change for lipid last gly

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 2647bce..443471d 100644 (file)
--- a/source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new_barrier.F
@@ -141,7 +141,7 @@ cmc Sep-06: egb takes care of dynamic ss bonds too
 cmc
 c      if (dyn_ss) call dyn_set_nss
 
-c      print *,"Processor",myrank," computed USCSC"
+C      print *,"Processor",myrank," computed USCSC"
 #ifdef TIMING
       time01=MPI_Wtime() 
 #endif
@@ -232,7 +232,7 @@ C#undef DEBUG
       enddo
 #endif
       endif
-c      print *,"Processor",myrank," left VEC_AND_DERIV"
+C      print *,"Processor",myrank," left VEC_AND_DERIV"
       if (ipot.lt.6) then
 #ifdef SPLITELE
          if (welec.gt.0d0.or.wvdwpp.gt.0d0.or.wel_loc.gt.0d0.or.
@@ -254,11 +254,11 @@ c      print *,"Processor",myrank," left VEC_AND_DERIV"
             eello_turn4=0.0d0
          endif
       else
-        write (iout,*) "Soft-spheer ELEC potential"
+C        write (iout,*) "Soft-spheer ELEC potential"
 c        call eelec_soft_sphere(ees,evdw1,eel_loc,eello_turn3,
 c     &   eello_turn4)
       endif
-c      print *,"Processor",myrank," computed UELEC"
+C      print *,"Processor",myrank," computed UELEC"
 C
 C Calculate excluded-volume interaction energy between peptide groups
 C and side chains.
@@ -281,9 +281,9 @@ c
 C 
 C Calculate the disulfide-bridge and other energy and the contributions
 C from other distance constraints.
-cd    print *,'Calling EHPB'
+C      print *,'Calling EHPB'
       call edis(ehpb)
-cd    print *,'EHPB exitted succesfully.'
+C      print *,'EHPB exitted succesfully.'
 C
 C Calculate the virtual-bond-angle energy.
 C
@@ -300,13 +300,13 @@ C energy function
         ebe=0
         ethetacnstr=0
       endif
-c      print *,"Processor",myrank," computed UB"
+C       print *,"Processor",myrank," computed UB"
 C
 C Calculate the SC local energy.
 C
 C      print *,"TU DOCHODZE?"
       call esc(escloc)
-c      print *,"Processor",myrank," computed USC"
+C      print *,"Processor",myrank," computed USC"
 C
 C Calculate the virtual-bond torsional energy.
 C
@@ -325,7 +325,7 @@ C energy function
        etors=0
        edihcnstr=0
       endif
-c      print *,"Processor",myrank," computed Utor"
+C      print *,"Processor",myrank," computed Utor"
 C
 C 6/23/01 Calculate double-torsional energy
 C
@@ -334,7 +334,7 @@ C
       else
        etors_d=0
       endif
-c      print *,"Processor",myrank," computed Utord"
+C      print *,"Processor",myrank," computed Utord"
 C
 C 21/5/07 Calculate local sicdechain correlation energy
 C
@@ -344,7 +344,7 @@ C
         esccor=0.0d0
       endif
 C      print *,"PRZED MULIt"
-c      print *,"Processor",myrank," computed Usccorr"
+C      print *,"Processor",myrank," computed Usccorr"
 C 
 C 12/1/95 Multi-body terms
 C
@@ -5125,6 +5125,7 @@ C Derivatives in gamma(i+1)
      &*((sslipi+sslipj)/2.0d0*lipscale+1.0d0)
 
 C Cartesian derivatives
+!DIR$ UNROLL(0)
         do l=1,3
 c            ghalf1=0.5d0*agg(l,1)
 c            ghalf2=0.5d0*agg(l,2)
@@ -5814,6 +5815,7 @@ C
       include 'COMMON.CONTROL'
       include 'COMMON.SPLITELE'
       dimension ggg(3)
+      integer xshift,yshift,zshift
       evdw2=0.0D0
       evdw2_14=0.0d0
 c        print *,boxxsize,boxysize,boxzsize,'wymiary pudla'
@@ -6395,8 +6397,9 @@ C
 c      time11=dexp(-2*time)
 c      time12=1.0d0
       etheta=0.0D0
-c     write (*,'(a,i2)') 'EBEND ICG=',icg
+     write (*,'(a,i2)') 'EBEND ICG=',icg
       do i=ithet_start,ithet_end
+        if (i.le.2) cycle
         if ((itype(i-1).eq.ntyp1).or.itype(i-2).eq.ntyp1
      &  .or.itype(i).eq.ntyp1) cycle
 C Zero the energy function and its derivative at 0 or pi.
@@ -6415,7 +6418,8 @@ C Zero the energy function and its derivative at 0 or pi.
           ichir22=isign(1,itype(i))
          endif
 
-        if (i.gt.3 .and. itype(i-3).ne.ntyp1) then
+        if (i.gt.3 ) then
+         if (itype(i-3).ne.ntyp1) then
 #ifdef OSF
          phii=phi(i)
           if (phii.ne.phii) phii=150.0
@@ -6428,6 +6432,11 @@ C Zero the energy function and its derivative at 0 or pi.
           y(1)=0.0D0
           y(2)=0.0D0
         endif
+        else 
+          y(1)=0.0D0
+          y(2)=0.0D0
+        endif
+
         if (i.lt.nres .and. itype(i+1).ne.ntyp1) then
 #ifdef OSF
          phii1=phi(i+1)
@@ -6669,6 +6678,7 @@ C
       logical lprn /.false./, lprn1 /.false./
       etheta=0.0D0
       do i=ithet_start,ithet_end
+               if (i.le.2) cycle
 c        print *,i,itype(i-1),itype(i),itype(i-2)
 C        if (itype(i-1).eq.ntyp1) cycle
         if ((itype(i-1).eq.ntyp1).or.itype(i-2).eq.ntyp1
@@ -6686,7 +6696,8 @@ C        print *,i,theta(i)
           sinkt(k)=dsin(k*theti2)
         enddo
 C        print *,ethetai
-        if (i.gt.3 .and. itype(i-3).ne.ntyp1) then
+        if (i.gt.3) then 
+         if (itype(i-3).ne.ntyp1) then
 #ifdef OSF
           phii=phi(i)
           if (phii.ne.phii) phii=150.0
@@ -6707,6 +6718,15 @@ C propagation of chirality for glycine type
             sinph1(k)=0.0d0
           enddo 
         endif
+        else
+          phii=0.0d0
+          do k=1,nsingle
+          ityp1=ithetyp((itype(i-2)))
+            cosph1(k)=0.0d0
+            sinph1(k)=0.0d0
+          enddo
+        endif
+
         if (i.lt.nres .and. itype(i+1).ne.ntyp1) then
 #ifdef OSF
           phii1=phi(i+1)
@@ -11577,7 +11597,8 @@ C--bordlipbot--buffore ends
       eliptran=0.0
       do i=ilip_start,ilip_end
 C       do i=1,1
-        if (itype(i).eq.ntyp1) cycle
+        if ((itype(i).eq.ntyp1).or.(itype(i+1).eq.ntyp1).or.(i.eq.nres))
+     &    cycle
 
         positi=(mod(((c(3,i)+c(3,i+1))/2.0d0),boxzsize))
         if (positi.le.0.0) positi=positi+boxzsize