introduction of different ftors for each site

[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..766d2d5 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))
@@ -5658,12 +5663,12 @@ c       write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
         difi=phii-phi0(i)
         if (difi.gt.drange(i)) then
           difi=difi-drange(i)
-          edihcnstr=edihcnstr+0.25d0*ftors*difi**4
-          gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
+          edihcnstr=edihcnstr+0.25d0*ftors(i)*difi**4
+          gloc(itori-3,icg)=gloc(itori-3,icg)+ftors(i)*difi**3
         else if (difi.lt.-drange(i)) then
           difi=difi+drange(i)
-          edihcnstr=edihcnstr+0.25d0*ftors*difi**4
-          gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
+          edihcnstr=edihcnstr+0.25d0*ftors(i)**difi**4
+          gloc(itori-3,icg)=gloc(itori-3,icg)+ftors(i)*difi**3
         endif
 !        write (iout,'(2i5,2f8.3,2e14.5)') i,itori,rad2deg*phii,
 !     &    rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
@@ -5762,18 +5767,21 @@ c      do i=1,ndih_constr
         difi=pinorm(phii-phi0(i))
         if (difi.gt.drange(i)) then
           difi=difi-drange(i)
-          edihcnstr=edihcnstr+0.25d0*ftors*difi**4
-          gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
+          edihcnstr=edihcnstr+0.25d0*ftors(i)*difi**4
+          gloc(itori-3,icg)=gloc(itori-3,icg)+ftors(i)*difi**3
         else if (difi.lt.-drange(i)) then
           difi=difi+drange(i)
-          edihcnstr=edihcnstr+0.25d0*ftors*difi**4
-          gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
+          edihcnstr=edihcnstr+0.25d0*ftors(i)*difi**4
+          gloc(itori-3,icg)=gloc(itori-3,icg)+ftors(i)*difi**3
         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(i)*difi**4,gloc(itori-3,icg)
+        endif
       enddo
 cd       write (iout,*) 'edihcnstr',edihcnstr
       return