
744 write (iout,'(8f10.5)') ((allcart(j,i,ij),j=1,3),i=1,nres)
745 write (iout,'(8f10.4)') ((allcart(j,i,ij),j=1,3),i=nnt+nres,
747 write (iout,'(2e15.5)') entfac(ij)
748 write (iout,'(16i5)') nss_all(ij),(ihpb(i,ij),jhpb(i,ij),i=1,