include "COMMON.SBRIDGE"
include "COMMON.CHAIN"
include "COMMON.CLUSTER"
+ include "COMMON.NAMES"
real*4 csingle(3,maxres2)
double precision fT(5),fTprim(5),fTbis(5),quot,quotl1,quotl,kfacl,
& eprim,ebis,temper,kfac/2.4d0/,T0/300.0d0/
& ehpb,ecorr,ecorr5,ecorr6,eello_turn4,eello_turn3,
& eturn6,eel_loc,edihcnstr,etors_d,estr,evdw2_14,esccor
integer i,ii,ik,iproc,iscor,j,k,l,ib,nlist,ncon
- double precision qfree,sumprob,eini,efree,rmsdev
+ integer ires
+ double precision qfree,sumprob,eini,efree,rmsdev,ehomology_constr,
+ & edfadis,edfator,edfanei,edfabet
character*80 bxname
character*2 licz1
character*5 ctemper
integer ilen
external ilen
- real*4 Fdimless(maxconf)
+ real*4 Fdimless(maxconf),Fdimless_(maxconf)
double precision energia(0:max_ene)
+ double precision totfree_(maxconf),entfac_(maxconf)
do i=1,ncon
list_conf(i)=i
enddo
c do i=1,ncon
c write (iout,*) i,list_conf(i)
c enddo
+c do i=1,ncon
+c write(iout,*) "entrop before", entfac(i),i
+c enddo
+
#ifdef MPI
write (iout,*) me," indstart",indstart(me)," indend",indend(me)
call daread_ccoords(indstart(me),indend(me))
#endif
+c do i=1,ncon
+c write(iout,*) "entrop after", entfac(i),i
+c enddo
+
c write (iout,*) "ncon",ncon
+
temper=1.0d0/(beta_h(ib)*1.987D-3)
c write (iout,*) "ib",ib," beta_h",beta_h(ib)," temper",temper
c quot=1.0d0/(T0*beta_h(ib)*1.987D-3)
& dlog(dexp(quotl)+dexp(-quotl))
enddo
c write (iout,*) 1.0d0/(beta_h(ib)*1.987D-3),ft
- call flush(iout)
+c#ifdef AIX
+c call flush_(iout)
+c#else
+c call flush(iout)
+c#endif
endif
#ifdef MPI
ii=i
#endif
c write (iout,*) "i",i," ii",ii
- call flush(iout)
+c call flush(iout)
if (ib.eq.1) then
do j=1,nres
do k=1,3
call etotal(energia(0),fT)
totfree(i)=energia(0)
#ifdef DEBUG
- write (iout,*) i," energia",(energia(j),j=0,19)
+ write (iout,*) "Conformation",i
+ call enerprint(energia(0),ft)
+ write (iout,'(a,3(3x,a5),5x,3(3x,a5))')
+ & "Residue","X(CA)","Y(CA)","Z(CA)","X(SC)","Y(SC)","Z(SC)"
+ do ires=1,nres
+ write (iout,'(a3,1x,i3,3f8.3,5x,3f8.3)')
+ & restyp(itype(ires)),ires,(c(j,ires),j=1,3),
+ & (c(j,ires+nres),j=1,3)
+ enddo
+
+c call intout
+c call flush(iout)
#endif
do k=1,max_ene
enetb(k,i)=energia(k)
ecorr=enetb(4,i)
ecorr5=enetb(5,i)
ecorr6=enetb(6,i)
+cc if (wcorr6.eq.0) ecorr6=0.0d0
eel_loc=enetb(7,i)
eello_turn3=enetb(8,i)
eello_turn4=enetb(9,i)
estr=enetb(18,i)
esccor=enetb(19,i)
edihcnstr=enetb(20,i)
+ ehomology_constr=enetb(21,i)
+ edfadis=enetb(22,i)
+ edfator=enetb(23,i)
+ edfanei=enetb(24,i)
+ edfabet=enetb(25,i)
#ifdef SPLITELE
etot=wsc*evdw+wscp*evdw2+ft(1)*welec*ees+wvdwpp*evdw1
& +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
- & +wstrain*ehpb+nss*ebr+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
+ & +wstrain*ehpb+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
& +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
& +ft(2)*wturn3*eello_turn3
& +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc
& +edihcnstr+ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
- & +wbond*estr
+ & +wbond*estr+ehomology_constr+wdfa_dist*edfadis
+ & +wdfa_tor*edfator+wdfa_nei*edfanei+wdfa_beta*edfabet
#else
etot=wsc*evdw+wscp*evdw2+ft(1)*welec*(ees+evdw1)
& +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
- & +wstrain*ehpb+nss*ebr+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
+ & +wstrain*ehpb+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
& +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
& +ft(2)*wturn3*eello_turn3
& +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc+edihcnstr
- & +ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
- & +wbond*estr
+ & +ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor+wdfa_dist*edfadis
+ & +wdfa_tor*edfator+wdfa_nei*edfanei+wdfa_beta*edfabet
+ & +wbond*estr+ehomology_constr
#endif
+#ifdef MPI
+ Fdimless_(i)=beta_h(ib)*etot+entfac(ii)
+ totfree_(i)=etot
+#else
Fdimless(i)=beta_h(ib)*etot+entfac(ii)
totfree(i)=etot
+#endif
#ifdef DEBUG
- write (iout,*) i,ii,ib,
+
+ write (iout,*) "etrop", i,ii,ib,
& 1.0d0/(1.987d-3*beta_h(ib)),totfree(i),
& entfac(ii),Fdimless(i)
#endif
enddo ! i
#ifdef MPI
- call MPI_Gatherv(Fdimless(1),scount(me),
+ call MPI_Gatherv(Fdimless_(1),scount(me),
& MPI_REAL,Fdimless(1),
& scount(0),idispl(0),MPI_REAL,Master,
& MPI_COMM_WORLD, IERROR)
- call MPI_Gatherv(totfree(1),scount(me),
+ call MPI_Gatherv(totfree_(1),scount(me),
& MPI_DOUBLE_PRECISION,totfree(1),
& scount(0),idispl(0),MPI_DOUBLE_PRECISION,Master,
& MPI_COMM_WORLD, IERROR)
call MPI_Gatherv(entfac(indstart(me)+1),scount(me),
- & MPI_DOUBLE_PRECISION,entfac(1),
+ & MPI_DOUBLE_PRECISION,entfac_(1),
& scount(0),idispl(0),MPI_DOUBLE_PRECISION,Master,
& MPI_COMM_WORLD, IERROR)
if (me.eq.Master) then
+ do i=1,ncon
+ entfac(i)=entfac_(i)
+ enddo
#endif
#ifdef DEBUG
write (iout,*) "The FDIMLESS array before sorting"
enddo
qfree=0.0d0
do i=1,ncon
- qfree=qfree+exp(-fdimless(i)+fdimless(1))
+ qfree=qfree+dexp(dble(-fdimless(i)+fdimless(1)))
enddo
c write (iout,*) "qfree",qfree
nlist=1
sumprob=0.0
do i=1,min0(ncon,maxstr_proc)-1
- sumprob=sumprob+exp(-fdimless(i)+fdimless(1))/qfree
+ sumprob=sumprob+dexp(dble(-fdimless(i)+fdimless(1)))/qfree
+c#define DEBUG
#ifdef DEBUG
- write (iout,*) i,ib,beta_h(ib),
+ write (iout,*) 'i=',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
#endif
+c#undef DEBUG
if (sumprob.gt.prob_limit) goto 122
c if (sumprob.gt.1.00d0) goto 122
nlist=nlist+1
projects / unres.git / blobdiff