Merge branch 'prerelease-3.2.1' into devel

[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 5ad53f1..0ba8f26 100644 (file)
--- a/source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new_barrier.F
@@ -4081,48 +4081,54 @@ cmc        if (ii.gt.nres .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then
 C 18/07/06 MC: Use the convention that the first nss pairs are SS bonds
         if (.not.dyn_ss .and. i.le.nss) then
 C 15/02/13 CC dynamic SSbond - additional check
+<<<<<<< HEAD
          if (ii.gt.nres .and. iabs(itype(iii)).eq.1 .and.
      & iabs(itype(jjj)).eq.1) then
+=======
+         if (ii.gt.nres 
+     &       .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then 
+>>>>>>> prerelease-3.2.1
           call ssbond_ene(iii,jjj,eij)
           ehpb=ehpb+2*eij
+         endif
 cd          write (iout,*) "eij",eij
          endif
         else
 C Calculate the distance between the two points and its difference from the
 C target distance.
-        dd=dist(ii,jj)
-        rdis=dd-dhpb(i)
+          dd=dist(ii,jj)
+            rdis=dd-dhpb(i)
 C Get the force constant corresponding to this distance.
-        waga=forcon(i)
+            waga=forcon(i)
 C Calculate the contribution to energy.
-        ehpb=ehpb+waga*rdis*rdis
+            ehpb=ehpb+waga*rdis*rdis
 C
 C Evaluate gradient.
 C
-        fac=waga*rdis/dd
+            fac=waga*rdis/dd
 cd      print *,'i=',i,' ii=',ii,' jj=',jj,' dhpb=',dhpb(i),' dd=',dd,
 cd   &   ' waga=',waga,' fac=',fac
-        do j=1,3
-          ggg(j)=fac*(c(j,jj)-c(j,ii))
-        enddo
+            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
+          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
+          endif
 cgrad        do j=iii,jjj-1
 cgrad          do k=1,3
 cgrad            ghpbc(k,j)=ghpbc(k,j)+ggg(k)
 cgrad          enddo
 cgrad        enddo
-        do k=1,3
-          ghpbc(k,jjj)=ghpbc(k,jjj)+ggg(k)
-          ghpbc(k,iii)=ghpbc(k,iii)-ggg(k)
-        enddo
+          do k=1,3
+            ghpbc(k,jjj)=ghpbc(k,jjj)+ggg(k)
+            ghpbc(k,iii)=ghpbc(k,iii)-ggg(k)
+          enddo
         endif
       enddo
       ehpb=0.5D0*ehpb
@@ -8040,12 +8046,12 @@ C                                                                              C
 C          o             o                                                     C
 C     \   /l\           /j\   /                                                C
 C      \ /   \         /   \ /                                                 C
-C       o| o |         | o |o                                                  C
+C       o| o |         | o |o                                                  C                
 C     \ j|/k\|      \  |/k\|l                                                  C
 C      \ /   \       \ /   \                                                   C
 C       o             o                                                        C
-C       i             i                                                        C
-C                                                                              C
+C       i             i                                                        C 
+C                                                                              C           
 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
 cd      write (2,*) 'eello6_graph2: i,',i,' j',j,' k',k,' l',l
 C AL 7/4/01 s1 would occur in the sixth-order moment, 
@@ -8216,10 +8222,10 @@ c----------------------------------------------------------------------------
       double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2)
       logical swap
 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
-C                                                                              C
+C                                                                              C 
 C      Parallel       Antiparallel                                             C
 C                                                                              C
-C          o             o                                                     C
+C          o             o                                                     C 
 C         /l\   /   \   /j\                                                    C 
 C        /   \ /     \ /   \                                                   C
 C       /| o |o       o| o |\                                                  C
@@ -8333,7 +8339,7 @@ c----------------------------------------------------------------------------
      & auxvec1(2),auxmat1(2,2)
       logical swap
 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
-C                                                                              C
+C                                                                              C                       
 C      Parallel       Antiparallel                                             C
 C                                                                              C
 C          o             o                                                     C
@@ -8341,10 +8347,10 @@ C         /l\   /   \   /j\                                                    C
 C        /   \ /     \ /   \                                                   C
 C       /| o |o       o| o |\                                                  C
 C     \ j|/k\|      \  |/k\|l                                                  C
-C      \ /   \       \ /   \                                                   C
+C      \ /   \       \ /   \                                                   C 
 C       o     \       o     \                                                  C
 C       i             i                                                        C
-C                                                                              C
+C                                                                              C 
 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
 C
 C 4/7/01 AL Component s1 was removed, because it pertains to the respective