WHAM for Lorentzian like constrains fixed - DEBUG OFF

[unres.git] / source / unres / src_MD-M / energy_p_new_barrier.F

diff --git a/source/unres/src_MD-M/energy_p_new_barrier.F b/source/unres/src_MD-M/energy_p_new_barrier.F
index 745f7d5..131e817 100644 (file)
--- a/source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new_barrier.F
@@ -4090,6 +4090,7 @@ C
       do i=1,3
        ggg(i)=0.0d0
       enddo
+C      write (iout,*) ,"link_end",link_end,constr_dist
 cd      write(iout,*)'edis: nhpb=',nhpb,' fbr=',fbr
 cd      write(iout,*)'link_start=',link_start,' link_end=',link_end
       if (link_end.eq.0) return
@@ -4129,6 +4130,8 @@ c Restraints from contact prediction
      &          *rlornmr1(dd,dhpb(i),dhpb1(i),forcon(i))
             fac=fordepth(i)**4.0d0
      &          *rlornmr1prim(dd,dhpb(i),dhpb1(i),forcon(i))/dd
+          if (energy_dec) write (iout,'(a6,2i5,3f8.3)') "edisl",ii,jj,
+     &    ehpb,fordepth(i),dd
            else
           if (dhpb1(i).gt.0.0d0) then
             ehpb=ehpb+2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
@@ -4169,6 +4172,8 @@ C target distance.
      &           *rlornmr1(dd,dhpb(i),dhpb1(i),forcon(i))
             fac=fordepth(i)**4.0d0
      &           *rlornmr1prim(dd,dhpb(i),dhpb1(i),forcon(i))/dd
+          if (energy_dec) write (iout,'(a6,2i5,3f8.3)') "edisl",ii,jj,
+     &    ehpb,fordepth(i),dd
            else   
           if (dhpb1(i).gt.0.0d0) then
             ehpb=ehpb+2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))