intoduction of quartic restrains in multichain, bugfix in single chain

[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 b88ee57..745f7d5 100644 (file)
--- a/source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new_barrier.F
@@ -4084,8 +4084,12 @@ C
       include 'COMMON.VAR'
       include 'COMMON.INTERACT'
       include 'COMMON.IOUNITS'
+      include 'COMMON.CONTROL'
       dimension ggg(3)
       ehpb=0.0D0
+      do i=1,3
+       ggg(i)=0.0d0
+      enddo
 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
@@ -4116,21 +4120,74 @@ C 15/02/13 CC dynamic SSbond - additional check
           ehpb=ehpb+2*eij
          endif
 cd          write (iout,*) "eij",eij
+cd   &   ' waga=',waga,' fac=',fac
+        else if (ii.gt.nres .and. jj.gt.nres) then
+c Restraints from contact prediction
+          dd=dist(ii,jj)
+          if (constr_dist.eq.11) then
+            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
+           else
+          if (dhpb1(i).gt.0.0d0) then
+            ehpb=ehpb+2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
+            fac=forcon(i)*gnmr1prim(dd,dhpb(i),dhpb1(i))/dd
+c            write (iout,*) "beta nmr",
+c     &        dd,2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
+          else
+            dd=dist(ii,jj)
+            rdis=dd-dhpb(i)
+C Get the force constant corresponding to this distance.
+            waga=forcon(i)
+C Calculate the contribution to energy.
+            ehpb=ehpb+waga*rdis*rdis
+c            write (iout,*) "beta reg",dd,waga*rdis*rdis
+C
+C Evaluate gradient.
+C
+            fac=waga*rdis/dd
+          endif
+          endif
+          do j=1,3
+            ggg(j)=fac*(c(j,jj)-c(j,ii))
+          enddo
+          do j=1,3
+            ghpbx(j,iii)=ghpbx(j,iii)-ggg(j)
+            ghpbx(j,jjj)=ghpbx(j,jjj)+ggg(j)
+          enddo
+          do k=1,3
+            ghpbc(k,jjj)=ghpbc(k,jjj)+ggg(k)
+            ghpbc(k,iii)=ghpbc(k,iii)-ggg(k)
+          enddo
         else
 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)**4.0d0
+     &           *rlornmr1(dd,dhpb(i),dhpb1(i),forcon(i))
+            fac=fordepth(i)**4.0d0
+     &           *rlornmr1prim(dd,dhpb(i),dhpb1(i),forcon(i))/dd
+           else   
+          if (dhpb1(i).gt.0.0d0) then
+            ehpb=ehpb+2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
+            fac=forcon(i)*gnmr1prim(dd,dhpb(i),dhpb1(i))/dd
+c            write (iout,*) "alph nmr",
+c     &        dd,2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
+          else
             rdis=dd-dhpb(i)
 C Get the force constant corresponding to this distance.
             waga=forcon(i)
 C Calculate the contribution to energy.
             ehpb=ehpb+waga*rdis*rdis
+c            write (iout,*) "alpha reg",dd,waga*rdis*rdis
 C
 C Evaluate gradient.
 C
             fac=waga*rdis/dd
-cd      print *,'i=',i,' ii=',ii,' jj=',jj,' dhpb=',dhpb(i),' dd=',dd,
-cd   &   ' waga=',waga,' fac=',fac
+          endif
+          endif
             do j=1,3
               ggg(j)=fac*(c(j,jj)-c(j,ii))
             enddo
@@ -4154,7 +4211,7 @@ cgrad        enddo
           enddo
         endif
       enddo
-      ehpb=0.5D0*ehpb
+      if (constr_dist.ne.11) ehpb=0.5D0*ehpb
       return
       end
 C--------------------------------------------------------------------------
@@ -7774,9 +7831,9 @@ cd        ghalf=0.0d0
 cold        ghalf=0.5d0*eel5*eij*gacont_hbr(ll,kk,k)
 cgrad        ghalf=0.5d0*ggg2(ll)
 cd        ghalf=0.0d0
-        gradcorr5(ll,k)=gradcorr5(ll,k)+ghalf+ekont*derx(ll,2,2)
+        gradcorr5(ll,k)=gradcorr5(ll,k)+ekont*derx(ll,2,2)
         gradcorr5(ll,k+1)=gradcorr5(ll,k+1)+ekont*derx(ll,3,2)
-        gradcorr5(ll,l)=gradcorr5(ll,l)+ghalf+ekont*derx(ll,4,2)
+        gradcorr5(ll,l)=gradcorr5(ll,l)+ekont*derx(ll,4,2)
         gradcorr5(ll,l1)=gradcorr5(ll,l1)+ekont*derx(ll,5,2)
         gradcorr5_long(ll,l)=gradcorr5_long(ll,l)+gradcorr5kl
         gradcorr5_long(ll,k)=gradcorr5_long(ll,k)-gradcorr5kl