Intoduction Lorentizan like restrains to cluster

[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 cf9ddcb..662a796 100644 (file)
--- a/source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new_barrier.F
@@ -4087,6 +4087,10 @@ C
       include 'COMMON.CONTROL'
       dimension ggg(3)
       ehpb=0.0D0
+      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
@@ -4122,10 +4126,12 @@ cd   &   ' waga=',waga,' fac=',fac
 c Restraints from contact prediction
           dd=dist(ii,jj)
           if (constr_dist.eq.11) then
-            ehpb=ehpb+fordepth(i)**4
+            ehpb=ehpb+fordepth(i)**4.0d0
      &          *rlornmr1(dd,dhpb(i),dhpb1(i),forcon(i))
-            fac=fordepth(i)**4
+            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))
@@ -4162,8 +4168,12 @@ C Calculate the distance between the two points and its difference from the
 C target distance.
           dd=dist(ii,jj)
           if (constr_dist.eq.11) then
-            ehpb=ehpb+fordepth(i)**4*rlornmr1(dd,dhpb(i),dhpb1(i))
-            fac=fordepth(i)**4*rlornmr1prim(dd,dhpb(i),dhpb1(i))/dd
+            ehpb=ehpb+fordepth(i)**4.0d0
+     &           *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))
@@ -5766,9 +5776,12 @@ c      do i=1,ndih_constr
         else
           difi=0.0
         endif
-cd        write (iout,'(2i5,4f8.3,2e14.5)') i,itori,rad2deg*phii,
-cd     &    rad2deg*phi0(i),  rad2deg*drange(i),
-cd     &    rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
+       if (energy_dec) then
+        write (iout,'(a6,2i5,4f8.3,2e14.5)') "edihc",
+     &    i,itori,rad2deg*phii,
+     &    rad2deg*phi0(i),  rad2deg*drange(i),
+     &    rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
+        endif
       enddo
 cd       write (iout,*) 'edihcnstr',edihcnstr
       return