hidden part of debug

[unres.git] / source / wham / src-M / energy_p_new.F

diff --git a/source/wham/src-M/energy_p_new.F b/source/wham/src-M/energy_p_new.F
index 413817c..83adc13 100644 (file)
--- a/source/wham/src-M/energy_p_new.F
+++ b/source/wham/src-M/energy_p_new.F
@@ -107,7 +107,7 @@ c      write (iout,*) "ft(6)",fact(6)," evdw",evdw," evdw_t",evdw_t
       etot=wsc*(evdw+fact(6)*evdw_t)+wscp*evdw2+welec*fact(1)*ees
      & +wvdwpp*evdw1
      & +wang*ebe+wtor*fact(1)*etors+wscloc*escloc
-     & +wstrain*ehpb+nss*ebr+wcorr*fact(3)*ecorr+wcorr5*fact(4)*ecorr5
+     & +wstrain*ehpb+wcorr*fact(3)*ecorr+wcorr5*fact(4)*ecorr5
      & +wcorr6*fact(5)*ecorr6+wturn4*fact(3)*eello_turn4
      & +wturn3*fact(2)*eello_turn3+wturn6*fact(5)*eturn6
      & +wel_loc*fact(2)*eel_loc+edihcnstr+wtor_d*fact(2)*etors_d
@@ -116,7 +116,7 @@ c      write (iout,*) "ft(6)",fact(6)," evdw",evdw," evdw_t",evdw_t
       etot=wsc*(evdw+fact(6)*evdw_t)+wscp*evdw2
      & +welec*fact(1)*(ees+evdw1)
      & +wang*ebe+wtor*fact(1)*etors+wscloc*escloc
-     & +wstrain*ehpb+nss*ebr+wcorr*fact(3)*ecorr+wcorr5*fact(4)*ecorr5
+     & +wstrain*ehpb+wcorr*fact(3)*ecorr+wcorr5*fact(4)*ecorr5
      & +wcorr6*fact(5)*ecorr6+wturn4*fact(3)*eello_turn4
      & +wturn3*fact(2)*eello_turn3+wturn6*fact(5)*eturn6
      & +wel_loc*fact(2)*eel_loc+edihcnstr+wtor_d*fact(2)*etors_d
@@ -232,6 +232,7 @@ c     &   +wsccor*fact(1)*gsccor_loc(i)
 c BYLA ROZNICA Z CLUSTER< OSTATNIA LINIA DODANA
       enddo
       endif
+      if (dyn_ss) call dyn_set_nss
       return
       end
 C------------------------------------------------------------------------
@@ -783,6 +784,7 @@ C
       include 'COMMON.ENEPS'
       include 'COMMON.IOUNITS'
       include 'COMMON.CALC'
+      include 'COMMON.SBRIDGE'
       logical lprn
       common /srutu/icall
       integer icant
@@ -814,6 +816,26 @@ 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
+C            write (iout,'(a6,2i5,0pf7.3,a3,2f10.3)')
+C     &                        'evdw',i,j,evdwij,' ss',evdw,evdw_t
+C triple bond artifac removal
+             do k=j+1,iend(i,iint)
+C search over all next residues
+              if (dyn_ss_mask(k)) then
+C check if they are cysteins
+C              write(iout,*) 'k=',k
+              call triple_ssbond_ene(i,j,k,evdwij)
+C call the energy function that removes the artifical triple disulfide
+C bond the soubroutine is located in ssMD.F
+              evdw=evdw+evdwij
+C             write (iout,'(a6,2i5,0pf7.3,a3,2f10.3)')
+C     &                        'evdw',i,j,evdwij,'tss',evdw,evdw_t
+              endif!dyn_ss_mask(k)
+             enddo! k
+            ELSE
             ind=ind+1
             itypj=iabs(itype(j))
             if (itypj.eq.ntyp1) cycle
@@ -907,6 +929,8 @@ C Calculate the radial part of the gradient
 C Calculate angular part of the gradient.
             call sc_grad
             endif
+C            write(iout,*)  "partial sum", evdw, evdw_t
+            ENDIF    ! dyn_ss            
           enddo      ! j
         enddo        ! iint
       enddo          ! i
@@ -2943,10 +2967,15 @@ 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. 
+C        if (ii.gt.nres .and. iabs(itype(iii)).eq.1 .and. 
+C     & iabs(itype(jjj)).eq.1) then
+
+       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
+           endif
         else
 C Calculate the distance between the two points and its difference from the
 C target distance.
@@ -4630,6 +4659,7 @@ c   3 = SC...Ca...Ca...SCi
            esccor=esccor+v1ij*cosphi+v2ij*sinphi
            gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
          enddo
+C      write (iout,*)"EBACK_SC_COR",esccor,i
 c      write (iout,*) "EBACK_SC_COR",i,v1ij*cosphi+v2ij*sinphi,intertyp,
 c     & nterm_sccor(isccori,isccori1),isccori,isccori1
 c        gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci