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.IOUNITS"
13 include "COMMON.FFIELD"
14 include "COMMON.INTERACT"
15 include "COMMON.SBRIDGE"
16 include "COMMON.CHAIN"
17 include "COMMON.CLUSTER"
18 real*4 csingle(3,maxres2)
19 double precision fT(5),fTprim(5),fTbis(5),quot,quotl1,quotl,kfacl,
20 & eprim,ebis,temper,kfac/2.4d0/,T0/300.0d0/
21 double precision etot,evdw,evdw2,ees,evdw1,ebe,etors,escloc,
22 & ehpb,ecorr,ecorr5,ecorr6,eello_turn4,eello_turn3,
23 & eturn6,eel_loc,edihcnstr,etors_d,estr,evdw2_14,esccor
24 integer i,ii,ik,iproc,iscor,j,k,l,ib,nlist,ncon
25 double precision qfree,sumprob,eini,efree,rmsdev
31 real*4 Fdimless(maxconf),Fdimless_(maxconf)
32 double precision energia(0:max_ene)
33 double precision totfree_(maxconf),entfac_(maxconf)
38 c write (iout,*) i,list_conf(i)
41 c write(iout,*) "entrop before", entfac(i),i
45 write (iout,*) me," indstart",indstart(me)," indend",indend(me)
46 call daread_ccoords(indstart(me),indend(me))
49 c write(iout,*) "entrop after", entfac(i),i
52 c write (iout,*) "ncon",ncon
54 temper=1.0d0/(beta_h(ib)*1.987D-3)
55 c write (iout,*) "ib",ib," beta_h",beta_h(ib)," temper",temper
56 c quot=1.0d0/(T0*beta_h(ib)*1.987D-3)
63 c fT(l)=kfacl/(kfacl-1.0d0+quotl)
65 if (rescale_mode.eq.1) then
66 quot=1.0d0/(T0*beta_h(ib)*1.987D-3)
73 fT(l)=kfacl/(kfacl-1.0d0+quotl)
75 else if (rescale_mode.eq.2) then
76 quot=1.0d0/(T0*beta_h(ib)*1.987D-3)
80 fT(l)=1.12692801104297249644d0/
81 & dlog(dexp(quotl)+dexp(-quotl))
83 c write (iout,*) 1.0d0/(beta_h(ib)*1.987D-3),ft
94 c write (iout,*) "i",i," ii",ii
100 c(k,j+nres)=allcart(k,j+nres,i)
105 c(k,nres+nres)=c(k,nres)
109 ihpb(j)=ihpb_all(j,i)
110 jhpb(j)=jhpb_all(j,i)
112 call int_from_cart1(.false.)
113 call etotal(energia(0),fT)
114 totfree(i)=energia(0)
117 write (iout,*) i," energia",(energia(j),j=0,20)
118 call enerprint(energia(0),ft)
123 enetb(k,i)=energia(k)
129 evdw2=enetb(2,i)+evdw2_14
144 cc if (wcorr6.eq.0) ecorr6=0.0d0
146 eello_turn3=enetb(8,i)
147 eello_turn4=enetb(9,i)
156 edihcnstr=enetb(20,i)
158 etot=wsc*evdw+wscp*evdw2+ft(1)*welec*ees+wvdwpp*evdw1
159 & +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
160 & +wstrain*ehpb+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
161 & +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
162 & +ft(2)*wturn3*eello_turn3
163 & +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc
164 & +edihcnstr+ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
167 etot=wsc*evdw+wscp*evdw2+ft(1)*welec*(ees+evdw1)
168 & +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
169 & +wstrain*ehpb+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
170 & +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
171 & +ft(2)*wturn3*eello_turn3
172 & +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc+edihcnstr
173 & +ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
177 Fdimless_(i)=beta_h(ib)*etot+entfac(ii)
180 write (iout,*) "etrop", i,ii,ib,
181 & 1.0d0/(1.987d-3*beta_h(ib)),totfree(i),
182 & entfac(ii),Fdimless_(i)
185 Fdimless(i)=beta_h(ib)*etot+entfac(ii)
188 write (iout,*) "etrop", i,ii,ib,
189 & 1.0d0/(1.987d-3*beta_h(ib)),totfree(i),
190 & entfac(ii),Fdimless(i)
195 call MPI_Gatherv(Fdimless_(1),scount(me),
196 & MPI_REAL,Fdimless(1),
197 & scount(0),idispl(0),MPI_REAL,Master,
198 & MPI_COMM_WORLD, IERROR)
199 call MPI_Gatherv(totfree_(1),scount(me),
200 & MPI_DOUBLE_PRECISION,totfree(1),
201 & scount(0),idispl(0),MPI_DOUBLE_PRECISION,Master,
202 & MPI_COMM_WORLD, IERROR)
203 call MPI_Gatherv(entfac(indstart(me)+1),scount(me),
204 & MPI_DOUBLE_PRECISION,entfac_(1),
205 & scount(0),idispl(0),MPI_DOUBLE_PRECISION,Master,
206 & MPI_COMM_WORLD, IERROR)
207 if (me.eq.Master) then
214 write (iout,*) "The FDIMLESS array before sorting"
216 write (iout,*) i,fdimless(i)
219 call mysort1(ncon,Fdimless,list_conf)
221 write (iout,*) "The FDIMLESS array after sorting"
223 write (iout,*) i,list_conf(i),fdimless(i)
228 totfree(i)=fdimless(i)
232 qfree=qfree+dexp(dble(-fdimless(i)+fdimless(1)))
234 c write (iout,*) "qfree",qfree
237 do i=1,min0(ncon,maxstr_proc)-1
238 sumprob=sumprob+dexp(dble(-fdimless(i)+fdimless(1)))/qfree
240 write (iout,*) 'i=',i,ib,beta_h(ib),
241 & 1.0d0/(1.987d-3*beta_h(ib)),list_conf(i),
242 & totfree(list_conf(i)),
243 & -entfac(list_conf(i)),fdimless(i),sumprob
245 if (sumprob.gt.prob_limit) goto 122
246 c if (sumprob.gt.1.00d0) goto 122
252 call MPI_Bcast(nlist, 1, MPI_INTEGER, Master, MPI_COMM_WORLD,
254 call MPI_Bcast(list_conf,nlist,MPI_INTEGER,Master,MPI_COMM_WORLD,
257 c write (iout,*) "iproc",iproc," indstart",indstart(iproc),
258 c & " indend",indend(iproc)
260 write (iout,*) "nlist",nlist
264 !--------------------------------------------------
265 subroutine mysort1(n, x, ipermut)
267 integer i,j,imax,ipm,n
275 if (x(j).lt.xtemp) then
283 ipermut(imax)=ipermut(i)