constr_dist problem fixed

diff --git a/source/unres/MD.f90 b/source/unres/MD.f90
index 1d044a7..7aaac15 100644 (file)
--- a/source/unres/MD.f90
+++ b/source/unres/MD.f90
@@ -2707,7 +2707,7 @@
 !      include 'COMMON.NAMES'
 !      include 'COMMON.TIME1'
       real(kind=8) :: xv,sigv,lowb,highb  ,Ek1
 !      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
 #ifdef FIVEDIAG
        real(kind=8) ,allocatable, dimension(:)  :: DDU1,DDU2,DL2,DL1,xsolv,DML,rs
        real(kind=8) :: sumx

diff --git a/source/unres/energy.f90 b/source/unres/energy.f90
index cece655..55fdb4c 100644 (file)
--- a/source/unres/energy.f90
+++ b/source/unres/energy.f90
@@ -16204,7 +16204,7 @@
 ! This subrouting calculates total Cartesian coordinate gradient. 
 ! The subroutine chainbuild_cart and energy MUST be called beforehand.
 !
 ! This subrouting calculates total Cartesian coordinate gradient. 
 ! The subroutine chainbuild_cart and energy MUST be called beforehand.
 !

-#define DEBUG
+!#define DEBUG

 #ifdef TIMING
       time00=MPI_Wtime()
 #endif
 #ifdef TIMING
       time00=MPI_Wtime()
 #endif

@@ -16306,7 +16306,7 @@
 #ifdef TIMING
             time_cartgrad=time_cartgrad+MPI_Wtime()-time00
 #endif
 #ifdef TIMING
             time_cartgrad=time_cartgrad+MPI_Wtime()-time00
 #endif

-#undef DEBUG
+!#undef DEBUG

             return
             end subroutine cartgrad
       !-----------------------------------------------------------------------------
             return
             end subroutine cartgrad
       !-----------------------------------------------------------------------------

diff --git a/source/unres/io.f90 b/source/unres/io.f90
index 331210b..cc8b681 100644 (file)
--- a/source/unres/io.f90
+++ b/source/unres/io.f90
@@ -1310,11 +1310,11 @@
           call contact(.true.,ncont_ref,icont_ref,co)
         endif
 !        write (iout,*) "constr_dist",constr_dist,nstart_sup,nsup
           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
         if(me.eq.king.or..not.out1file) &
          write (iout,*) 'Contact order:',co
         if (pdbref) then

@@ -1331,6 +1331,11 @@
         enddo
         endif
       endif
         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
       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

diff --git a/source/unres/io_base.f90 b/source/unres/io_base.f90
index 4be9dfe..bec648e 100644 (file)
--- a/source/unres/io_base.f90
+++ b/source/unres/io_base.f90
@@ -453,7 +453,7 @@
 !-----------------------------------------------------------------------------
       subroutine read_dist_constr
       use MPI_data
 !-----------------------------------------------------------------------------
       subroutine read_dist_constr
       use MPI_data

-   !  use control
+!     use control

       use geometry, only: dist
       use geometry_data
       use control_data
       use geometry, only: dist
       use geometry_data
       use control_data

@@ -486,6 +486,7 @@
       if(.not.allocated(dhpb1)) allocate(dhpb1(maxdim))
       if(.not.allocated(forcon)) allocate(forcon(maxdim))
       if(.not.allocated(fordepth)) allocate(fordepth(maxdim))
       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 ((genconstr.gt.0).and.(constr_dist.eq.11)) then
       call gen_dist_constr2
       go to 1712

@@ -594,7 +595,9 @@
         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)
         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), &
         else
 !C        print *,"in else"
         read (inp,*) ihpb(nhpb+1),jhpb(nhpb+1),dhpb(i),dhpb1(i), &