1 subroutine cxread(nazwa,ii,jj,kk,ll,mm,iR,ib,iparm,*)
2 implicit real*8 (a-h,o-z)
4 include 'DIMENSIONS.ZSCOPT'
5 include 'DIMENSIONS.FREE'
11 parameter (MaxTraj=2050)
12 include 'COMMON.CHAIN'
13 include 'COMMON.INTERACT'
14 include 'COMMON.NAMES'
15 include 'COMMON.IOUNITS'
16 include 'COMMON.HEADER'
17 include 'COMMON.SBRIDGE'
18 include 'COMMON.PROTFILES'
19 include 'COMMON.OBCINKA'
24 character*64 nazwa,bprotfile_temp
25 real*4 rtime,rpotE,ruconst,rt_bath,rprop(maxQ)
27 integer iret,itmp,itraj,ntraj
28 real xoord(3,maxres2+2),prec
29 integer nstep(0:MaxTraj-1)
32 integer ii,jj(maxslice),kk(maxslice),ll(maxslice),mm(maxslice)
33 integer is(MaxSlice),ie(MaxSlice),nrec_slice
34 double precision ts(MaxSlice),te(MaxSlice),time_slice
38 character*256 pdbfilename
40 call set_slices(is,ie,ts,te,iR,ib,iparm)
51 #if (defined(AIX) && !defined(JUBL))
52 call xdrfopen_(ixdrf,nazwa, "r", iret)
54 call xdrfopen(ixdrf,nazwa, "r", iret)
56 if (iret.eq.0) return1
59 call opentmp(islice1,ientout,bprotfile_temp)
63 #if (defined(AIX) && !defined(JUBL))
65 write (iout,*) "ii",ii," itraj",itraj," it",it
67 call xdrffloat_(ixdrf, rtime, iret)
68 call xdrffloat_(ixdrf, rpotE, iret)
70 write (iout,*) "rtime",rtime," rpotE",rpotE," iret",iret
73 call xdrffloat_(ixdrf, ruconst, iret)
74 call xdrffloat_(ixdrf, rt_bath, iret)
75 call xdrfint_(ixdrf, nss, iret)
77 write (iout,*) "ruconst",ruconst," rt_bath",rt_bath," nss",nss
80 call xdrfint_(ixdrf, ihpb(j), iret)
81 call xdrfint_(ixdrf, jhpb(j), iret)
83 call xdrfint_(ixdrf, nprop, iret)
84 if (umbrella(iparm) .or. read_iset(iparm) .or. hamil_rep)
85 & call xdrfint(ixdrf, iset, iret)
87 call xdrffloat_(ixdrf, rprop(i), iret)
91 write (iout,*) "ii",ii," itraj",itraj," it",it
93 call xdrffloat(ixdrf, rtime, iret)
94 call xdrffloat(ixdrf, rpotE, iret)
96 write (iout,*) "rtime",rtime," rpotE",rpotE," iret",iret
99 call xdrffloat(ixdrf, ruconst, iret)
100 call xdrffloat(ixdrf, rt_bath, iret)
101 call xdrfint(ixdrf, nss, iret)
103 write (iout,*) "ruconst",ruconst," rt_bath",rt_bath," nss",nss
106 call xdrfint(ixdrf, ihpb(j), iret)
107 call xdrfint(ixdrf, jhpb(j), iret)
109 call xdrfint(ixdrf, nprop, iret)
110 c write (iout,*) "nprop",nprop
111 if (it.gt.0 .and. nprop.ne.nprop_prev) then
112 write (iout,*) "Warning previous nprop",nprop_prev,
119 if (umbrella(iparm) .or. read_iset(iparm) .or. hamil_rep)
120 & call xdrfint(ixdrf, iset, iret)
122 call xdrffloat(ixdrf, rprop(i), iret)
126 itraj=mod(it,totraj(iR,iparm))
127 if (iset.eq.0) iset = 1
130 if (itraj.gt.ntraj) ntraj=itraj
131 nstep(itraj)=nstep(itraj)+1
132 c rprop(2)=dsqrt(rprop(2))
133 c rprop(3)=dsqrt(rprop(3))
135 write (iout,*) "umbrella ",umbrella
136 write (iout,*) rtime,rpotE,rt_bath,nss,
137 & (ihpb(j),jhpb(j),j=1,nss),(rprop(j),j=1,nprop)
138 write (iout,*) "nprop",nprop," iset",iset," myparm",myparm
144 #if (defined(AIX) && !defined(JUBL))
145 call xdrf3dfcoord_(ixdrf, xoord, itmp, prec, iret)
147 call xdrf3dfcoord(ixdrf, xoord, itmp, prec, iret)
150 write (iout,'(10f8.3)') ((xoord(j,i),j=1,3),i=1,itmp)
153 if (itmp .ne. nres + nct - nnt + 1) then
154 write (iout,*) "Error: inconsistent sizes",itmp,nres+nct-nnt+1
160 c write (iout,*) "calling slice"
162 islice=slice(nstep(itraj),time,is,ie,ts,te)
163 c write (iout,*) "islice",islice
173 c(j,i+nres+nnt-1)=xoord(j,i+nres)
177 if (islice.gt.0 .and. islice.le.nslice .and. (.not.separate_parset
178 & .or. iset.eq.myparm)) then
180 kk(islice)=kk(islice)+1
181 mm(islice)=mm(islice)+1
182 if (mod(nstep(itraj),isampl(iparm)).eq.0 .and.
183 & conf_check(ll(islice)+1,1)) then
184 if (replica(iparm)) then
185 rt_bath=1.0d0/(rt_bath*1.987D-3)
187 if (abs(real(beta_h(i,iparm))-rt_bath).lt.1.0e-4) then
193 if (i.gt.nT_h(iparm)) then
194 write (iout,*) "Error - temperature of conformation",
195 & ii,1.0d0/(rt_bath*1.987D-3),
196 & " does not match any of the list"
198 & 1.0d0/(rt_bath*1.987D-3),
199 & (1.0d0/(beta_h(i,iparm)*1.987D-3),i=1,nT_h(iparm))
202 c call MPI_Abort(MPI_COMM_WORLD,IERROR,ERRCODE)
204 kk(islice)=kk(islice)-1
205 mm(islice)=mm(islice)-1
213 jj(islice)=jj(islice)+1
214 if (umbrella(iparm)) then
215 snk(iset,iib,iparm,islice)=snk(iset,iib,iparm,islice)+1
216 else if (hamil_rep) then
217 snk(1,iib,iparm,islice)=snk(1,iib,iparm,islice)+1
219 snk(iR,iib,iparm,islice)=snk(iR,iib,iparm,islice)+1
221 ll(islice)=ll(islice)+1
223 write (iout,*) "Writing conformation, record",ll(islice)
224 write (iout,*) "ib",ib," iib",iib
225 write (iout,*) "ntraj",ntraj," itraj",itraj,
226 & " nstep",nstep(itraj)
227 write (iout,*) "pote",rpotE," time",rtime
228 c if (replica(iparm)) then
229 c write (iout,*) "TEMP",1.0d0/(rt_bath*1.987D-3)
230 c write (iout,*) "TEMP list"
232 c & (1.0d0/(beta_h(i,iparm)*1.987D-3),i=1,nT_h(iparm))
234 write (iout,*) "iparm",iparm," ib",ib," iR",iR," nQ",nQ
235 c write (iout,*) "nres",nres," nnt",nnt," nct",nct," nss",nss
236 c write (iout,*) "length",nres*4+(nct-nnt+1)*4+4+2*nss*4
239 if (islice.ne.islice1) then
240 c write (iout,*) "islice",islice," islice1",islice1
242 c write (iout,*) "Closing file ",
243 c & bprotfile_temp(:ilen(bprotfile_temp))
244 call opentmp(islice,ientout,bprotfile_temp)
245 c write (iout,*) "Opening file ",
246 c & bprotfile_temp(:ilen(bprotfile_temp))
249 if (umbrella(iparm)) then
250 write(ientout,rec=ll(islice))
251 & ((xoord(l,k),l=1,3),k=1,nres),
252 & ((xoord(l,k),l=1,3),k=nres+1,nres+nct-nnt+1),
253 & nss,(ihpb(k),jhpb(k),k=1,nss),
254 & rpotE+0.0d0,efree,rmsdev,(rprop(i)+0.0d0,i=1,nQ),
256 else if (hamil_rep) then
257 write(ientout,rec=ll(islice))
258 & ((xoord(l,k),l=1,3),k=1,nres),
259 & ((xoord(l,k),l=1,3),k=nres+1,nres+nct-nnt+1),
260 & nss,(ihpb(k),jhpb(k),k=1,nss),
261 & rpotE+0.0d0,efree,rmsdev,(rprop(i)+0.0d0,i=1,nQ),
264 write(ientout,rec=ll(islice))
265 & ((xoord(l,k),l=1,3),k=1,nres),
266 & ((xoord(l,k),l=1,3),k=nres+1,nres+nct-nnt+1),
267 & nss,(ihpb(k),jhpb(k),k=1,nss),
268 & rpotE+0.0d0,efree,rmsdev,(rprop(i)+0.0d0,i=1,nQ),
273 if (me.eq.Master) then
275 write (iout,*) "PDBOUT"
276 write (iout,*) "temperature",1.0d0/(rt_bath*1.987D-3)
278 write (lt_bath,'(f4.0)') 1.0d0/(rt_bath*1.987D-3)
279 write (iout,*) "lt_bath ",lt_bath
280 pdbfilename=prefix(:ilen(prefix))//"_"//lt_bath//"pdb"
281 write (iout,*) "pdb ",pdbfilename
283 open(ipdb,file=pdbfilename,position="append")
284 c write (tytul,'("Conformation",i10," T=",f5.1)')
285 c & kk(islice),rt_bath
286 call pdbout(kk(islice),1.0d0/(rt_bath*1.987D-3),
287 & efree+0.0d0,rpotE+0.0d0,efree+0.0d0,rmsdev+0.0d0)
294 call int_from_cart1(.false.)
295 write (iout,*) "Writing conformation, record",ll(islice)
296 write (iout,*) "Cartesian coordinates"
297 write (iout,'(8f10.5)') ((c(j,i),j=1,3),i=1,nres)
298 write (iout,'(8f10.5)') ((c(j,i+nres),j=1,3),i=nnt,nct)
299 write (iout,*) "Internal coordinates"
300 write (iout,'(8f10.4)') (vbld(k),k=nnt+1,nct)
301 write (iout,'(8f10.4)') (vbld(k),k=nres+nnt,nres+nct)
302 write (iout,'(8f10.4)') (rad2deg*theta(k),k=3,nres)
303 write (iout,'(8f10.4)') (rad2deg*phi(k),k=4,nres)
304 write (iout,'(8f10.4)') (rad2deg*alph(k),k=2,nres-1)
305 write (iout,'(8f10.4)') (rad2deg*omeg(k),k=2,nres-1)
306 write (iout,'(16i5)') nss,(ihpb(k),jhpb(k),k=1,nss)
307 c write (iout,'(8f10.5)') (rprop(j),j=1,nQ)
308 write (iout,'(16i5)') iscor
318 #if (defined(AIX) && !defined(JUBL))
319 call xdrfclose_(ixdrf, iret)
321 call xdrfclose(ixdrf, iret)
323 write (iout,'(i10," trajectories found in file.")') ntraj+1
324 write (iout,'(a)') "Numbers of steps in trajectories:"
325 write (iout,'(8i10)') (nstep(i),i=0,ntraj)
326 write (iout,*) ii," conformations read from file",
327 & nazwa(:ilen(nazwa))
329 write (iout,*) mm(islice)," conformations read so far, slice",
331 write (iout,*) ll(islice),
332 & " conformations stored so far, slice",islice