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Gradient correct, 180deg problem unresolved
[unres4.git]
/
source
/
unres
/
io.f90
diff --git
a/source/unres/io.f90
b/source/unres/io.f90
index
acbbc3d
..
243c8b6
100644
(file)
--- a/
source/unres/io.f90
+++ b/
source/unres/io.f90
@@
-632,6
+632,7
@@
endif
#endif
! print *,"Processor",myrank," leaves READRTNS"
endif
#endif
! print *,"Processor",myrank," leaves READRTNS"
+! write(iout,*) "end readrtns"
return
end subroutine readrtns
!-----------------------------------------------------------------------------
return
end subroutine readrtns
!-----------------------------------------------------------------------------
@@
-639,6
+640,7
@@
!
! Read molecular data.
!
!
! Read molecular data.
!
+! use control, only: ilen
use control_data
use geometry_data
use energy_data
use control_data
use geometry_data
use energy_data
@@
-701,16
+703,10
@@
allocate(itype(maxres)) !(maxres)
!
! Zero out tables.
allocate(itype(maxres)) !(maxres)
!
! Zero out tables.
-!
- do i=1,2*maxres
- do j=1,3
- c(j,i)=0.0D0
- dc(j,i)=0.0D0
- enddo
- enddo
- do i=1,maxres
- itype(i)=0
- enddo
+!
+ c(:,:)=0.0D0
+ dc(:,:)=0.0D0
+ itype(:)=0
!-----------------------------
!
! Body
!-----------------------------
!
! Body
@@
-885,7
+881,7
@@
! print *,'Finished reading pdb data'
if(me.eq.king.or..not.out1file) &
write (iout,'(a,i3,a,i3)')'nsup=',nsup,&
! print *,'Finished reading pdb data'
if(me.eq.king.or..not.out1file) &
write (iout,'(a,i3,a,i3)')'nsup=',nsup,&
- ' nstart_sup=',nstart_sup,"ergwergewrgae"
+ ' nstart_sup=',nstart_sup !,"ergwergewrgae"
!el if(.not.allocated(itype_pdb))
allocate(itype_pdb(nres))
do i=1,nres
!el if(.not.allocated(itype_pdb))
allocate(itype_pdb(nres))
do i=1,nres
@@
-933,8
+929,11
@@
itype(i)=rescode(i,sequence(i),iscode)
enddo
! Assign initial virtual bond lengths
itype(i)=rescode(i,sequence(i),iscode)
enddo
! Assign initial virtual bond lengths
+!elwrite(iout,*) "test_alloc"
if(.not.allocated(vbld)) allocate(vbld(2*nres))
if(.not.allocated(vbld)) allocate(vbld(2*nres))
+!elwrite(iout,*) "test_alloc"
if(.not.allocated(vbld_inv)) allocate(vbld_inv(2*nres))
if(.not.allocated(vbld_inv)) allocate(vbld_inv(2*nres))
+!elwrite(iout,*) "test_alloc"
do i=2,nres
vbld(i)=vbl
vbld_inv(i)=vblinv
do i=2,nres
vbld(i)=vbl
vbld_inv(i)=vblinv
@@
-950,35
+949,36
@@
! print '(20i4)',(itype(i),i=1,nres)
!----------------------------
!el reallocate tables
! print '(20i4)',(itype(i),i=1,nres)
!----------------------------
!el reallocate tables
- do i=1,maxres2
- do j=1,3
- c_alloc(j,i)=c(j,i)
- dc_alloc(j,i)=dc(j,i)
- enddo
- enddo
- do i=1,maxres
+! do i=1,maxres2
+! do j=1,3
+! c_alloc(j,i)=c(j,i)
+! dc_alloc(j,i)=dc(j,i)
+! enddo
+! enddo
+! do i=1,maxres
!elwrite(iout,*) "itype",i,itype(i)
!elwrite(iout,*) "itype",i,itype(i)
- itype_alloc(i)=itype(i)
- enddo
+! itype_alloc(i)=itype(i)
+! enddo
- deallocate(c)
- deallocate(dc)
- deallocate(itype)
- allocate(c(3,2*nres+2))
- allocate(dc(3,0:2*nres))
- allocate(itype(nres+2))
+! deallocate(c)
+! deallocate(dc)
+! deallocate(itype)
+! allocate(c(3,2*nres+4))
+! allocate(dc(3,0:2*nres+2))
+! allocate(itype(nres+2))
allocate(itel(nres+2))
allocate(itel(nres+2))
+ itel(:)=0
- do i=1,2*nres
- do j=1,3
- c(j,i)=c_alloc(j,i)
- dc(j,i)=dc_alloc(j,i)
- enddo
- enddo
- do i=1,nres+2
- itype(i)=itype_alloc(i)
- itel(i)=0
- enddo
+! do i=1,2*nres+2
+! do j=1,3
+! c(j,i)=c_alloc(j,i)
+! dc(j,i)=dc_alloc(j,i)
+! enddo
+! enddo
+! do i=1,nres+2
+! itype(i)=itype_alloc(i)
+! itel(i)=0
+! enddo
!--------------------------
do i=1,nres
#ifdef PROCOR
!--------------------------
do i=1,nres
#ifdef PROCOR
@@
-992,9
+992,9
@@
#else
else if (iabs(itype(i)).ne.20) then
#endif
#else
else if (iabs(itype(i)).ne.20) then
#endif
- itel(i)=1
+ itel(i)=1
else
else
- itel(i)=2
+ itel(i)=2
endif
enddo
if(me.eq.king.or..not.out1file)then
endif
enddo
if(me.eq.king.or..not.out1file)then
@@
-1088,7
+1088,7
@@
if (nstart_seq.eq.0) nstart_seq=nnt
if(me.eq.king.or..not.out1file) &
write (iout,*) 'nsup=',nsup,' nstart_sup=',nstart_sup,&
if (nstart_seq.eq.0) nstart_seq=nnt
if(me.eq.king.or..not.out1file) &
write (iout,*) 'nsup=',nsup,' nstart_sup=',nstart_sup,&
- ' nstart_seq=',nstart_seq,"242343453254"
+ ' nstart_seq=',nstart_seq !,"242343453254"
endif
!--- Zscore rms -------
if (nz_start.eq.0) nz_start=nnt
endif
!--- Zscore rms -------
if (nz_start.eq.0) nz_start=nnt