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)
8 include 'COMMON.CONTROL'
10 include 'COMMON.INTERACT'
11 include 'COMMON.NAMES'
12 include 'COMMON.IOUNITS'
13 include 'COMMON.HEADER'
14 include 'COMMON.SBRIDGE'
15 include 'COMMON.PROTFILES'
16 include 'COMMON.OBCINKA'
21 character*64 nazwa,bprotfile_temp
22 real*4 rtime,rpotE,ruconst,rt_bath,rprop(maxQ)
24 integer iret,itmp,itraj,ntraj
25 real xoord(3,maxres2+2),prec
26 integer nstep(0:MaxTraj-1)
29 integer ii,jj(maxslice),kk(maxslice),ll(maxslice),mm(maxslice)
30 integer is(MaxSlice),ie(MaxSlice),nrec_slice
31 double precision ts(MaxSlice),te(MaxSlice),time_slice
34 call set_slices(is,ie,ts,te,iR,ib,iparm)
45 #if (defined(AIX) && !defined(JUBL))
46 call xdrfopen_(ixdrf,nazwa, "r", iret)
48 call xdrfopen(ixdrf,nazwa, "r", iret)
50 if (iret.eq.0) return1
53 call opentmp(islice1,ientout,bprotfile_temp)
57 #if (defined(AIX) && !defined(JUBL))
58 call xdrffloat_(ixdrf, rtime, iret)
59 c print *,"rtime",rtime," iret",iret
60 call xdrffloat_(ixdrf, rpotE, iret)
61 c write (iout,*) "rpotE",rpotE," iret",iret
63 call xdrffloat_(ixdrf, ruconst, iret)
64 call xdrffloat_(ixdrf, rt_bath, iret)
65 call xdrfint_(ixdrf, nss, iret)
68 call xdrfint(ixdrf, idssb(j), iret)
69 call xdrfint(ixdrf, jdssb(j), iret)
70 idssb(j)=idssb(j)-nres
71 jdssb(j)=jdssb(j)-nres
73 call xdrfint_(ixdrf, ihpb(j), iret)
74 call xdrfint_(ixdrf, jhpb(j), iret)
77 call xdrfint_(ixdrf, nprop, iret)
78 if (umbrella(iparm) .or. read_iset(iparm) .or. hamil_rep)
79 & call xdrfint(ixdrf, iset, iret)
81 call xdrffloat_(ixdrf, rprop(i), iret)
84 call xdrffloat(ixdrf, rtime, iret)
85 call xdrffloat(ixdrf, rpotE, iret)
86 c write (iout,*) "rpotE",rpotE," iret",iret
88 call xdrffloat(ixdrf, ruconst, iret)
89 call xdrffloat(ixdrf, rt_bath, iret)
90 call xdrfint(ixdrf, nss, iret)
93 call xdrfint(ixdrf, idssb(j), iret)
94 call xdrfint(ixdrf, jdssb(j), iret)
96 call xdrfint(ixdrf, ihpb(j), iret)
97 call xdrfint(ixdrf, jhpb(j), iret)
100 call xdrfint(ixdrf, nprop, iret)
101 c write (iout,*) "nprop",nprop
102 if (it.gt.0 .and. nprop.ne.nprop_prev) then
103 write (iout,*) "Warning previous nprop",nprop_prev,
110 if (umbrella(iparm) .or. read_iset(iparm) .or. hamil_rep)
111 & call xdrfint(ixdrf, iset, iret)
113 call xdrffloat(ixdrf, rprop(i), iret)
117 itraj=mod(it,totraj(iR,iparm))
119 write (iout,*) "ii",ii," itraj",itraj," it",it
121 if (iset.eq.0) iset = 1
124 if (itraj.gt.ntraj) ntraj=itraj
125 nstep(itraj)=nstep(itraj)+1
126 c rprop(2)=dsqrt(rprop(2))
127 c rprop(3)=dsqrt(rprop(3))
129 write (iout,*) "umbrella ",umbrella
130 write (iout,*) rtime,rpotE,rt_bath,nss,
131 & (ihpb(j),jhpb(j),j=1,nss),(rprop(j),j=1,nprop)
132 write (iout,*) "nprop",nprop," iset",iset," myparm",myparm
138 #if (defined(AIX) && !defined(JUBL))
139 call xdrf3dfcoord_(ixdrf, xoord, itmp, prec, iret)
141 call xdrf3dfcoord(ixdrf, xoord, itmp, prec, iret)
144 write (iout,'(10f8.3)') ((xoord(j,i),j=1,3),i=1,itmp)
147 if (itmp .ne. nres + nct - nnt + 1) then
148 write (iout,*) "Error: inconsistent sizes",itmp,nres+nct-nnt+1
154 c write (iout,*) "calling slice"
156 islice=slice(nstep(itraj),time,is,ie,ts,te)
157 c write (iout,*) "islice",islice
167 c(j,i+nres+nnt-1)=xoord(j,i+nres)
171 if (islice.gt.0 .and. islice.le.nslice .and. (.not.separate_parset
172 & .or. iset.eq.myparm)) then
174 kk(islice)=kk(islice)+1
175 mm(islice)=mm(islice)+1
176 if (mod(nstep(itraj),isampl(iparm)).eq.0 .and.
177 & conf_check(ll(islice)+1,1)) then
178 if (replica(iparm)) then
179 rt_bath=1.0d0/(rt_bath*1.987D-3)
181 if (abs(real(beta_h(i,iparm))-rt_bath).lt.1.0e-4) then
187 if (i.gt.nT_h(iparm)) then
188 write (iout,*) "Error - temperature of conformation",
189 & ii,1.0d0/(rt_bath*1.987D-3),
190 & " does not match any of the list"
192 & 1.0d0/(rt_bath*1.987D-3),
193 & (1.0d0/(beta_h(i,iparm)*1.987D-3),i=1,nT_h(iparm))
196 c call MPI_Abort(MPI_COMM_WORLD,IERROR,ERRCODE)
198 kk(islice)=kk(islice)-1
199 mm(islice)=mm(islice)-1
207 jj(islice)=jj(islice)+1
208 if (umbrella(iparm)) then
209 snk(iset,iib,iparm,islice)=snk(iset,iib,iparm,islice)+1
210 else if (hamil_rep) then
211 snk(1,iib,iparm,islice)=snk(1,iib,iparm,islice)+1
213 snk(iR,iib,iparm,islice)=snk(iR,iib,iparm,islice)+1
215 ll(islice)=ll(islice)+1
217 write (iout,*) "Writing conformation, record",ll(islice)
218 write (iout,*) "ib",ib," iib",iib
219 write (iout,*) "ntraj",ntraj," itraj",itraj,
220 & " nstep",nstep(itraj)
221 write (iout,*) "pote",rpotE," time",rtime
222 c if (replica(iparm)) then
223 c write (iout,*) "TEMP",1.0d0/(rt_bath*1.987D-3)
224 c write (iout,*) "TEMP list"
226 c & (1.0d0/(beta_h(i,iparm)*1.987D-3),i=1,nT_h(iparm))
228 write (iout,*) "iparm",iparm," ib",ib," iR",iR," nQ",nQ
229 c write (iout,*) "nres",nres," nnt",nnt," nct",nct," nss",nss
230 c write (iout,*) "length",nres*4+(nct-nnt+1)*4+4+2*nss*4
233 if (islice.ne.islice1) then
234 c write (iout,*) "islice",islice," islice1",islice1
236 c write (iout,*) "Closing file ",
237 c & bprotfile_temp(:ilen(bprotfile_temp))
238 call opentmp(islice,ientout,bprotfile_temp)
239 c write (iout,*) "Opening file ",
240 c & bprotfile_temp(:ilen(bprotfile_temp))
243 if (umbrella(iparm)) then
244 write(ientout,rec=ll(islice))
245 & ((xoord(l,k),l=1,3),k=1,nres),
246 & ((xoord(l,k),l=1,3),k=nres+1,nres+nct-nnt+1),
247 & nss,(ihpb(k),jhpb(k),k=1,nss),
248 & rpotE+0.0d0,efree,rmsdev,(rprop(i)+0.0d0,i=1,nQ),
250 else if (hamil_rep) then
251 write(ientout,rec=ll(islice))
252 & ((xoord(l,k),l=1,3),k=1,nres),
253 & ((xoord(l,k),l=1,3),k=nres+1,nres+nct-nnt+1),
254 & nss,(ihpb(k),jhpb(k),k=1,nss),
255 & rpotE+0.0d0,efree,rmsdev,(rprop(i)+0.0d0,i=1,nQ),
258 write(ientout,rec=ll(islice))
259 & ((xoord(l,k),l=1,3),k=1,nres),
260 & ((xoord(l,k),l=1,3),k=nres+1,nres+nct-nnt+1),
261 & nss,(ihpb(k),jhpb(k),k=1,nss),
262 & rpotE+0.0d0,efree,rmsdev,(rprop(i)+0.0d0,i=1,nQ),
266 call int_from_cart1(.false.)
267 write (iout,*) "Writing conformation, record",ll(islice)
268 write (iout,*) "Cartesian coordinates"
269 write (iout,'(8f10.5)') ((c(j,i),j=1,3),i=1,nres)
270 write (iout,'(8f10.5)') ((c(j,i+nres),j=1,3),i=nnt,nct)
271 write (iout,*) "Internal coordinates"
272 write (iout,'(8f10.4)') (vbld(k),k=nnt+1,nct)
273 write (iout,'(8f10.4)') (vbld(k),k=nres+nnt,nres+nct)
274 write (iout,'(8f10.4)') (rad2deg*theta(k),k=3,nres)
275 write (iout,'(8f10.4)') (rad2deg*phi(k),k=4,nres)
276 write (iout,'(8f10.4)') (rad2deg*alph(k),k=2,nres-1)
277 write (iout,'(8f10.4)') (rad2deg*omeg(k),k=2,nres-1)
278 write (iout,'(16i5)') nss,(ihpb(k),jhpb(k),k=1,nss)
279 c write (iout,'(8f10.5)') (rprop(j),j=1,nQ)
280 write (iout,'(16i5)') iscor
290 #if (defined(AIX) && !defined(JUBL))
291 call xdrfclose_(ixdrf, iret)
293 call xdrfclose(ixdrf, iret)
295 write (iout,'(i10," trajectories found in file.")') ntraj+1
296 write (iout,'(a)') "Numbers of steps in trajectories:"
297 write (iout,'(8i10)') (nstep(i),i=0,ntraj)
298 write (iout,*) ii," conformations read from file",
299 & nazwa(:ilen(nazwa))
301 write (iout,*) mm(islice)," conformations read so far, slice",
303 write (iout,*) ll(islice),
304 & " conformations stored so far, slice",islice