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))
57 call xdrffloat_(ixdrf, rtime, iret)
58 c print *,"rtime",rtime," iret",iret
59 call xdrffloat_(ixdrf, rpotE, iret)
60 c write (iout,*) "rpotE",rpotE," iret",iret
62 call xdrffloat_(ixdrf, ruconst, iret)
63 call xdrffloat_(ixdrf, rt_bath, iret)
64 call xdrfint_(ixdrf, nss, iret)
67 call xdrfint(ixdrf, idssb(j)+nres, iret)
68 call xdrfint(ixdrf, jdssb(j)+nres, iret)
70 call xdrfint_(ixdrf, ihpb(j), iret)
71 call xdrfint_(ixdrf, jhpb(j), iret)
74 call xdrfint_(ixdrf, nprop, iret)
75 if (umbrella(iparm) .or. read_iset(iparm) .or. hamil_rep)
76 & call xdrfint(ixdrf, iset, iret)
78 call xdrffloat_(ixdrf, rprop(i), iret)
81 call xdrffloat(ixdrf, rtime, iret)
82 call xdrffloat(ixdrf, rpotE, iret)
83 c write (iout,*) "rpotE",rpotE," iret",iret
85 call xdrffloat(ixdrf, ruconst, iret)
86 call xdrffloat(ixdrf, rt_bath, iret)
87 call xdrfint(ixdrf, nss, iret)
90 call xdrfint(ixdrf, idssb(j)+nres, iret)
91 call xdrfint(ixdrf, jdssb(j)+nres, iret)
93 call xdrfint(ixdrf, ihpb(j), iret)
94 call xdrfint(ixdrf, jhpb(j), iret)
97 call xdrfint(ixdrf, nprop, iret)
98 c write (iout,*) "nprop",nprop
99 if (it.gt.0 .and. nprop.ne.nprop_prev) then
100 write (iout,*) "Warning previous nprop",nprop_prev,
107 if (umbrella(iparm) .or. read_iset(iparm) .or. hamil_rep)
108 & call xdrfint(ixdrf, iset, iret)
110 call xdrffloat(ixdrf, rprop(i), iret)
114 itraj=mod(it,totraj(iR,iparm))
116 write (iout,*) "ii",ii," itraj",itraj," it",it
118 if (iset.eq.0) iset = 1
121 if (itraj.gt.ntraj) ntraj=itraj
122 nstep(itraj)=nstep(itraj)+1
123 c rprop(2)=dsqrt(rprop(2))
124 c rprop(3)=dsqrt(rprop(3))
126 write (iout,*) "umbrella ",umbrella
127 write (iout,*) rtime,rpotE,rt_bath,nss,
128 & (ihpb(j),jhpb(j),j=1,nss),(rprop(j),j=1,nprop)
129 write (iout,*) "nprop",nprop," iset",iset," myparm",myparm
135 #if (defined(AIX) && !defined(JUBL))
136 call xdrf3dfcoord_(ixdrf, xoord, itmp, prec, iret)
138 call xdrf3dfcoord(ixdrf, xoord, itmp, prec, iret)
141 write (iout,'(10f8.3)') ((xoord(j,i),j=1,3),i=1,itmp)
144 if (itmp .ne. nres + nct - nnt + 1) then
145 write (iout,*) "Error: inconsistent sizes",itmp,nres+nct-nnt+1
151 c write (iout,*) "calling slice"
153 islice=slice(nstep(itraj),time,is,ie,ts,te)
154 c write (iout,*) "islice",islice
164 c(j,i+nres+nnt-1)=xoord(j,i+nres)
168 if (islice.gt.0 .and. islice.le.nslice .and. (.not.separate_parset
169 & .or. iset.eq.myparm)) then
171 kk(islice)=kk(islice)+1
172 mm(islice)=mm(islice)+1
173 if (mod(nstep(itraj),isampl(iparm)).eq.0 .and.
174 & conf_check(ll(islice)+1,1)) then
175 if (replica(iparm)) then
176 rt_bath=1.0d0/(rt_bath*1.987D-3)
178 if (abs(real(beta_h(i,iparm))-rt_bath).lt.1.0e-4) then
184 if (i.gt.nT_h(iparm)) then
185 write (iout,*) "Error - temperature of conformation",
186 & ii,1.0d0/(rt_bath*1.987D-3),
187 & " does not match any of the list"
189 & 1.0d0/(rt_bath*1.987D-3),
190 & (1.0d0/(beta_h(i,iparm)*1.987D-3),i=1,nT_h(iparm))
193 c call MPI_Abort(MPI_COMM_WORLD,IERROR,ERRCODE)
195 kk(islice)=kk(islice)-1
196 mm(islice)=mm(islice)-1
204 jj(islice)=jj(islice)+1
205 if (umbrella(iparm)) then
206 snk(iset,iib,iparm,islice)=snk(iset,iib,iparm,islice)+1
207 else if (hamil_rep) then
208 snk(1,iib,iparm,islice)=snk(1,iib,iparm,islice)+1
210 snk(iR,iib,iparm,islice)=snk(iR,iib,iparm,islice)+1
212 ll(islice)=ll(islice)+1
214 write (iout,*) "Writing conformation, record",ll(islice)
215 write (iout,*) "ib",ib," iib",iib
216 write (iout,*) "ntraj",ntraj," itraj",itraj,
217 & " nstep",nstep(itraj)
218 write (iout,*) "pote",rpotE," time",rtime
219 c if (replica(iparm)) then
220 c write (iout,*) "TEMP",1.0d0/(rt_bath*1.987D-3)
221 c write (iout,*) "TEMP list"
223 c & (1.0d0/(beta_h(i,iparm)*1.987D-3),i=1,nT_h(iparm))
225 write (iout,*) "iparm",iparm," ib",ib," iR",iR," nQ",nQ
226 c write (iout,*) "nres",nres," nnt",nnt," nct",nct," nss",nss
227 c write (iout,*) "length",nres*4+(nct-nnt+1)*4+4+2*nss*4
230 if (islice.ne.islice1) then
231 c write (iout,*) "islice",islice," islice1",islice1
233 c write (iout,*) "Closing file ",
234 c & bprotfile_temp(:ilen(bprotfile_temp))
235 call opentmp(islice,ientout,bprotfile_temp)
236 c write (iout,*) "Opening file ",
237 c & bprotfile_temp(:ilen(bprotfile_temp))
240 if (umbrella(iparm)) then
241 write(ientout,rec=ll(islice))
242 & ((xoord(l,k),l=1,3),k=1,nres),
243 & ((xoord(l,k),l=1,3),k=nres+1,nres+nct-nnt+1),
244 & nss,(ihpb(k),jhpb(k),k=1,nss),
245 & rpotE+0.0d0,efree,rmsdev,(rprop(i)+0.0d0,i=1,nQ),
247 else if (hamil_rep) then
248 write(ientout,rec=ll(islice))
249 & ((xoord(l,k),l=1,3),k=1,nres),
250 & ((xoord(l,k),l=1,3),k=nres+1,nres+nct-nnt+1),
251 & nss,(ihpb(k),jhpb(k),k=1,nss),
252 & rpotE+0.0d0,efree,rmsdev,(rprop(i)+0.0d0,i=1,nQ),
255 write(ientout,rec=ll(islice))
256 & ((xoord(l,k),l=1,3),k=1,nres),
257 & ((xoord(l,k),l=1,3),k=nres+1,nres+nct-nnt+1),
258 & nss,(ihpb(k),jhpb(k),k=1,nss),
259 & rpotE+0.0d0,efree,rmsdev,(rprop(i)+0.0d0,i=1,nQ),
263 call int_from_cart1(.false.)
264 write (iout,*) "Writing conformation, record",ll(islice)
265 write (iout,*) "Cartesian coordinates"
266 write (iout,'(8f10.5)') ((c(j,i),j=1,3),i=1,nres)
267 write (iout,'(8f10.5)') ((c(j,i+nres),j=1,3),i=nnt,nct)
268 write (iout,*) "Internal coordinates"
269 write (iout,'(8f10.4)') (vbld(k),k=nnt+1,nct)
270 write (iout,'(8f10.4)') (vbld(k),k=nres+nnt,nres+nct)
271 write (iout,'(8f10.4)') (rad2deg*theta(k),k=3,nres)
272 write (iout,'(8f10.4)') (rad2deg*phi(k),k=4,nres)
273 write (iout,'(8f10.4)') (rad2deg*alph(k),k=2,nres-1)
274 write (iout,'(8f10.4)') (rad2deg*omeg(k),k=2,nres-1)
275 write (iout,'(16i5)') nss,(ihpb(k),jhpb(k),k=1,nss)
276 c write (iout,'(8f10.5)') (rprop(j),j=1,nQ)
277 write (iout,'(16i5)') iscor
287 #if (defined(AIX) && !defined(JUBL))
288 call xdrfclose_(ixdrf, iret)
290 call xdrfclose(ixdrf, iret)
292 write (iout,'(i10," trajectories found in file.")') ntraj+1
293 write (iout,'(a)') "Numbers of steps in trajectories:"
294 write (iout,'(8i10)') (nstep(i),i=0,ntraj)
295 write (iout,*) ii," conformations read from file",
296 & nazwa(:ilen(nazwa))
298 write (iout,*) mm(islice)," conformations read so far, slice",
300 write (iout,*) ll(islice),
301 & " conformations stored so far, slice",islice