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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.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)
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
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
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)
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
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"
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
#endif
return
end