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
74 call xdrfint_(ixdrf, idssb(j)+nres, iret)
75 call xdrfint_(ixdrf, jdssb(j)+nres, iret)
77 call xdrfint_(ixdrf, ihpb(j), iret)
78 call xdrfint_(ixdrf, jhpb(j), iret)
81 call xdrfint_(ixdrf, nprop, iret)
82 if (umbrella(iparm) .or. read_iset(iparm) .or. hamil_rep)
83 & call xdrfint(ixdrf, iset, iret)
85 call xdrffloat_(ixdrf, rprop(i), iret)
89 write (iout,*) "ii",ii," itraj",itraj," it",it
91 call xdrffloat(ixdrf, rtime, iret)
92 call xdrffloat(ixdrf, rpotE, iret)
94 write (iout,*) "rtime",rtime," rpotE",rpotE," iret",iret
97 call xdrffloat(ixdrf, ruconst, iret)
98 call xdrffloat(ixdrf, rt_bath, iret)
99 call xdrfint(ixdrf, nss, iret)
101 write (iout,*) "ruconst",ruconst," rt_bath",rt_bath," nss",nss
105 call xdrfint(ixdrf, idssb(j)+nres, iret)
106 call xdrfint(ixdrf, jdssb(j)+nres, iret)
108 call xdrfint(ixdrf, ihpb(j), iret)
109 call xdrfint(ixdrf, jhpb(j), iret)
112 call xdrfint(ixdrf, nprop, iret)
113 c write (iout,*) "nprop",nprop
114 if (it.gt.0 .and. nprop.ne.nprop_prev) then
115 write (iout,*) "Warning previous nprop",nprop_prev,
122 if (umbrella(iparm) .or. read_iset(iparm) .or. hamil_rep)
123 & call xdrfint(ixdrf, iset, iret)
125 call xdrffloat(ixdrf, rprop(i), iret)
129 itraj=mod(it,totraj(iR,iparm))
130 if (iset.eq.0) iset = 1
133 if (itraj.gt.ntraj) ntraj=itraj
134 nstep(itraj)=nstep(itraj)+1
135 c rprop(2)=dsqrt(rprop(2))
136 c rprop(3)=dsqrt(rprop(3))
138 write (iout,*) "umbrella ",umbrella
139 write (iout,*) rtime,rpotE,rt_bath,nss,
140 & (ihpb(j),jhpb(j),j=1,nss),(rprop(j),j=1,nprop)
141 write (iout,*) "nprop",nprop," iset",iset," myparm",myparm
147 #if (defined(AIX) && !defined(JUBL))
148 call xdrf3dfcoord_(ixdrf, xoord, itmp, prec, iret)
150 call xdrf3dfcoord(ixdrf, xoord, itmp, prec, iret)
153 write (iout,'(10f8.3)') ((xoord(j,i),j=1,3),i=1,itmp)
156 if (itmp .ne. nres + nct - nnt + 1) then
157 write (iout,*) "Error: inconsistent sizes",itmp,nres+nct-nnt+1
163 c write (iout,*) "calling slice"
165 islice=slice(nstep(itraj),time,is,ie,ts,te)
166 c write (iout,*) "islice",islice
176 c(j,i+nres+nnt-1)=xoord(j,i+nres)
180 if (islice.gt.0 .and. islice.le.nslice .and. (.not.separate_parset
181 & .or. iset.eq.myparm)) then
183 kk(islice)=kk(islice)+1
184 mm(islice)=mm(islice)+1
185 if (mod(nstep(itraj),isampl(iparm)).eq.0 .and.
186 & conf_check(ll(islice)+1,1)) then
187 if (replica(iparm)) then
188 rt_bath=1.0d0/(rt_bath*1.987D-3)
190 if (abs(real(beta_h(i,iparm))-rt_bath).lt.1.0e-4) then
196 if (i.gt.nT_h(iparm)) then
197 write (iout,*) "Error - temperature of conformation",
198 & ii,1.0d0/(rt_bath*1.987D-3),
199 & " does not match any of the list"
201 & 1.0d0/(rt_bath*1.987D-3),
202 & (1.0d0/(beta_h(i,iparm)*1.987D-3),i=1,nT_h(iparm))
205 c call MPI_Abort(MPI_COMM_WORLD,IERROR,ERRCODE)
207 kk(islice)=kk(islice)-1
208 mm(islice)=mm(islice)-1
216 jj(islice)=jj(islice)+1
217 if (umbrella(iparm)) then
218 snk(iset,iib,iparm,islice)=snk(iset,iib,iparm,islice)+1
219 else if (hamil_rep) then
220 snk(1,iib,iparm,islice)=snk(1,iib,iparm,islice)+1
222 snk(iR,iib,iparm,islice)=snk(iR,iib,iparm,islice)+1
224 ll(islice)=ll(islice)+1
226 write (iout,*) "Writing conformation, record",ll(islice)
227 write (iout,*) "ib",ib," iib",iib
228 write (iout,*) "ntraj",ntraj," itraj",itraj,
229 & " nstep",nstep(itraj)
230 write (iout,*) "pote",rpotE," time",rtime
231 c if (replica(iparm)) then
232 c write (iout,*) "TEMP",1.0d0/(rt_bath*1.987D-3)
233 c write (iout,*) "TEMP list"
235 c & (1.0d0/(beta_h(i,iparm)*1.987D-3),i=1,nT_h(iparm))
237 write (iout,*) "iparm",iparm," ib",ib," iR",iR," nQ",nQ
238 c write (iout,*) "nres",nres," nnt",nnt," nct",nct," nss",nss
239 c write (iout,*) "length",nres*4+(nct-nnt+1)*4+4+2*nss*4
242 if (islice.ne.islice1) then
243 c write (iout,*) "islice",islice," islice1",islice1
245 c write (iout,*) "Closing file ",
246 c & bprotfile_temp(:ilen(bprotfile_temp))
247 call opentmp(islice,ientout,bprotfile_temp)
248 c write (iout,*) "Opening file ",
249 c & bprotfile_temp(:ilen(bprotfile_temp))
252 if (umbrella(iparm)) then
253 write(ientout,rec=ll(islice))
254 & ((xoord(l,k),l=1,3),k=1,nres),
255 & ((xoord(l,k),l=1,3),k=nres+1,nres+nct-nnt+1),
256 & nss,(ihpb(k),jhpb(k),k=1,nss),
257 & rpotE+0.0d0,efree,rmsdev,(rprop(i)+0.0d0,i=1,nQ),
259 else if (hamil_rep) then
260 write(ientout,rec=ll(islice))
261 & ((xoord(l,k),l=1,3),k=1,nres),
262 & ((xoord(l,k),l=1,3),k=nres+1,nres+nct-nnt+1),
263 & nss,(ihpb(k),jhpb(k),k=1,nss),
264 & rpotE+0.0d0,efree,rmsdev,(rprop(i)+0.0d0,i=1,nQ),
267 write(ientout,rec=ll(islice))
268 & ((xoord(l,k),l=1,3),k=1,nres),
269 & ((xoord(l,k),l=1,3),k=nres+1,nres+nct-nnt+1),
270 & nss,(ihpb(k),jhpb(k),k=1,nss),
271 & rpotE+0.0d0,efree,rmsdev,(rprop(i)+0.0d0,i=1,nQ),
275 call int_from_cart1(.false.)
276 write (iout,*) "Writing conformation, record",ll(islice)
277 write (iout,*) "Cartesian coordinates"
278 write (iout,'(8f10.5)') ((c(j,i),j=1,3),i=1,nres)
279 write (iout,'(8f10.5)') ((c(j,i+nres),j=1,3),i=nnt,nct)
280 write (iout,*) "Internal coordinates"
281 write (iout,'(8f10.4)') (vbld(k),k=nnt+1,nct)
282 write (iout,'(8f10.4)') (vbld(k),k=nres+nnt,nres+nct)
283 write (iout,'(8f10.4)') (rad2deg*theta(k),k=3,nres)
284 write (iout,'(8f10.4)') (rad2deg*phi(k),k=4,nres)
285 write (iout,'(8f10.4)') (rad2deg*alph(k),k=2,nres-1)
286 write (iout,'(8f10.4)') (rad2deg*omeg(k),k=2,nres-1)
287 write (iout,'(16i5)') nss,(ihpb(k),jhpb(k),k=1,nss)
288 c write (iout,'(8f10.5)') (rprop(j),j=1,nQ)
289 write (iout,'(16i5)') iscor
299 #if (defined(AIX) && !defined(JUBL))
300 call xdrfclose_(ixdrf, iret)
302 call xdrfclose(ixdrf, iret)
304 write (iout,'(i10," trajectories found in file.")') ntraj+1
305 write (iout,'(a)') "Numbers of steps in trajectories:"
306 write (iout,'(8i10)') (nstep(i),i=0,ntraj)
307 write (iout,*) ii," conformations read from file",
308 & nazwa(:ilen(nazwa))
310 write (iout,*) mm(islice)," conformations read so far, slice",
312 write (iout,*) ll(islice),
313 & " conformations stored so far, slice",islice