1 subroutine probabl(ib,nlist,ncon,*)
2 ! construct the conformational ensembles at REMD temperatures
9 integer ierror,errcode,status(MPI_STATUS_SIZE)
11 include "COMMON.CONTROL"
12 include "COMMON.IOUNITS"
14 include "COMMON.FFIELD"
15 include "COMMON.INTERACT"
16 include "COMMON.SBRIDGE"
17 include "COMMON.CHAIN"
18 include "COMMON.CLUSTER"
19 real*4 csingle(3,maxres2)
20 double precision fT(6),fTprim(6),fTbis(6),quot,quotl1,quotl,kfacl,
21 & eprim,ebis,temper,kfac/2.4d0/,T0/300.0d0/
22 double precision etot,evdw,evdw2,ees,evdw1,ebe,etors,escloc,
23 & ehpb,ecorr,ecorr5,ecorr6,eello_turn4,eello_turn3,
24 & eturn6,eel_loc,edihcnstr,etors_d,estr,evdw2_14,esccor,
26 integer i,ii,ik,iproc,iscor,j,k,l,ib,nlist,ncon
27 double precision qfree,sumprob,eini,efree,rmsdev
33 character*80 structure/'Structure'/
34 real*4 Fdimless(maxconf), Fdimless_buf(maxconf)
35 double precision energia(0:max_ene), totfree_buf(0:maxconf),
41 c write (iout,*) i,list_conf(i)
44 write (iout,*) me," indstart",indstart(me)," indend",indend(me)
45 call daread_ccoords(indstart(me),indend(me))
47 C write (iout,*) "ncon",ncon
49 temper=1.0d0/(beta_h(ib)*1.987D-3)
50 c write (iout,*) "ib",ib," beta_h",beta_h(ib)," temper",temper
51 c quot=1.0d0/(T0*beta_h(ib)*1.987D-3)
58 c fT(l)=kfacl/(kfacl-1.0d0+quotl)
61 if (rescale_mode.eq.1) then
62 quot=1.0d0/(T0*beta_h(ib)*1.987D-3)
69 fT(l)=kfacl/(kfacl-1.0d0+quotl)
72 ft(6)=(320.0d0+80.0d0*dtanh((betaT-320.0d0)/80.0d0))/
74 ftprim(6)=1.0d0/(320.0d0*dcosh((betaT-320.0d0)/80.0d0)**2)
75 ftbis(6)=-2.0d0*dtanh((betaT-320.0d0)/80.0d0)
76 & /(320.0d0*80.0d0*dcosh((betaT-320.0d0)/80.0d0)**3)
87 else if (rescale_mode.eq.2) then
88 quot=1.0d0/(T0*beta_h(ib)*1.987D-3)
92 fT(l)=1.12692801104297249644d0/
93 & dlog(dexp(quotl)+dexp(-quotl))
95 c write (iout,*) 1.0d0/(beta_h(ib)*1.987D-3),ft
98 ft(6)=(320.0d0+80.0d0*dtanh((betaT-320.0d0)/80.0d0))/
100 ftprim(6)=1.0d0/(320.0d0*dcosh((betaT-320.0d0)/80.0d0)**2)
101 ftbis(6)=-2.0d0*dtanh((betaT-320.0d0)/80.0d0)
102 & /(320.0d0*80.0d0*dcosh((betaT-320.0d0)/80.0d0)**3)
121 C write (iout,*) "i",i," ii",ii,"ib",ib,scount(me)
126 c(k,j)=allcart(k,j,i)
127 c(k,j+nres)=allcart(k,j+nres,i)
128 C write(iout,*) "coord",i,j,k,allcart(k,j,i),c(k,j),
129 C & c(k,j+nres),allcart(k,j+nres,i)
132 C write(iout,*) "out of j loop"
136 c(k,nres+nres)=c(k,nres)
138 C write(iout,*) "after nres+nres",nss_all(i)
142 ihpb(j)=ihpb_all(j,i)
143 jhpb(j)=jhpb_all(j,i)
145 call int_from_cart1(.false.)
146 C write(iout,*) "before etotal"
148 call etotal(energia(0),fT)
150 write (structure(9:),'(bz,i6.6)') i
151 call TMscore_sub(rmsdev,gdt_ts_tb(i),
152 & gdt_ha_tb(i),tmscore_tb(i),Structure,.false.)
154 write (iout,*) rmsdev,gdt_ts_tb(i),gdt_ha_tb(i),
158 totfree(i)=energia(0)
159 totfree_buf(i)=totfree(i)
160 c write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres)
161 c write (iout,'(8f10.5)') ((c(l,k+nres),l=1,3),k=nnt,nct)
162 c call enerprint(energia(0),fT)
163 c call pdbout(totfree(i),16,i)
165 write (iout,*) i," energia",(energia(j),j=0,max_ene)
166 write (iout,*) "etot", etot
167 write (iout,*) "ft(6)", ft(6)
170 enetb(k,i)=energia(k)
174 c write (iout,*) evdw
178 evdw2=enetb(2,i)+evdw2_14
194 eello_turn3=enetb(8,i)
195 eello_turn4=enetb(9,i)
204 edihcnstr=enetb(20,i)
207 c etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2+
208 c &ft(1)*welec*ees+wvdwpp*evdw1
209 c & +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
210 c & +wstrain*ehpb+nss*ebr+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
211 c & +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
212 c & +ft(2)*wturn3*eello_turn3
213 c & +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc
214 c & +edihcnstr+ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
217 c etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2+ft(1)*welec*(ees+evdw1)
218 c & +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
219 c & +wstrain*ehpb+nss*ebr+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
220 c & +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
221 c & +ft(2)*wturn3*eello_turn3
222 c & +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc+edihcnstr
223 c & +ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
227 write (iout,*) "etot2", etot
228 write (iout,*) "evdw", wsc, evdw,evdw_t
229 write (iout,*) "evdw2", wscp, evdw2
230 write (iout,*) "welec", ft(1),welec,ees
231 write (iout,*) "evdw1", wvdwpp,evdw1
232 write (iout,*) "ebe", ebe,wang
234 Fdimless(i)=beta_h(ib)*etot+entfac(ii)
235 Fdimless_buf(i)=Fdimless(i)
237 totfree_buf(i)=totfree(i)
239 write (iout,*) "fdim calc", i,ii,ib,
240 & 1.0d0/(1.987d-3*beta_h(ib)),totfree(i),
241 & entfac(ii),Fdimless(i)
246 entfac_buf(ijk)=entfac(ijk)
247 Fdimless_buf(ijk)=Fdimless(ijk)
250 totfree_buf(ijk)=totfree(ijk)
254 c scount_buf=scount(me)
255 c scount_buf2=scount(0)
257 c entfac_buf(indstart(me)+1)=entfac(indstart(me)+1)
260 c WRITE (iout,*) "Wchodze do call MPI_Gatherv1 (Propabl)"
261 call MPI_Gatherv(Fdimless_buf(1),scount(me),
262 & MPI_REAL,Fdimless(1),
263 & scount(0),idispl(0),MPI_REAL,Master,
264 & MPI_COMM_WORLD, IERROR)
265 c WRITE (iout,*) "Wchodze do call MPI_Gatherv2 (Propabl)"
266 call MPI_Gatherv(totfree_buf(1),scount(me),
267 & MPI_DOUBLE_PRECISION,totfree(1),
268 & scount(0),idispl(0),MPI_DOUBLE_PRECISION,Master,
269 & MPI_COMM_WORLD, IERROR)
270 c WRITE (iout,*) "Wchodze do call MPI_Gatherv3 (Propabl)"
271 call MPI_Gatherv(entfac_buf(indstart(me)+1),scount(me),
272 & MPI_DOUBLE_PRECISION,entfac(1),
273 & scount(0),idispl(0),MPI_DOUBLE_PRECISION,Master,
274 & MPI_COMM_WORLD, IERROR)
275 c WRITE (iout,*) "Wychodze z call MPI_Gatherv (Propabl)"
276 if (me.eq.Master) then
277 c WRITE (iout,*) "me.eq.Master"
280 write (iout,*) "The FDIMLESS array before sorting"
282 c write (iout,*) i,fdimless(i)
285 c WRITE (iout,*) "Wchodze do call mysort1"
286 call mysort1(ncon,Fdimless,list_conf)
287 c WRITE (iout,*) "Wychodze z call mysort1"
289 write (iout,*) "The FDIMLESS array after sorting"
291 write (iout,*) i,list_conf(i),fdimless(i)
294 c WRITE (iout,*) "Wchodze do petli i=1,ncon totfree(i)=fdimless(i)"
296 totfree(i)=fdimless(i)
300 qfree=qfree+exp(-fdimless(i)+fdimless(1))
301 c write (iout,*) "fdimless", fdimless(i)
303 c write (iout,*) "qfree",qfree
306 write (iout,*) "ncon", ncon,maxstr_proc
307 do i=1,min0(ncon,maxstr_proc)-1
308 sumprob=sumprob+exp(-fdimless(i)+fdimless(1))/qfree
310 write (iout,*) "tu szukaj ponizej 7"
311 write (iout,*) i,ib,beta_h(ib),
312 & 1.0d0/(1.987d-3*beta_h(ib)),list_conf(i),
313 & totfree(list_conf(i)),
314 & -entfac(list_conf(i)),fdimless(i),sumprob
316 if (sumprob.gt.prob_limit) goto 122
317 c if (sumprob.gt.1.00d0) goto 122
323 call MPI_Bcast(nlist, 1, MPI_INTEGER, Master, MPI_COMM_WORLD,
325 call MPI_Bcast(list_conf,nlist,MPI_INTEGER,Master,MPI_COMM_WORLD,
328 c write (iout,*) "iproc",iproc," indstart",indstart(iproc),
329 c & " indend",indend(iproc)
331 write (iout,*) "nlist",nlist
333 write (iout,'(80(1h-)/i4,a,f6.3,a,f5.1/80(1h-))')
334 & nlist," conformations found within",prob_limit,
335 & " probablity cut_off at temperature ",1.0d0/(1.987d-3*beta_h(ib))
338 !--------------------------------------------------
339 subroutine mysort1(n, x, ipermut)
341 integer i,j,imax,ipm,n
349 if (x(j).lt.xtemp) then
357 ipermut(imax)=ipermut(i)