double precision etot,evdw,evdw2,ees,evdw1,ebe,etors,escloc,
& ehpb,ecorr,ecorr5,ecorr6,eello_turn4,eello_turn3,
& eturn6,eel_loc,edihcnstr,etors_d,estr,evdw2_14,esccor,
- & evdw_t
+ & evdw_t,esaxs
integer i,ii,ik,iproc,iscor,j,k,l,ib,nlist,ncon
double precision qfree,sumprob,eini,efree,rmsdev
character*80 bxname
fT(l)=1.12692801104297249644d0/
& dlog(dexp(quotl)+dexp(-quotl))
enddo
- write (iout,*) 1.0d0/(beta_h(ib)*1.987D-3),ft
- call flush(iout)
+c write (iout,*) 1.0d0/(beta_h(ib)*1.987D-3),ft
+c call flush(iout)
#if defined(FUNCTH)
ft(6)=(320.0d0+80.0d0*dtanh((betaT-320.0d0)/80.0d0))/
& 320.0d0
ii=i
#endif
C write (iout,*) "i",i," ii",ii,"ib",ib,scount(me)
- call flush(iout)
+c call flush(iout)
if (ib.eq.1) then
do j=1,nres
do k=1,3
totfree_buf(i)=totfree(i)
c write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres)
c write (iout,'(8f10.5)') ((c(l,k+nres),l=1,3),k=nnt,nct)
- call enerprint(energia(0),fT)
+c call enerprint(energia(0),fT)
c call pdbout(totfree(i),16,i)
-#define DEBUG
#ifdef DEBUG
write (iout,*) i," energia",(energia(j),j=0,max_ene)
write (iout,*) "etot", etot
write (iout,*) "ft(6)", ft(6)
#endif
-#undef DEBUG
do k=1,max_ene
enetb(k,i)=energia(k)
enddo
estr=enetb(18,i)
esccor=enetb(19,i)
edihcnstr=enetb(20,i)
+ esaxs=enetb(25,i)
c#ifdef SPLITELE
c etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2+
c &ft(1)*welec*ees+wvdwpp*evdw1
c entfac_buf(indstart(me)+1)=entfac(indstart(me)+1)
#ifdef MPI
- WRITE (iout,*) "Wchodze do call MPI_Gatherv1 (Propabl)"
+c WRITE (iout,*) "Wchodze do call MPI_Gatherv1 (Propabl)"
call MPI_Gatherv(Fdimless_buf(1),scount(me),
& MPI_REAL,Fdimless(1),
& scount(0),idispl(0),MPI_REAL,Master,
& MPI_COMM_WORLD, IERROR)
- WRITE (iout,*) "Wchodze do call MPI_Gatherv2 (Propabl)"
+c WRITE (iout,*) "Wchodze do call MPI_Gatherv2 (Propabl)"
call MPI_Gatherv(totfree_buf(1),scount(me),
& MPI_DOUBLE_PRECISION,totfree(1),
& scount(0),idispl(0),MPI_DOUBLE_PRECISION,Master,
& MPI_COMM_WORLD, IERROR)
- WRITE (iout,*) "Wchodze do call MPI_Gatherv3 (Propabl)"
+c WRITE (iout,*) "Wchodze do call MPI_Gatherv3 (Propabl)"
call MPI_Gatherv(entfac_buf(indstart(me)+1),scount(me),
& MPI_DOUBLE_PRECISION,entfac(1),
& scount(0),idispl(0),MPI_DOUBLE_PRECISION,Master,
& MPI_COMM_WORLD, IERROR)
- WRITE (iout,*) "Wychodze z call MPI_Gatherv (Propabl)"
+c WRITE (iout,*) "Wychodze z call MPI_Gatherv (Propabl)"
if (me.eq.Master) then
- WRITE (iout,*) "me.eq.Master"
+c WRITE (iout,*) "me.eq.Master"
#endif
#ifdef DEBUG
write (iout,*) "The FDIMLESS array before sorting"
c write (iout,*) i,fdimless(i)
enddo
#endif
- WRITE (iout,*) "Wchodze do call mysort1"
+c WRITE (iout,*) "Wchodze do call mysort1"
call mysort1(ncon,Fdimless,list_conf)
- WRITE (iout,*) "Wychodze z call mysort1"
-C#ifdef DEBUG
+c WRITE (iout,*) "Wychodze z call mysort1"
+#ifdef DEBUG
write (iout,*) "The FDIMLESS array after sorting"
do i=1,ncon
write (iout,*) i,list_conf(i),fdimless(i)
enddo
-c#endif
- WRITE (iout,*) "Wchodze do petli i=1,ncon totfree(i)=fdimless(i)"
+#endif
+c WRITE (iout,*) "Wchodze do petli i=1,ncon totfree(i)=fdimless(i)"
do i=1,ncon
totfree(i)=fdimless(i)
enddo
write (iout,*) "ncon", ncon,maxstr_proc
do i=1,min0(ncon,maxstr_proc)-1
sumprob=sumprob+exp(-fdimless(i)+fdimless(1))/qfree
-C#ifdef DEBUG
+#ifdef DEBUG
write (iout,*) "tu szukaj ponizej 7"
write (iout,*) i,ib,beta_h(ib),
& 1.0d0/(1.987d-3*beta_h(ib)),list_conf(i),
& totfree(list_conf(i)),
& -entfac(list_conf(i)),fdimless(i),sumprob
-C#endif
+#endif
if (sumprob.gt.prob_limit) goto 122
c if (sumprob.gt.1.00d0) goto 122
nlist=nlist+1
c enddo
write (iout,*) "nlist",nlist
#endif
+ write (iout,'(80(1h-)/i4,a,f6.3,a,f5.1/80(1h-))')
+ & nlist," conformations found within",prob_limit,
+ & " probablity cut_off at temperature ",1.0d0/(1.987d-3*beta_h(ib))
return
end
!--------------------------------------------------