! include 'COMMON.NAMES'
! include 'COMMON.TIME1'
real(kind=8) :: xv,sigv,lowb,highb ,Ek1
-#define DEBUG
+!#define DEBUG
#ifdef FIVEDIAG
real(kind=8) ,allocatable, dimension(:) :: DDU1,DDU2,DL2,DL1,xsolv,DML,rs
real(kind=8) :: sumx
call contact(.true.,ncont_ref,icont_ref,co)
endif
! write (iout,*) "constr_dist",constr_dist,nstart_sup,nsup
- call flush(iout)
- if (constr_dist.gt.0) call read_dist_constr
- write (iout,*) "After read_dist_constr nhpb",nhpb
- if ((AFMlog.gt.0).or.(selfguide.gt.0)) call read_afminp
- call hpb_partition
+! call flush(iout)
+!EL if (constr_dist.gt.0) call read_dist_constr
+!EL write (iout,*) "After read_dist_constr nhpb",nhpb
+!EL if ((AFMlog.gt.0).or.(selfguide.gt.0)) call read_afminp
+!EL call hpb_partition
if(me.eq.king.or..not.out1file) &
write (iout,*) 'Contact order:',co
if (pdbref) then
enddo
endif
endif
+ if (constr_dist.gt.0) call read_dist_constr
+ write (iout,*) "After read_dist_constr nhpb",nhpb
+ if ((AFMlog.gt.0).or.(selfguide.gt.0)) call read_afminp
+ call hpb_partition
+
if (indpdb.eq.0 .and. modecalc.ne.2 .and. modecalc.ne.4 &
.and. modecalc.ne.8 .and. modecalc.ne.9 .and. &
modecalc.ne.10) then
!-----------------------------------------------------------------------------
subroutine read_dist_constr
use MPI_data
- ! use control
+! use control
use geometry, only: dist
use geometry_data
use control_data
if(.not.allocated(dhpb1)) allocate(dhpb1(maxdim))
if(.not.allocated(forcon)) allocate(forcon(maxdim))
if(.not.allocated(fordepth)) allocate(fordepth(maxdim))
+ if(.not.allocated(ibecarb)) allocate(ibecarb(maxdim))
if ((genconstr.gt.0).and.(constr_dist.eq.11)) then
call gen_dist_constr2
go to 1712
if (constr_dist.eq.11) then
read (inp,*) ihpb(nhpb+1),jhpb(nhpb+1),dhpb(i),dhpb1(i), &
ibecarb(i),forcon(nhpb+1),fordepth(nhpb+1)
- fordepth(nhpb+1)=fordepth(nhpb+1)/forcon(nhpb+1)
+!EL fordepth(nhpb+1)=fordepth(nhpb+1)/forcon(nhpb+1)
+ fordepth(nhpb+1)=fordepth(nhpb+1)**(0.25d0)
+ forcon(nhpb+1)=forcon(nhpb+1)**(0.25d0)
else
!C print *,"in else"
read (inp,*) ihpb(nhpb+1),jhpb(nhpb+1),dhpb(i),dhpb1(i), &