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 cc call xdrfint_(ixdrf, idssb(j), iret)
223 cc if (iret.eq.0) goto 101
224 cc call xdrfint_(ixdrf, jdssb(j), iret)
225 cc if (iret.eq.0) goto 101
226 cc idssb(j)=idssb(j)-nres
227 cc jdssb(j)=jdssb(j)-nres
229 call xdrfint_(ixdrf, ihpb(j), iret)
230 if (iret.eq.0) goto 101
231 call xdrfint_(ixdrf, jhpb(j), iret)
232 if (iret.eq.0) goto 101
235 call xdrffloat_(ixdrf,reini,iret)
236 if (iret.eq.0) goto 101
237 call xdrffloat_(ixdrf,refree,iret)
238 if (iret.eq.0) goto 101
239 call xdrffloat_(ixdrf,rmsdev,iret)
240 if (iret.eq.0) goto 101
241 call xdrfint_(ixdrf,iscor,iret)
242 if (iret.eq.0) goto 101
244 c write (iout,*) "calling xdrf3dfcoord"
245 call xdrf3dfcoord(ixdrf, csingle, itmp, prec, iret)
246 c write (iout,*) "iret",iret
248 if (iret.eq.0) goto 101
249 call xdrfint(ixdrf, nss, iret)
250 c write (iout,*) "iret",iret
251 c write (iout,*) "nss",nss
253 if (iret.eq.0) goto 101
256 cc call xdrfint(ixdrf, idssb(k), iret)
257 cc if (iret.eq.0) goto 101
258 cc call xdrfint(ixdrf, jdssb(k), iret)
259 cc if (iret.eq.0) goto 101
260 cc idssb(k)=idssb(k)-nres
261 cc jdssb(k)=jdssb(k)-nres
262 cc write(iout,*) "TUTU", idssb(k),jdssb(k)
264 call xdrfint(ixdrf, ihpb(k), iret)
265 if (iret.eq.0) goto 101
266 call xdrfint(ixdrf, jhpb(k), iret)
267 if (iret.eq.0) goto 101
270 call xdrffloat(ixdrf,reini,iret)
271 if (iret.eq.0) goto 101
272 call xdrffloat(ixdrf,refree,iret)
273 if (iret.eq.0) goto 101
274 call xdrffloat(ixdrf,rmsdev,iret)
275 if (iret.eq.0) goto 101
276 call xdrfint(ixdrf,iscor,iret)
277 if (iret.eq.0) goto 101
280 cc write(iout,*) 'reini=', reini, jj+1
281 entfac(jj+1)=dble(refree)
282 cc write(iout,*) 'refree=', refree,jj+1
291 c(l,nres+k)=csingle(l,nres+k-nnt+1)
296 write (iout,'(5hREAD ,i5,3f15.4,i10)')
297 & jj+1,energy(jj+1),entfac(jj+1),
299 write (iout,*) "Conformation",jjj+1,jj+1
300 write (iout,'(8f10.5)') ((c(j,i),j=1,3),i=1,nres)
301 write (iout,'(8f10.5)') ((c(j,i+nres),j=1,3),i=nnt,nct)
304 call add_new_cconf(jjj,jj,jj_old,icount,Next)
307 write (iout,*) i-1," conformations read from DA file ",
308 & intinname(:ilen(intinname))
309 write (iout,*) jj," conformations read so far"
313 #if (defined(AIX) && !defined(JUBL))
314 call xdrfclose_(ixdrf, iret)
316 call xdrfclose(ixdrf, iret)
321 write (iout,*) "jj_old",jj_old," jj",jj
323 call write_and_send_cconf(icount,jj_old,jj,Next)
324 call MPI_Send(0,1,MPI_INTEGER,Next,570,
325 & MPI_COMM_WORLD,IERROR)
328 call write_and_send_cconf(icount,jj_old,jj,Next)
330 t_acq = tcpu() - t_acq
332 write (iout,*) "Processor",me,
333 & " time for conformation read/send",t_acq
335 c A worker gets the confs from the master and sends them to its neighbor
337 call receive_and_pass_cconf(icount,jj_old,jj,
339 t_acq = tcpu() - t_acq
346 write(iout,*)"A total of",ncon," conformations read."
349 c Check if everyone has the same number of conformations
350 call MPI_Allgather(ncon,1,MPI_INTEGER,
351 & ntot_all(0),1,MPI_INTEGER,MPI_Comm_World,IERROR)
355 if (ncon.ne.ntot_all(i)) then
356 write (iout,*) "Number of conformations at processor",i,
357 & " differs from that at processor",me,
365 write (iout,*) "Number of conformations read by processors"
368 write (iout,'(8i10)') i,ntot_all(i)
370 write (iout,*) "Calculation terminated."
376 1111 write(iout,*) "Error opening coordinate file ",
377 & intinname(:ilen(intinname))
381 c------------------------------------------------------------------------------
382 subroutine add_new_cconf(jjj,jj,jj_old,icount,Next)
385 include "sizesclu.dat"
386 include "COMMON.CLUSTER"
387 include "COMMON.CHAIN"
388 include "COMMON.INTERACT"
389 include "COMMON.LOCAL"
390 include "COMMON.IOUNITS"
391 include "COMMON.NAMES"
393 include "COMMON.SBRIDGE"
395 integer i,j,jj,jjj,jj_old,icount,k,kk,l,ii,ib
396 & nn,nn1,inan,Next,itj
397 double precision etot,energia(0:max_ene)
399 call int_from_cart1(.false.)
401 if (vbld(j).lt.2.0d0 .or. vbld(j).gt.5.0d0) then
402 write (iout,*) "Conformation",jjj,jj+1
403 write (iout,*) "Bad CA-CA bond length",j," ",vbld(j)
404 write (iout,*) "The Cartesian geometry is:"
405 write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres)
406 write (iout,'(8f10.5)') ((c(l,k+nres),l=1,3),k=nnt,nct)
407 write (iout,*) "The internal geometry is:"
408 write (iout,'(8f10.4)') (vbld(k),k=nnt+1,nct)
409 write (iout,'(8f10.4)') (vbld(k),k=nres+nnt,nres+nct)
410 write (iout,'(8f10.4)') (rad2deg*theta(k),k=3,nres)
411 write (iout,'(8f10.4)') (rad2deg*phi(k),k=4,nres)
412 write (iout,'(8f10.4)') (rad2deg*alph(k),k=2,nres-1)
413 write (iout,'(8f10.4)') (rad2deg*omeg(k),k=2,nres-1)
415 & "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),
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.
650 write (iout,*) "DAREAD_COORDS"
651 write (iout,*) "istart_conf",istart_conf," iend_conf",iend_conf
652 inquire(unit=icbase,name=nam,recl=len,form=form,access=acc)
653 write (iout,*) "len=",len," form=",form," acc=",acc
654 write (iout,*) "nam=",nam
657 do ii=istart_conf,iend_conf
658 ij = ii - istart_conf + 1
661 write (iout,*) "Reading binary file, record",iii," ii",ii
665 read(icbase,rec=iii) ((allcart(j,i,ij),j=1,3),i=1,nres),
666 & ((allcart(j,i,ij),j=1,3),i=nnt+nres,nct+nres),
667 c & nss_all(ij),(ihpb_all(i,ij),jhpb_all(i,ij),i=1,nss),
668 & entfac(ii),rmstb(ii)
670 read(icbase,rec=iii) ((allcart(j,i,ij),j=1,3),i=1,nres),
671 & ((allcart(j,i,ij),j=1,3),i=nnt+nres,nct+nres),
672 & nss_all(ij),(ihpb_all(i,ij),jhpb_all(i,ij),i=1,nss),
673 & entfac(ii),rmstb(ii)
676 write (iout,*) ii,iii,ij,entfac(ii)
677 write (iout,'(8f10.5)') ((allcart(j,i,ij),j=1,3),i=1,nres)
678 write (iout,'(8f10.4)') ((allcart(j,i,ij),j=1,3),
679 & i=nnt+nres,nct+nres)
680 write (iout,'(2e15.5)') entfac(ij)
681 write (iout,'(16i5)') nss_all(ij),(ihpb_all(i,ij),
682 & jhpb_all(i,ij),i=1,nss)
688 c------------------------------------------------------------------------------
689 subroutine dawrite_ccoords(istart_conf,iend_conf,unit_out)
692 include "sizesclu.dat"
697 include "COMMON.CHAIN"
698 include "COMMON.INTERACT"
699 include "COMMON.IOUNITS"
701 include "COMMON.SBRIDGE"
703 include "COMMON.CLUSTER"
704 integer istart_conf,iend_conf
705 integer i,j,ii,ij,iii,unit_out
707 character*16 form,acc
710 c Write conformations to a DA scratchfile.
713 write (iout,*) "DAWRITE_COORDS"
714 write (iout,*) "istart_conf",istart_conf," iend_conf",iend_conf
715 write (iout,*) "lenrec",lenrec
716 inquire(unit=unit_out,name=nam,recl=len,form=form,access=acc)
717 write (iout,*) "len=",len," form=",form," acc=",acc
718 write (iout,*) "nam=",nam
721 do ii=istart_conf,iend_conf
723 ij = ii - istart_conf + 1
725 write (iout,*) "Writing binary file, record",iii," ii",ii
729 write(unit_out,rec=iii) ((allcart(j,i,ij),j=1,3),i=1,nres),
730 & ((allcart(j,i,ij),j=1,3),i=nnt+nres,nct+nres),
731 c & nss_all(ij),(ihpb_all(i,ij),jhpb_all(i,ij),i=1,nss_all(ij))
732 & entfac(ii),rmstb(ii)
734 write(unit_out,rec=iii) ((allcart(j,i,ij),j=1,3),i=1,nres),
735 & ((allcart(j,i,ij),j=1,3),i=nnt+nres,nct+nres),
736 & nss_all(ij),(ihpb_all(i,ij),jhpb_all(i,ij),i=1,nss_all(ij)),
737 & entfac(ii),rmstb(ii)
740 write (iout,'(8f10.5)') ((allcart(j,i,ij),j=1,3),i=1,nres)
741 write (iout,'(8f10.4)') ((allcart(j,i,ij),j=1,3),i=nnt+nres,
743 write (iout,'(2e15.5)') entfac(ij)
744 write (iout,'(16i5)') nss_all(ij),(ihpb(i,ij),jhpb(i,ij),i=1,