nres2=2*nres
! Set lprn=.true. for debugging
lprn = .false.
- print *,"I ENTER CHAINBUILD"
+! print *,"I ENTER CHAINBUILD"
!
! Define the origin and orientation of the coordinate system and locate the
! first three CA's and SC(2).
write (iout,1212) restyp(itype(i,1),1),i,dist(i-1,i),&
alfai,be,dist(nres+i,i),rad2deg*alpha(nres+i,i,nres2+2),be1
enddo
- 1212 format (a3,'(',i3,')',2(f10.5,2f10.2))
+ 1212 format (a3,'(',i6,')',2(f10.5,2f10.2))
endif
rad2deg*alph(i),rad2deg*omeg(i)
enddo
endif
- 1212 format (a3,'(',i3,')',2(f15.10,2f10.2))
+ 1212 format (a3,'(',i6,')',2(f15.10,2f10.2))
#ifdef TIMING
time_intfcart=time_intfcart+MPI_Wtime()-time01
#endif
character(len=3) :: seq,res
! character*5 atom
character(len=80) :: card
- real(kind=8),dimension(3,20) :: sccor
+ real(kind=8),dimension(3,40) :: sccor
integer :: i,j,iti !el rescode,
logical :: lside,lprn
real(kind=8) :: di,cosfac,sinfac
! include 'DIMENSIONS'
! include 'COMMON.CHAIN'
integer :: i,j,ires,nscat
- real(kind=8),dimension(3,20) :: sccor
+ real(kind=8),dimension(3,40) :: sccor
real(kind=8) :: sccmj
! print *,"I am in sccenter",ires,nscat
do j=1,3
' centroid coordinates'/ &
' ', 6X,'X',11X,'Y',11X,'Z',&
10X,'X',11X,'Y',11X,'Z')
- 110 format (a,'(',i3,')',6f12.5)
+ 110 format (a,'(',i6,')',6f12.5)
return
end subroutine cartprint
!-----------------------------------------------------------------------------
! common /rotmat/
allocate(t(3,3,nres),r(3,3,nres))
allocate(prod(3,3,nres),rt(3,3,nres)) !(3,3,maxres)
+ print *,"before permutations",maxperm,maxsym
+
! common /refstruct/
if(.not.allocated(cref)) allocate(cref(3,nres2+2,maxperm)) !(3,maxres2+2,maxperm)
+ print *,"cref"
!elwrite(iout,*) "jestem w alloc geo 2"
- allocate(crefjlee(3,nres2+2)) !(3,maxres2+2)
+! allocate(crefjlee(3,nres2+2)) !(3,maxres2+2)
+ if (.not.allocated(crefjlee)) allocate (crefjlee(3,nres2+2))
if(.not.allocated(chain_rep)) allocate(chain_rep(3,nres2+2,maxsym)) !(3,maxres2+2,maxsym)
+ print *,"chain_rep"
if(.not.allocated(tabperm)) allocate(tabperm(maxperm,maxsym)) !(maxperm,maxsym)
! common /from_zscore/ in module.compare
!----------------------
integer :: chain_end,ireturnval,idum,mnumi1
real*8 :: difference,xi,boxsize,x,xtemp,box2shift
real(kind=8),dimension(3) :: boxx
- real(kind=8),dimension(3,100) :: xorg
- integer,dimension(100) :: posdummy
+ real(kind=8),dimension(3,10000) :: xorg
+ integer,dimension(10000) :: posdummy
!C change suggested by Ana - end
j=1