Merge branch 'devel' of mmka:unres into czarek

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

diff --git a/source/unres/src_MD/energy_p_new_barrier.F b/source/unres/src_MD/energy_p_new_barrier.F
index 981a461..3001a22 100644 (file)
--- a/source/unres/src_MD/energy_p_new_barrier.F
+++ b/source/unres/src_MD/energy_p_new_barrier.F
@@ -131,6 +131,11 @@ C
 C Calculate electrostatic (H-bonding) energy of the main chain.
 C
   107 continue
+cmc
+cmc Sep-06: egb takes care of dynamic ss bonds too
+cmc
+      if (dyn_ss) call dyn_set_nss
+
 c      print *,"Processor",myrank," computed USCSC"
 #ifdef TIMING
 #ifdef MPI
@@ -1552,6 +1557,7 @@ C
       include 'COMMON.IOUNITS'
       include 'COMMON.CALC'
       include 'COMMON.CONTROL'
+      include 'COMMON.SBRIDGE'
       logical lprn
       evdw=0.0D0
 ccccc      energy_dec=.false.
@@ -1580,6 +1586,10 @@ C Calculate SC interaction energy.
 C
         do iint=1,nint_gr(i)
           do j=istart(i,iint),iend(i,iint)
+            IF (dyn_ss_mask(i).and.dyn_ss_mask(j)) THEN
+              call dyn_ssbond_ene(i,j,evdwij)
+              evdw=evdw+evdwij
+            ELSE
             ind=ind+1
             itypj=itype(j)
 c            dscj_inv=dsc_inv(itypj)
@@ -1689,6 +1699,7 @@ C Calculate angular part of the gradient.
 #else
             call sc_grad
 #endif
+            ENDIF    ! dyn_ss            
           enddo      ! j
         enddo        ! iint
       enddo          ! i
@@ -4246,8 +4257,8 @@ C
       include 'COMMON.IOUNITS'
       dimension ggg(3)
       ehpb=0.0D0
-cd      write(iout,*)'edis: nhpb=',nhpb,' fbr=',fbr
-cd      write(iout,*)'link_start=',link_start,' link_end=',link_end
+      write(iout,*)'edis: nhpb=',nhpb,' fbr=',fbr
+      write(iout,*)'link_start=',link_start,' link_end=',link_end
       if (link_end.eq.0) return
       do i=link_start,link_end
 C If ihpb(i) and jhpb(i) > NRES, this is a SC-SC distance, otherwise a
@@ -4269,7 +4280,7 @@ C    distance and angle dependent SS bond potential.
         if (ii.gt.nres .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then
           call ssbond_ene(iii,jjj,eij)
           ehpb=ehpb+2*eij
-cd          write (iout,*) "eij",eij
+          write (iout,*) "eij",eij
         else if (ii.gt.nres .and. jj.gt.nres) then
 c Restraints from contact prediction
           dd=dist(ii,jj)
@@ -4409,6 +4420,7 @@ c      dscj_inv=dsc_inv(itypj)
       eij=akcm*deltad*deltad+akth*(deltat1*deltat1+deltat2*deltat2)
      &  +akct*deltad*deltat12+ebr
      &  +v1ss*cosphi+v2ss*cosphi*cosphi+v3ss*cosphi*cosphi*cosphi
+     &  +ss_depth
 c      write(iout,*) i,j,"rij",rij,"d0cm",d0cm," akcm",akcm," akth",akth,
 c     &  " akct",akct," deltad",deltad," deltat",deltat1,deltat2,
 c     &  " deltat12",deltat12," eij",eij