X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc-HCD-5D%2Fgradient_p.F;h=adafa5374ce70d65a22d596e39d6c0c57c0ded7e;hb=5836ecdab5a8b95f079bbf6e07374dee3fce8a26;hp=82b8c34eb5be51ffe9f24da2fd4c74f36b5e073d;hpb=a05e8996b6fb955dc21aef7a85db21ee73d0a9d3;p=unres.git

diff --git a/source/unres/src-HCD-5D/gradient_p.F b/source/unres/src-HCD-5D/gradient_p.F
index 82b8c34..adafa53 100644
--- a/source/unres/src-HCD-5D/gradient_p.F
+++ b/source/unres/src-HCD-5D/gradient_p.F
@@ -335,6 +335,11 @@ c---------------------------------------------------------------------------
       integer i,j,kk
 #ifdef DEBUG
       write (iout,*)"Converting virtual-bond gradient to CA/SC gradient"
+      write (iout,*) "dC/dX gradient"
+      do i=0,nres
+        write (iout,'(i5,3f10.5,5x,3f10.5)') i,(gcart(j,i),j=1,3),
+     &      (gxcart(j,i),j=1,3)
+      enddo
 #endif
       do i=nres,1,-1
         do j=1,3
@@ -345,17 +350,24 @@ c---------------------------------------------------------------------------
 !            (gcart_new(j,i),j=1,3),(gxcart(j,i),j=1,3)
       enddo
 ! Correction: dummy residues
-      if (nnt.gt.1) then
-        do j=1,3
-          gcart(j,nnt)=gcart(j,nnt)+gcart(j,1)
-        enddo
-      endif
-      if (nct.lt.nres) then
-        do j=1,3
-!          gcart_new(j,nct)=gcart_new(j,nct)+gcart_new(j,nres)
-          gcart(j,nct)=gcart(j,nct)+gcart(j,nres)
-        enddo
-      endif
+      do i=2,nres
+        if (itype(i-1).eq.ntyp1 .and. itype(i).ne.ntyp1) then
+          gcart(:,i)=gcart(:,i)+gcart(:,i-1)
+        else if (itype(i-1).ne.ntyp1 .and. itype(i).eq.ntyp1) then
+          gcart(:,i-1)=gcart(:,i-1)+gcart(:,i)
+        endif
+      enddo
+c      if (nnt.gt.1) then
+c        do j=1,3
+c          gcart(j,nnt)=gcart(j,nnt)+gcart(j,1)
+c        enddo
+c      endif
+c      if (nct.lt.nres) then
+c        do j=1,3
+c!          gcart_new(j,nct)=gcart_new(j,nct)+gcart_new(j,nres)
+c          gcart(j,nct)=gcart(j,nct)+gcart(j,nres)
+c        enddo
+c      endif
 #ifdef DEBUG
       write (iout,*) "CA/SC gradient"
       do i=1,nres