X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fcluster%2Fwham%2Fsrc-M%2Fenergy_p_new.F;h=a65c91cff30a024ecc99b1f49a77dd4807c2d486;hb=03b8a72f0445bc2539b8d3c286fb15ca24c0ff16;hp=642cd29008d30ad956d2de75cc2f384a06c623e0;hpb=903194f7faf51337c3e68cb8e0f785542b5d26a7;p=unres.git

diff --git a/source/cluster/wham/src-M/energy_p_new.F b/source/cluster/wham/src-M/energy_p_new.F
index 642cd29..a65c91c 100644
--- a/source/cluster/wham/src-M/energy_p_new.F
+++ b/source/cluster/wham/src-M/energy_p_new.F
@@ -2929,11 +2929,41 @@ C iii and jjj point to the residues for which the distance is assigned.
         endif
 C 24/11/03 AL: SS bridges handled separately because of introducing a specific
 C    distance and angle dependent SS bond potential.
-        if (ii.gt.nres .and. iabs(itype(iii)).eq.1 .and.
-     &  iabs(itype(jjj)).eq.1) then
+C        if (ii.gt.nres .and. iabs(itype(iii)).eq.1 .and.
+C     &  iabs(itype(jjj)).eq.1) then
+C          call ssbond_ene(iii,jjj,eij)
+C          ehpb=ehpb+2*eij
+C        else
+       if (.not.dyn_ss .and. i.le.nss) then
+         if (ii.gt.nres .and. iabs(itype(iii)).eq.1 .and.
+     & iabs(itype(jjj)).eq.1) then
           call ssbond_ene(iii,jjj,eij)
           ehpb=ehpb+2*eij
-        else
+           endif !ii.gt.neres
+        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
+C            ehpb=ehpb+fordepth(i)**4.0d0
+C     &          *rlornmr1(dd,dhpb(i),dhpb1(i),forcon(i))
+            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
+C          write (iout,'(a6,2i5,3f8.3)') "edisl",ii,jj,
+C     &    ehpb,fordepth(i),dd
+C            write(iout,*) ehpb,"atu?"
+C            ehpb,"tu?"
+C            fac=fordepth(i)**4.0d0
+C     &          *rlornmr1prim(dd,dhpb(i),dhpb1(i),forcon(i))/dd
+           else !constr_dist.eq.11
+          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 !dhpb(i).gt.0.00
+
 C Calculate the distance between the two points and its difference from the
 C target distance.
         dd=dist(ii,jj)
@@ -2946,6 +2976,8 @@ C
 C Evaluate gradient.
 C
         fac=waga*rdis/dd
+        endif !dhpb(i).gt.0
+        endif
 cd      print *,'i=',i,' ii=',ii,' jj=',jj,' dhpb=',dhpb(i),' dd=',dd,
 cd   &   ' waga=',waga,' fac=',fac
         do j=1,3
@@ -2960,6 +2992,53 @@ C Cartesian gradient in the SC vectors (ghpbx).
             ghpbx(j,jjj)=ghpbx(j,jjj)+ggg(j)
           enddo
         endif
+        else !ii.gt.nres
+C          write(iout,*) "before"
+          dd=dist(ii,jj)
+C          write(iout,*) "after",dd
+          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
+C            ehpb=ehpb+fordepth(i)**4*rlornmr1(dd,dhpb(i),dhpb1(i))
+C            fac=fordepth(i)**4*rlornmr1prim(dd,dhpb(i),dhpb1(i))/dd
+C            print *,ehpb,"tu?"
+C            write(iout,*) ehpb,"btu?",
+C     & dd,dhpb(i),dhpb1(i),fordepth(i),forcon(i)
+C          write (iout,'(a6,2i5,3f8.3)') "edisl",ii,jj,
+C     &    ehpb,fordepth(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
+          endif
+          endif
+        do j=1,3
+          ggg(j)=fac*(c(j,jj)-c(j,ii))
+        enddo
+cd      print '(i3,3(1pe14.5))',i,(ggg(j),j=1,3)
+C If this is a SC-SC distance, we need to calculate the contributions to the
+C Cartesian gradient in the SC vectors (ghpbx).
+        if (iii.lt.ii) then
+          do j=1,3
+            ghpbx(j,iii)=ghpbx(j,iii)-ggg(j)
+            ghpbx(j,jjj)=ghpbx(j,jjj)+ggg(j)
+          enddo
+        endif
         do j=iii,jjj-1
           do k=1,3
             ghpbc(k,j)=ghpbc(k,j)+ggg(k)
@@ -2967,7 +3046,7 @@ C Cartesian gradient in the SC vectors (ghpbx).
         enddo
         endif
       enddo
-      ehpb=0.5D0*ehpb
+      if (constr_dist.ne.11) ehpb=0.5D0*ehpb
       return
       end
 C--------------------------------------------------------------------------