update HCD-5D

[unres.git] / source / unres / src-HCD-5D / lagrangian_lesyng.F

diff --git a/source/unres/src-HCD-5D/lagrangian_lesyng.F b/source/unres/src-HCD-5D/lagrangian_lesyng.F
index 4230e10..1180645 100644 (file)
--- a/source/unres/src-HCD-5D/lagrangian_lesyng.F
+++ b/source/unres/src-HCD-5D/lagrangian_lesyng.F
@@ -891,6 +891,7 @@ c---------------------------------------------------------------------------
       include 'COMMON.IOUNITS'
       include 'COMMON.LAGRANGE.5diag'
       include 'COMMON.INTERACT'
+      include 'COMMON.VAR'
       integer ndim
       double precision forces(3*ndim),accel(3,0:maxres2),rs(ndim),
      &  xsolv(ndim),d_a_vec(6*nres)
@@ -904,9 +905,18 @@ Compute accelerations in Calpha and SC
           innt=chain_border(1,ichain)
           inct=chain_border(2,ichain)
           do i=iposc,iposc+n-1
-            rs(i)=forces(3*(i-1)+j)
+            rs(i-iposc+1)=forces(3*(i-1)+j)
           enddo
+#ifdef DEBUG
+          write (iout,*) "j",j," chain",ichain
+          write (iout,*) "rs"
+          write (iout,'(f10.5)') (rs(i),i=1,n)
+#endif
           call FDISYS (n,DM(iposc),DU1(iposc),DU2(iposc),rs,xsolv)
+#ifdef DEBUG
+          write (iout,*) "xsolv"
+          write (iout,'(f10.5)') (xsolv(i),i=1,n)
+#endif
           ind=1
           do i=innt,inct
             if (itype(i).eq.10)then
@@ -988,7 +998,7 @@ C Convert d_a to virtual-bon-vector basis
       enddo
 #ifdef DEBUG
       write (iout,*) "d_a_vec"
-      write (iout,'(3f10.5)') (d_a_vec(j),j=1,dimen3)
+      write (iout,'(3f10.5)') (d_a_vec(j),j=1,3*(nct-nnt+nside))
 #endif
       return
       end