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working cluser DEBUG OFF
[unres.git]
/
source
/
cluster
/
wham
/
src-M
/
probabl.F
diff --git
a/source/cluster/wham/src-M/probabl.F
b/source/cluster/wham/src-M/probabl.F
index
ec3fbff
..
8d9ac48
100644
(file)
--- a/
source/cluster/wham/src-M/probabl.F
+++ b/
source/cluster/wham/src-M/probabl.F
@@
-42,8
+42,8
@@
c enddo
write (iout,*) me," indstart",indstart(me)," indend",indend(me)
call daread_ccoords(indstart(me),indend(me))
#endif
write (iout,*) me," indstart",indstart(me)," indend",indend(me)
call daread_ccoords(indstart(me),indend(me))
#endif
- write (iout,*) "ncon",ncon
- call flush(iout)
+C write (iout,*) "ncon",ncon
+C call flush(iout)
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)
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)
@@
-55,7
+55,7
@@
c quotl=quotl*quot
c kfacl=kfacl*kfac
c fT(l)=kfacl/(kfacl-1.0d0+quotl)
c enddo
c kfacl=kfacl*kfac
c fT(l)=kfacl/(kfacl-1.0d0+quotl)
c enddo
-#define DEBUG
+C#define DEBUG
if (rescale_mode.eq.1) then
quot=1.0d0/(T0*beta_h(ib)*1.987D-3)
quotl=1.0d0
if (rescale_mode.eq.1) then
quot=1.0d0/(T0*beta_h(ib)*1.987D-3)
quotl=1.0d0
@@
-116,33
+116,33
@@
c enddo
do i=1,ncon
ii=i
#endif
do i=1,ncon
ii=i
#endif
- write (iout,*) "i",i," ii",ii,"ib",ib,scount(me)
+C write (iout,*) "i",i," ii",ii,"ib",ib,scount(me)
call flush(iout)
if (ib.eq.1) then
do j=1,nres
do k=1,3
c(k,j)=allcart(k,j,i)
c(k,j+nres)=allcart(k,j+nres,i)
call flush(iout)
if (ib.eq.1) then
do j=1,nres
do k=1,3
c(k,j)=allcart(k,j,i)
c(k,j+nres)=allcart(k,j+nres,i)
- write(iout,*) "coord",i,j,k,allcart(k,j,i),c(k,j),
- & c(k,j+nres),allcart(k,j+nres,i)
+C write(iout,*) "coord",i,j,k,allcart(k,j,i),c(k,j),
+C & c(k,j+nres),allcart(k,j+nres,i)
enddo
enddo
enddo
enddo
- write(iout,*) "out of j loop"
- call flush(iout)
+C write(iout,*) "out of j loop"
+C call flush(iout)
do k=1,3
c(k,nres+1)=c(k,1)
c(k,nres+nres)=c(k,nres)
enddo
do k=1,3
c(k,nres+1)=c(k,1)
c(k,nres+nres)=c(k,nres)
enddo
- write(iout,*) "after nres+nres",nss_all(i)
- call flush(iout)
+C write(iout,*) "after nres+nres",nss_all(i)
+C call flush(iout)
nss=nss_all(i)
do j=1,nss
ihpb(j)=ihpb_all(j,i)
jhpb(j)=jhpb_all(j,i)
enddo
call int_from_cart1(.false.)
nss=nss_all(i)
do j=1,nss
ihpb(j)=ihpb_all(j,i)
jhpb(j)=jhpb_all(j,i)
enddo
call int_from_cart1(.false.)
- write(iout,*) "before etotal"
- call flush(iout)
+C write(iout,*) "before etotal"
+C call flush(iout)
call etotal(energia(0),fT)
totfree(i)=energia(0)
totfree_buf(i)=totfree(i)
call etotal(energia(0),fT)
totfree(i)=energia(0)
totfree_buf(i)=totfree(i)
@@
-150,11
+150,13
@@
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)
c call enerprint(energia(0),fT)
c call pdbout(totfree(i),16,i)
c write (iout,'(8f10.5)') ((c(l,k+nres),l=1,3),k=nnt,nct)
c call enerprint(energia(0),fT)
c call pdbout(totfree(i),16,i)
+C#define DEBUG
#ifdef DEBUG
#ifdef DEBUG
- write (iout,*) i," energia",(energia(j),j=0,19)
+ write (iout,*) i," energia",(energia(j),j=0,max_ene)
write (iout,*) "etot", etot
write (iout,*) "ft(6)", ft(6)
#endif
write (iout,*) "etot", etot
write (iout,*) "ft(6)", ft(6)
#endif
+C#undef DEBUG
do k=1,max_ene
enetb(k,i)=energia(k)
enddo
do k=1,max_ene
enetb(k,i)=energia(k)
enddo