implicit none
!-----------------------------------------------------------------------------
! Max. number of AA residues
- integer,parameter :: maxres=4000!1200
+ integer,parameter :: maxres=6000!1200
! Appr. max. number of interaction sites
integer,parameter :: maxres2=2*maxres
+! parameter (maxres6=6*maxres)
+! parameter (mmaxres2=(maxres2*(maxres2+1)/2))
!-----------------------------------------------------------------------------
+! Max. number of S-S bridges
+! integer,parameter :: maxss=20
+!-----------------------------------------------------------------------------
+! Max. number of derivatives of virtual-bond and side-chain vectors in theta
+! or phi.
+! integer,parameter :: maxdim=(maxres-1)*(maxres-2)/2
!-----------------------------------------------------------------------------
!
!
enddo
! Read preformed bridges.
if (ns.gt.0) then
- read (inp,*) nss
+ read (inp,*) nss
if (nss.gt.0) then
if(.not.allocated(ihpb)) allocate(ihpb(nss))
if(.not.allocated(jhpb)) allocate(jhpb(nss))
enddo
endif
endif
-!write(iout,*) "end read_bridge"
+! write(iout,*) "end read_bridge"
return
end subroutine read_bridge
!-----------------------------------------------------------------------------
! include 'COMMON.CONTROL'
! include 'COMMON.LOCAL'
! include 'COMMON.INTERACT'
+! Read coordinates from input
!
!el local variables
integer :: l,k,j,i,kanal
-! Read coordinates from input
-!
read(kanal,'(8f10.5)',end=10,err=10) &
((c(l,k),l=1,3),k=1,nres),&
((c(l,k+nres),l=1,3),k=nnt,nct)
end subroutine read_threadbase
!-----------------------------------------------------------------------------
#ifdef WHAM_RUN
- subroutine read_angles(kanal,iscor,energ,iprot,*)
+!el subroutine read_angles(kanal,iscor,energ,iprot,*)
+ subroutine read_angles(kanal,*)
use geometry_data
use energy_data
subroutine read_angles(kanal,*)
use geometry_data
+ ! use energy
+ ! use control
! implicit real*8 (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.GEO'
!-----------------------------------------------------------------------------
subroutine read_dist_constr
use MPI_data
+ ! use control
use geometry, only: dist
use geometry_data
use control_data
use geometry_data, only: c,nres
use energy_data
+ ! use control
use compare_data
use MD_data
! implicit real*8 (a-h,o-z)
! format.
use geometry_data, only: c
use energy_data
+ ! use control
! implicit real*8 (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.CHAIN'
return
end subroutine intout
!-----------------------------------------------------------------------------
+#ifdef CLUSTER
+ subroutine briefout(it,ener,free)!,plik)
+#else
subroutine briefout(it,ener)
-
+#endif
use geometry_data
use energy_data
+ ! use control
! implicit real*8 (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.IOUNITS'
! print '(a,i5)',intname,igeom
!el local variables
integer :: i,it
- real(kind=8) :: ener
-#ifdef WHAM_RUN
- integer :: iii
-#endif
+ real(kind=8) :: ener,free
+! character(len=80) :: plik
+! integer :: iii
#if defined(AIX) || defined(PGI)
open (igeom,file=intname,position='append')
open (igeom,file=intname,access='append')
#endif
#ifdef WHAM_RUN
- iii=igeom
+! iii=igeom
igeom=iout
#endif
IF (NSS.LE.9) THEN
+#ifdef CLUSTER
+ WRITE (igeom,180) IT,ENER,free,NSS,(IHPB(I),JHPB(I),I=1,NSS)
+ ELSE
+ WRITE (igeom,180) IT,ENER,free,NSS,(IHPB(I),JHPB(I),I=1,8)
+#else
WRITE (igeom,180) IT,ENER,NSS,(IHPB(I),JHPB(I),I=1,NSS)
ELSE
WRITE (igeom,180) IT,ENER,NSS,(IHPB(I),JHPB(I),I=1,9)
+#endif
WRITE (igeom,190) (IHPB(I),JHPB(I),I=10,NSS)
ENDIF
! IF (nvar.gt.nphi) WRITE (igeom,200) (RAD2DEG*THETA(I),I=3,NRES)
end subroutine reads
#endif
!-----------------------------------------------------------------------------
+! permut.F
+!-----------------------------------------------------------------------------
+ subroutine permut(isym)
+
+ use geometry_data, only: tabperm
+! implicit real*8 (a-h,o-z)
+! include 'DIMENSIONS'
+! include 'COMMON.LOCAL'
+! include 'COMMON.VAR'
+! include 'COMMON.CHAIN'
+! include 'COMMON.INTERACT'
+! include 'COMMON.IOUNITS'
+! include 'COMMON.GEO'
+! include 'COMMON.NAMES'
+! include 'COMMON.CONTROL'
+
+ integer :: n,isym
+! logical nextp
+!el external nextp
+ integer,dimension(isym) :: a
+! parameter(n=symetr)
+!el local variables
+ integer :: kkk,i
+
+ n=isym
+ if (n.eq.1) then
+ tabperm(1,1)=1
+ return
+ endif
+ kkk=0
+ do i=1,n
+ a(i)=i
+ enddo
+ 10 print *,(a(i),i=1,n)
+ kkk=kkk+1
+ do i=1,n
+ tabperm(kkk,i)=a(i)
+! write (iout,*) "tututu", kkk
+ enddo
+ if(nextp(n,a)) go to 10
+ return
+ end subroutine permut
+!-----------------------------------------------------------------------------
+ logical function nextp(n,a)
+
+ integer :: n,i,j,k,t
+! logical :: nextp
+ integer,dimension(n) :: a
+ i=n-1
+ 10 if(a(i).lt.a(i+1)) go to 20
+ i=i-1
+ if(i.eq.0) go to 20
+ go to 10
+ 20 j=i+1
+ k=n
+ 30 t=a(j)
+ a(j)=a(k)
+ a(k)=t
+ j=j+1
+ k=k-1
+ if(j.lt.k) go to 30
+ j=i
+ if(j.ne.0) go to 40
+ nextp=.false.
+ return
+ 40 j=j+1
+ if(a(j).lt.a(i)) go to 40
+ t=a(i)
+ a(i)=a(j)
+ a(j)=t
+ nextp=.true.
+ return
+ end function nextp
+!-----------------------------------------------------------------------------
!-----------------------------------------------------------------------------
end module io_base