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'
7 parameter (MaxTraj=2050)
9 include 'COMMON.INTERACT'
10 include 'COMMON.NAMES'
11 include 'COMMON.IOUNITS'
12 include 'COMMON.HEADER'
13 include 'COMMON.SBRIDGE'
14 include 'COMMON.PROTFILES'
15 include 'COMMON.OBCINKA'
20 character*64 nazwa,bprotfile_temp
21 real*4 rtime,rpotE,ruconst,rt_bath,rprop(maxQ)
23 integer iret,itmp,itraj,ntraj
24 real xoord(3,maxres2+2),prec
25 integer nstep(0:MaxTraj-1)
28 integer ii,jj(maxslice),kk(maxslice),ll(maxslice),mm(maxslice)
29 integer is(MaxSlice),ie(MaxSlice),nrec_slice
30 double precision ts(MaxSlice),te(MaxSlice),time_slice
33 call set_slices(is,ie,ts,te,iR,ib,iparm)
44 #if (defined(AIX) && !defined(JUBL))
45 call xdrfopen_(ixdrf,nazwa, "r", iret)
47 call xdrfopen(ixdrf,nazwa, "r", iret)
49 if (iret.eq.0) return1
52 call opentmp(islice1,ientout,bprotfile_temp)
56 #if (defined(AIX) && !defined(JUBL))
58 write (iout,*) "ii",ii," itraj",itraj," it",it
60 call xdrffloat_(ixdrf, rtime, iret)
61 call xdrffloat_(ixdrf, rpotE, iret)
63 write (iout,*) "rtime",rtime," rpotE",rpotE," iret",iret
66 call xdrffloat_(ixdrf, ruconst, iret)
67 call xdrffloat_(ixdrf, rt_bath, iret)
68 call xdrfint_(ixdrf, nss, iret)
70 write (iout,*) "ruconst",ruconst," rt_bath",rt_bath," nss",nss
73 call xdrfint_(ixdrf, ihpb(j), iret)
74 call xdrfint_(ixdrf, jhpb(j), iret)
76 call xdrfint_(ixdrf, nprop, iret)
77 if (umbrella(iparm) .or. read_iset(iparm) .or. hamil_rep)
78 & call xdrfint(ixdrf, iset, iret)
80 call xdrffloat_(ixdrf, rprop(i), iret)
84 write (iout,*) "ii",ii," itraj",itraj," it",it
86 call xdrffloat(ixdrf, rtime, iret)
87 call xdrffloat(ixdrf, rpotE, iret)
89 write (iout,*) "rtime",rtime," rpotE",rpotE," iret",iret
92 call xdrffloat(ixdrf, ruconst, iret)
93 call xdrffloat(ixdrf, rt_bath, iret)
94 call xdrfint(ixdrf, nss, iret)
96 write (iout,*) "ruconst",ruconst," rt_bath",rt_bath," nss",nss
99 call xdrfint(ixdrf, ihpb(j), iret)
100 call xdrfint(ixdrf, jhpb(j), iret)
102 call xdrfint(ixdrf, nprop, iret)
104 write (iout,*) "nprop",nprop
107 if (it.gt.0 .and. nprop.ne.nprop_prev) then
108 write (iout,*) "Warning previous nprop",nprop_prev,
114 if (umbrella(iparm) .or. read_iset(iparm) .or. hamil_rep)
115 & call xdrfint(ixdrf, iset, iret)
117 call xdrffloat(ixdrf, rprop(i), iret)
120 write (iout,*) "rprop",(rprop(i),i=1,nprop)
125 itraj=mod(it,totraj(iR,iparm))
126 if (iset.eq.0) iset = 1
129 if (itraj.gt.ntraj) ntraj=itraj
130 nstep(itraj)=nstep(itraj)+1
131 c rprop(2)=dsqrt(rprop(2))
132 c rprop(3)=dsqrt(rprop(3))
134 write (iout,*) "umbrella ",umbrella
135 write (iout,*) rtime,rpotE,rt_bath,nss,
136 & (ihpb(j),jhpb(j),j=1,nss),(rprop(j),j=1,nprop)
137 write (iout,*) "nprop",nprop," iset",iset," myparm",myparm
143 #if (defined(AIX) && !defined(JUBL))
144 call xdrf3dfcoord_(ixdrf, xoord, itmp, prec, iret)
146 call xdrf3dfcoord(ixdrf, xoord, itmp, prec, iret)
149 write (iout,'(10f8.3)') ((xoord(j,i),j=1,3),i=1,itmp)
152 if (itmp .ne. nres + nct - nnt + 1) then
153 write (iout,*) "Error: inconsistent sizes",itmp,nres+nct-nnt+1
160 write (iout,*) "calling slice"
163 islice=slice(nstep(itraj),time,is,ie,ts,te)
165 write (iout,*) "islice",islice
175 c(j,i+nres+nnt-1)=xoord(j,i+nres)
179 c write (iout,*) "islice",islice," nslice",nslice,
180 c & " separate_parset",separate_parset," iset",iset," myparm",myparm
182 if (islice.gt.0 .and. islice.le.nslice .and. (.not.separate_parset
183 & .or. iset.eq.myparm)) then
185 kk(islice)=kk(islice)+1
186 mm(islice)=mm(islice)+1
188 write (iout,*) "islice",islice," kk",kk(islice)," mm",mm(islice)
189 write (iout,*) "itraj",itraj," nstep",nstep(itraj),
190 & " iparm",iparm," isampl",isampl(iparm)
192 write (iout,*) "islice",islice," ll",ll(islice)," conf_check ",
193 & conf_check(ll(islice)+1,1)
196 if (mod(nstep(itraj),isampl(iparm)).eq.0 .and.
197 & conf_check(ll(islice)+1,1)) then
198 if (replica(iparm)) then
199 rt_bath=1.0d0/(rt_bath*1.987D-3)
201 if (abs(real(beta_h(i,iparm))-rt_bath).lt.1.0e-4) then
207 if (i.gt.nT_h(iparm)) then
208 write (iout,*) "Error - temperature of conformation",
209 & ii,1.0d0/(rt_bath*1.987D-3),
210 & " does not match any of the list"
212 & 1.0d0/(rt_bath*1.987D-3),
213 & (1.0d0/(beta_h(i,iparm)*1.987D-3),i=1,nT_h(iparm))
216 c call MPI_Abort(MPI_COMM_WORLD,IERROR,ERRCODE)
218 kk(islice)=kk(islice)-1
219 mm(islice)=mm(islice)-1
227 jj(islice)=jj(islice)+1
228 write (iout,*) "islice",islice," jj",jj(islice)
230 if (umbrella(iparm)) then
231 snk(iset,iib,iparm,islice)=snk(iset,iib,iparm,islice)+1
232 else if (hamil_rep) then
233 snk(1,iib,iparm,islice)=snk(1,iib,iparm,islice)+1
235 snk(iR,iib,iparm,islice)=snk(iR,iib,iparm,islice)+1
237 ll(islice)=ll(islice)+1
239 write (iout,*) "Writing conformation, record",ll(islice)
240 write (iout,*) "ib",ib," iib",iib
241 write (iout,*) "ntraj",ntraj," itraj",itraj,
242 & " nstep",nstep(itraj)
243 write (iout,*) "pote",rpotE," time",rtime
244 c if (replica(iparm)) then
245 c write (iout,*) "TEMP",1.0d0/(rt_bath*1.987D-3)
246 c write (iout,*) "TEMP list"
248 c & (1.0d0/(beta_h(i,iparm)*1.987D-3),i=1,nT_h(iparm))
250 write (iout,*) "iparm",iparm," ib",ib," iR",iR," nQ",nQ
251 c write (iout,*) "nres",nres," nnt",nnt," nct",nct," nss",nss
252 c write (iout,*) "length",nres*4+(nct-nnt+1)*4+4+2*nss*4
255 if (islice.ne.islice1) then
256 c write (iout,*) "islice",islice," islice1",islice1
258 c write (iout,*) "Closing file ",
259 c & bprotfile_temp(:ilen(bprotfile_temp))
260 call opentmp(islice,ientout,bprotfile_temp)
261 c write (iout,*) "Opening file ",
262 c & bprotfile_temp(:ilen(bprotfile_temp))
265 if (umbrella(iparm)) then
266 write(ientout,rec=ll(islice))
267 & ((xoord(l,k),l=1,3),k=1,nres),
268 & ((xoord(l,k),l=1,3),k=nres+1,nres+nct-nnt+1),
269 & nss,(ihpb(k),jhpb(k),k=1,nss),
270 & rpotE+0.0d0,efree,rmsdev,(rprop(i)+0.0d0,i=1,nQ),
272 else if (hamil_rep) then
273 write(ientout,rec=ll(islice))
274 & ((xoord(l,k),l=1,3),k=1,nres),
275 & ((xoord(l,k),l=1,3),k=nres+1,nres+nct-nnt+1),
276 & nss,(ihpb(k),jhpb(k),k=1,nss),
277 & rpotE+0.0d0,efree,rmsdev,(rprop(i)+0.0d0,i=1,nQ),
280 write(ientout,rec=ll(islice))
281 & ((xoord(l,k),l=1,3),k=1,nres),
282 & ((xoord(l,k),l=1,3),k=nres+1,nres+nct-nnt+1),
283 & nss,(ihpb(k),jhpb(k),k=1,nss),
284 & rpotE+0.0d0,efree,rmsdev,(rprop(i)+0.0d0,i=1,nQ),
288 call int_from_cart1(.false.)
289 write (iout,*) "Writing conformation, record",ll(islice)
290 write (iout,*) "Cartesian coordinates"
291 write (iout,'(8f10.5)') ((c(j,i),j=1,3),i=1,nres)
292 write (iout,'(8f10.5)') ((c(j,i+nres),j=1,3),i=nnt,nct)
293 write (iout,*) "Internal coordinates"
294 write (iout,'(8f10.4)') (vbld(k),k=nnt+1,nct)
295 write (iout,'(8f10.4)') (vbld(k),k=nres+nnt,nres+nct)
296 write (iout,'(8f10.4)') (rad2deg*theta(k),k=3,nres)
297 write (iout,'(8f10.4)') (rad2deg*phi(k),k=4,nres)
298 write (iout,'(8f10.4)') (rad2deg*alph(k),k=2,nres-1)
299 write (iout,'(8f10.4)') (rad2deg*omeg(k),k=2,nres-1)
300 write (iout,'(16i5)') nss,(ihpb(k),jhpb(k),k=1,nss)
301 c write (iout,'(8f10.5)') (rprop(j),j=1,nQ)
302 write (iout,'(16i5)') iscor
312 #if (defined(AIX) && !defined(JUBL))
313 call xdrfclose_(ixdrf, iret)
315 call xdrfclose(ixdrf, iret)
317 write (iout,'(i10," trajectories found in file.")') ntraj+1
318 write (iout,'(a)') "Numbers of steps in trajectories:"
319 write (iout,'(8i10)') (nstep(i),i=0,ntraj)
320 write (iout,*) ii," conformations read from file",
321 & nazwa(:ilen(nazwa))
323 write (iout,*) mm(islice)," conformations read so far, slice",
325 write (iout,*) ll(islice),
326 & " conformations stored so far, slice",islice