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 write (iout,*) "cxread"
35 call set_slices(is,ie,ts,te,iR,ib,iparm)
36 write (iout,*) "after set_slices"
47 #if (defined(AIX) && !defined(JUBL))
48 call xdrfopen_(ixdrf,nazwa, "r", iret)
50 call xdrfopen(ixdrf,nazwa, "r", iret)
52 if (iret.eq.0) return1
55 call opentmp(islice1,ientout,bprotfile_temp)
59 #if (defined(AIX) && !defined(JUBL))
60 call xdrffloat_(ixdrf, rtime, iret)
61 c print *,"rtime",rtime," iret",iret
62 call xdrffloat_(ixdrf, rpotE, iret)
63 c write (iout,*) "rpotE",rpotE," iret",iret
65 call xdrffloat_(ixdrf, ruconst, iret)
66 call xdrffloat_(ixdrf, rt_bath, iret)
67 call xdrfint_(ixdrf, nss, iret)
70 call xdrfint(ixdrf, idssb(j), iret)
71 call xdrfint(ixdrf, jdssb(j), iret)
72 idssb(j)=idssb(j)-nres
73 jdssb(j)=jdssb(j)-nres
75 call xdrfint_(ixdrf, ihpb(j), iret)
76 call xdrfint_(ixdrf, jhpb(j), iret)
79 call xdrfint_(ixdrf, nprop, iret)
80 if (umbrella(iparm) .or. read_iset(iparm) .or. hamil_rep)
81 & call xdrfint(ixdrf, iset, iret)
83 call xdrffloat_(ixdrf, rprop(i), iret)
86 call xdrffloat(ixdrf, rtime, iret)
87 call xdrffloat(ixdrf, rpotE, iret)
88 c write (iout,*) "rpotE",rpotE," iret",iret
90 call xdrffloat(ixdrf, ruconst, iret)
91 call xdrffloat(ixdrf, rt_bath, iret)
92 call xdrfint(ixdrf, nss, iret)
93 c write (iout,*) "ruconst",ruconst," rt_bath",rt_bath," nss",nss
97 call xdrfint(ixdrf, idssb(j), iret)
98 call xdrfint(ixdrf, jdssb(j), iret)
100 call xdrfint(ixdrf, ihpb(j), iret)
101 call xdrfint(ixdrf, jhpb(j), iret)
104 call xdrfint(ixdrf, nprop, iret)
105 c write (iout,*) "nprop",nprop
106 if (it.gt.0 .and. nprop.ne.nprop_prev) then
107 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)
121 itraj=mod(it,totraj(iR,iparm))
123 write (iout,*) "ii",ii," itraj",itraj," it",it
125 if (iset.eq.0) iset = 1
128 if (itraj.gt.ntraj) ntraj=itraj
129 nstep(itraj)=nstep(itraj)+1
130 c rprop(2)=dsqrt(rprop(2))
131 c rprop(3)=dsqrt(rprop(3))
133 write (iout,*) "umbrella ",umbrella
134 write (iout,*) rtime,rpotE,rt_bath,nss,
135 & (ihpb(j),jhpb(j),j=1,nss),(rprop(j),j=1,nprop)
136 write (iout,*) "nprop",nprop," iset",iset," myparm",myparm
142 #if (defined(AIX) && !defined(JUBL))
143 call xdrf3dfcoord_(ixdrf, xoord, itmp, prec, iret)
145 call xdrf3dfcoord(ixdrf, xoord, itmp, prec, iret)
148 write (iout,'(10f8.3)') ((xoord(j,i),j=1,3),i=1,itmp)
151 if (itmp .ne. nres + nct - nnt + 1) then
152 write (iout,*) "Error: inconsistent sizes",itmp,nres+nct-nnt+1
158 c write (iout,*) "calling slice"
160 islice=slice(nstep(itraj),time,is,ie,ts,te)
161 c write (iout,*) "islice",islice
171 c(j,i+nres+nnt-1)=xoord(j,i+nres)
175 if (islice.gt.0 .and. islice.le.nslice .and. (.not.separate_parset
176 & .or. iset.eq.myparm)) then
178 kk(islice)=kk(islice)+1
179 mm(islice)=mm(islice)+1
181 write (iout,*) "islice",islice," ii",ii," kk",kk(islice),
183 write (iout,*) "itraj",itraj," nstep",nstep(itraj),
184 & " isampl",isampl(iparm)
187 if (mod(nstep(itraj),isampl(iparm)).eq.0 .and.
188 & conf_check(ll(islice)+1,1)) then
189 if (replica(iparm)) then
190 if (rt_bath.eq.0.0d0) then
191 write (iout,*) "ERROR: zero temperature",
192 & islice,kk(islice),mm(islice)
195 rt_bath=1.0d0/(rt_bath*1.987D-3)
197 if (abs(real(beta_h(i,iparm))-rt_bath).lt.1.0e-4) then
203 if (i.gt.nT_h(iparm)) then
204 write (iout,*) "Error - temperature of conformation",
205 & ii,1.0d0/(rt_bath*1.987D-3),
206 & " does not match any of the list"
208 & 1.0d0/(rt_bath*1.987D-3),
209 & (1.0d0/(beta_h(i,iparm)*1.987D-3),i=1,nT_h(iparm))
212 c call MPI_Abort(MPI_COMM_WORLD,IERROR,ERRCODE)
214 kk(islice)=kk(islice)-1
215 mm(islice)=mm(islice)-1
223 jj(islice)=jj(islice)+1
224 if (umbrella(iparm)) then
225 snk(iset,iib,iparm,islice)=snk(iset,iib,iparm,islice)+1
226 else if (hamil_rep) then
227 snk(1,iib,iparm,islice)=snk(1,iib,iparm,islice)+1
229 snk(iR,iib,iparm,islice)=snk(iR,iib,iparm,islice)+1
231 ll(islice)=ll(islice)+1
233 write (iout,*) "Writing conformation, record",ll(islice)
234 write (iout,*) "ib",ib," iib",iib
235 write (iout,*) "ntraj",ntraj," itraj",itraj,
236 & " nstep",nstep(itraj)
237 write (iout,*) "pote",rpotE," time",rtime
238 write (iout,*) "nss",nss
239 write (iout,*) (ihpb(k),jhpb(k),k=1,nss)
240 c if (replica(iparm)) then
241 c write (iout,*) "TEMP",1.0d0/(rt_bath*1.987D-3)
242 c write (iout,*) "TEMP list"
244 c & (1.0d0/(beta_h(i,iparm)*1.987D-3),i=1,nT_h(iparm))
246 c write (iout,*) "iparm",iparm," ib",ib," iR",iR," nQ",nQ
247 c write (iout,*) "nres",nres," nnt",nnt," nct",nct," nss",nss
248 c write (iout,*) "length",nres*4+(nct-nnt+1)*4+4+2*nss*4
251 if (islice.ne.islice1) then
252 c write (iout,*) "islice",islice," islice1",islice1
254 c write (iout,*) "Closing file ",
255 c & bprotfile_temp(:ilen(bprotfile_temp))
256 call opentmp(islice,ientout,bprotfile_temp)
257 c write (iout,*) "Opening file ",
258 c & bprotfile_temp(:ilen(bprotfile_temp))
261 if (umbrella(iparm)) then
262 write(ientout,rec=ll(islice))
263 & ((xoord(l,k),l=1,3),k=1,nres),
264 & ((xoord(l,k),l=1,3),k=nres+1,nres+nct-nnt+1),
265 & nss,(ihpb(k),jhpb(k),k=1,nss),
266 & rpotE+0.0d0,efree,rmsdev,(rprop(i)+0.0d0,i=1,nQ),
268 else if (hamil_rep) then
269 write(ientout,rec=ll(islice))
270 & ((xoord(l,k),l=1,3),k=1,nres),
271 & ((xoord(l,k),l=1,3),k=nres+1,nres+nct-nnt+1),
272 & nss,(ihpb(k),jhpb(k),k=1,nss),
273 & rpotE+0.0d0,efree,rmsdev,(rprop(i)+0.0d0,i=1,nQ),
276 write(ientout,rec=ll(islice))
277 & ((xoord(l,k),l=1,3),k=1,nres),
278 & ((xoord(l,k),l=1,3),k=nres+1,nres+nct-nnt+1),
279 & nss,(ihpb(k),jhpb(k),k=1,nss),
280 & rpotE+0.0d0,efree,rmsdev,(rprop(i)+0.0d0,i=1,nQ),
284 call int_from_cart1(.false.)
285 write (iout,*) "Writing conformation, record",ll(islice)
286 write (iout,*) "Cartesian coordinates"
287 write (iout,'(8f10.5)') ((c(j,i),j=1,3),i=1,nres)
288 write (iout,'(8f10.5)') ((c(j,i+nres),j=1,3),i=nnt,nct)
289 write (iout,*) "Internal coordinates"
290 write (iout,'(8f10.4)') (vbld(k),k=nnt+1,nct)
291 write (iout,'(8f10.4)') (vbld(k),k=nres+nnt,nres+nct)
292 write (iout,'(8f10.4)') (rad2deg*theta(k),k=3,nres)
293 write (iout,'(8f10.4)') (rad2deg*phi(k),k=4,nres)
294 write (iout,'(8f10.4)') (rad2deg*alph(k),k=2,nres-1)
295 write (iout,'(8f10.4)') (rad2deg*omeg(k),k=2,nres-1)
296 write (iout,'(16i5)') nss,(ihpb(k),jhpb(k),k=1,nss)
297 c write (iout,'(8f10.5)') (rprop(j),j=1,nQ)
298 write (iout,'(16i5)') iscor
308 #if (defined(AIX) && !defined(JUBL))
309 call xdrfclose_(ixdrf, iret)
311 call xdrfclose(ixdrf, iret)
313 write (iout,'(i10," trajectories found in file.")') ntraj+1
314 write (iout,'(a)') "Numbers of steps in trajectories:"
315 write (iout,'(8i10)') (nstep(i),i=0,ntraj)
316 write (iout,*) ii," conformations read from file",
317 & nazwa(:ilen(nazwa))
319 write (iout,*) mm(islice)," conformations read so far, slice",
321 write (iout,*) ll(islice),
322 & " conformations stored so far, slice",islice