use io_base
use geometry_data
use geometry
+ use control_data, only:maxterm_sccor
implicit none
!-----------------------------------------------------------------------------
! Max. number of residue types and parameters in expressions for
! parameter (maxtor=4,maxterm=10)
!-----------------------------------------------------------------------------
! Max number of torsional terms in SCCOR
- integer,parameter :: maxterm_sccor=6
+!el integer,parameter :: maxterm_sccor=6
!-----------------------------------------------------------------------------
character(len=1),dimension(:),allocatable :: secstruc !(maxres)
!-----------------------------------------------------------------------------
!
!-----------------------------------------------------------------------------
contains
-#ifndef WHAM_RUN
+#if .not. defined(WHAM_RUN) && .not. defined(CLUSTER)
!-----------------------------------------------------------------------------
! bank.F io_csa
!-----------------------------------------------------------------------------
endif
enddo
ndih_constr=ii
- deallocate(secstruc)
+! deallocate(secstruc)
return
100 continue
write(iout,'(A30,A80)')'Error reading file SECPRED',secpred
- deallocate(secstruc)
+! deallocate(secstruc)
return
110 continue
write(iout,'(A20)')'Error reading FTORS'
- deallocate(secstruc)
+! deallocate(secstruc)
return
end subroutine secstrp2dihc
!-----------------------------------------------------------------------------
' in position',i4)
return
end subroutine read_secstr_pred
-#endif
+!#endif
!-----------------------------------------------------------------------------
! parmread.F
!-----------------------------------------------------------------------------
! real(kind=8),dimension(maxterm,-maxtor:maxtor,-maxtor:maxtor,2) :: v1_el,v2_el !(maxterm,-maxtor:maxtor,-maxtor:maxtor,2)
!el allocate(v1_el(maxterm,-maxtor:maxtor,-maxtor:maxtor,2))
!el allocate(v2_el(maxterm,-maxtor:maxtor,-maxtor:maxtor,2))
-
!
! For printing parameters after they are read set the following in the UNRES
! C-shell script:
allocate(restok(ntyp+1)) !(ntyp+1)
allocate(abond0(maxbondterm,ntyp)) !(maxbondterm,ntyp)
+ dsc(:)=0.0d0
+ dsc_inv(:)=0.0d0
+
#ifdef CRYST_BOND
read (ibond,*) vbldp0,akp,mp,ip,pstok
do i=1,ntyp
do i=-ntyp,-1
itortyp(i)=-itortyp(-i)
enddo
- write (iout,*) 'ntortyp',ntortyp
+! itortyp(ntyp1)=ntortyp
+! itortyp(-ntyp1)=-ntortyp
do iblock=1,2
+ write (iout,*) 'ntortyp',ntortyp
do i=0,ntortyp-1
do j=-ntortyp+1,ntortyp-1
read (itorp,*,end=113,err=113) nterm(i,j,iblock),&
if (t1.ne.toronelet(i) .or. t2.ne.toronelet(j) &
.or. t3.ne.toronelet(k)) then
- write (iout,*) "Error in double torsional parameter file",&
+ write (iout,*) "Error in double torsional parameter file",&
i,j,k,t1,t2,t3
#ifdef MPI
call MPI_Finalize(Ierror)
write (iout,*) "Coefficients of the cumulants"
endif
read (ifourier,*) nloctyp
-write(iout,*) "nloctyp",nloctyp
+!write(iout,*) "nloctyp",nloctyp
!el from module energy-------
allocate(b1(2,-nloctyp-1:nloctyp+1)) !(2,-maxtor:maxtor)
allocate(b2(2,-nloctyp-1:nloctyp+1)) !(2,-maxtor:maxtor)
allocate(ee(2,2,-nloctyp-1:nloctyp+1))
allocate(ctilde(2,2,-nloctyp-1:nloctyp+1))
allocate(dtilde(2,2,-nloctyp-1:nloctyp+1)) !(2,2,-maxtor:maxtor)
+! el
+ b1(1,:)=0.0d0
+ b1(2,:)=0.0d0
!--------------------------------
do i=0,nloctyp-1
read (ifourier,*,end=115,err=115)
read (ifourier,*,end=115,err=115) (b(ii),ii=1,13)
if (lprint) then
- write (iout,*) 'Type',i
- write (iout,'(a,i2,a,f10.5)') ('b(',ii,')=',b(ii),ii=1,13)
+ write (iout,*) 'Type',i
+ write (iout,'(a,i2,a,f10.5)') ('b(',ii,')=',b(ii),ii=1,13)
endif
B1(1,i) = b(3)
B1(2,i) = b(5)
enddo
enddo
endif
-
!
! Read electrostatic-interaction parameters
!
if(me.eq.king) &
write(iout,'(/3a,2i3)') 'Potential is ',potname(ipot),&
', exponents are ',expon,2*expon
- goto (10,20,30,30,40) ipot
+! goto (10,20,30,30,40) ipot
+ select case(ipot)
!----------------------- LJ potential ---------------------------------
- 10 read (isidep,*,end=117,err=117)((eps(i,j),j=i,ntyp),i=1,ntyp),&
- (sigma0(i),i=1,ntyp)
- if (lprint) then
- write (iout,'(/a/)') 'Parameters of the LJ potential:'
- write (iout,'(a/)') 'The epsilon array:'
- call printmat(ntyp,ntyp,ntyp,iout,restyp,eps)
- write (iout,'(/a)') 'One-body parameters:'
- write (iout,'(a,4x,a)') 'residue','sigma'
- write (iout,'(a3,6x,f10.5)') (restyp(i),sigma0(i),i=1,ntyp)
- endif
- goto 50
+ case (1)
+! 10 read (isidep,*,end=117,err=117)((eps(i,j),j=i,ntyp),i=1,ntyp),&
+ read (isidep,*,end=117,err=117)((eps(i,j),j=i,ntyp),i=1,ntyp),&
+ (sigma0(i),i=1,ntyp)
+ if (lprint) then
+ write (iout,'(/a/)') 'Parameters of the LJ potential:'
+ write (iout,'(a/)') 'The epsilon array:'
+ call printmat(ntyp,ntyp,ntyp,iout,restyp,eps)
+ write (iout,'(/a)') 'One-body parameters:'
+ write (iout,'(a,4x,a)') 'residue','sigma'
+ write (iout,'(a3,6x,f10.5)') (restyp(i),sigma0(i),i=1,ntyp)
+ endif
+! goto 50
!----------------------- LJK potential --------------------------------
- 20 read (isidep,*,end=117,err=117)((eps(i,j),j=i,ntyp),i=1,ntyp),&
- (sigma0(i),i=1,ntyp),(rr0(i),i=1,ntyp)
- if (lprint) then
- write (iout,'(/a/)') 'Parameters of the LJK potential:'
- write (iout,'(a/)') 'The epsilon array:'
- call printmat(ntyp,ntyp,ntyp,iout,restyp,eps)
- write (iout,'(/a)') 'One-body parameters:'
- write (iout,'(a,4x,2a)') 'residue',' sigma ',' r0 '
- write (iout,'(a3,6x,2f10.5)') (restyp(i),sigma0(i),rr0(i),&
- i=1,ntyp)
- endif
- goto 50
+ case(2)
+! 20 read (isidep,*,end=117,err=117)((eps(i,j),j=i,ntyp),i=1,ntyp),&
+ read (isidep,*,end=117,err=117)((eps(i,j),j=i,ntyp),i=1,ntyp),&
+ (sigma0(i),i=1,ntyp),(rr0(i),i=1,ntyp)
+ if (lprint) then
+ write (iout,'(/a/)') 'Parameters of the LJK potential:'
+ write (iout,'(a/)') 'The epsilon array:'
+ call printmat(ntyp,ntyp,ntyp,iout,restyp,eps)
+ write (iout,'(/a)') 'One-body parameters:'
+ write (iout,'(a,4x,2a)') 'residue',' sigma ',' r0 '
+ write (iout,'(a3,6x,2f10.5)') (restyp(i),sigma0(i),rr0(i),&
+ i=1,ntyp)
+ endif
+! goto 50
!---------------------- GB or BP potential -----------------------------
- 30 do i=1,ntyp
- read (isidep,*,end=117,err=117)(eps(i,j),j=i,ntyp)
- enddo
- read (isidep,*,end=117,err=117)(sigma0(i),i=1,ntyp)
- read (isidep,*,end=117,err=117)(sigii(i),i=1,ntyp)
- read (isidep,*,end=117,err=117)(chip(i),i=1,ntyp)
- read (isidep,*,end=117,err=117)(alp(i),i=1,ntyp)
-! For the GB potential convert sigma'**2 into chi'
- if (ipot.eq.4) then
- do i=1,ntyp
- chip(i)=(chip(i)-1.0D0)/(chip(i)+1.0D0)
+ case(3:4)
+! 30 do i=1,ntyp
+ do i=1,ntyp
+ read (isidep,*,end=117,err=117)(eps(i,j),j=i,ntyp)
enddo
- endif
- if (lprint) then
- write (iout,'(/a/)') 'Parameters of the BP potential:'
- write (iout,'(a/)') 'The epsilon array:'
- call printmat(ntyp,ntyp,ntyp,iout,restyp,eps)
- write (iout,'(/a)') 'One-body parameters:'
- write (iout,'(a,4x,4a)') 'residue',' sigma ','s||/s_|_^2',&
- ' chip ',' alph '
- write (iout,'(a3,6x,4f10.5)') (restyp(i),sigma0(i),sigii(i),&
- chip(i),alp(i),i=1,ntyp)
- endif
- goto 50
+ read (isidep,*,end=117,err=117)(sigma0(i),i=1,ntyp)
+ read (isidep,*,end=117,err=117)(sigii(i),i=1,ntyp)
+ read (isidep,*,end=117,err=117)(chip(i),i=1,ntyp)
+ read (isidep,*,end=117,err=117)(alp(i),i=1,ntyp)
+! For the GB potential convert sigma'**2 into chi'
+ if (ipot.eq.4) then
+ do i=1,ntyp
+ chip(i)=(chip(i)-1.0D0)/(chip(i)+1.0D0)
+ enddo
+ endif
+ if (lprint) then
+ write (iout,'(/a/)') 'Parameters of the BP potential:'
+ write (iout,'(a/)') 'The epsilon array:'
+ call printmat(ntyp,ntyp,ntyp,iout,restyp,eps)
+ write (iout,'(/a)') 'One-body parameters:'
+ write (iout,'(a,4x,4a)') 'residue',' sigma ','s||/s_|_^2',&
+ ' chip ',' alph '
+ write (iout,'(a3,6x,4f10.5)') (restyp(i),sigma0(i),sigii(i),&
+ chip(i),alp(i),i=1,ntyp)
+ endif
+! goto 50
!--------------------- GBV potential -----------------------------------
- 40 read (isidep,*,end=117,err=117)((eps(i,j),j=i,ntyp),i=1,ntyp),&
- (sigma0(i),i=1,ntyp),(rr0(i),i=1,ntyp),(sigii(i),i=1,ntyp),&
- (chip(i),i=1,ntyp),(alp(i),i=1,ntyp)
- if (lprint) then
- write (iout,'(/a/)') 'Parameters of the GBV potential:'
- write (iout,'(a/)') 'The epsilon array:'
- call printmat(ntyp,ntyp,ntyp,iout,restyp,eps)
- write (iout,'(/a)') 'One-body parameters:'
- write (iout,'(a,4x,5a)') 'residue',' sigma ',' r0 ',&
- 's||/s_|_^2',' chip ',' alph '
- write (iout,'(a3,6x,5f10.5)') (restyp(i),sigma0(i),rr0(i),&
- sigii(i),chip(i),alp(i),i=1,ntyp)
- endif
- 50 continue
+ case(5)
+! 40 read (isidep,*,end=117,err=117)((eps(i,j),j=i,ntyp),i=1,ntyp),&
+ read (isidep,*,end=117,err=117)((eps(i,j),j=i,ntyp),i=1,ntyp),&
+ (sigma0(i),i=1,ntyp),(rr0(i),i=1,ntyp),(sigii(i),i=1,ntyp),&
+ (chip(i),i=1,ntyp),(alp(i),i=1,ntyp)
+ if (lprint) then
+ write (iout,'(/a/)') 'Parameters of the GBV potential:'
+ write (iout,'(a/)') 'The epsilon array:'
+ call printmat(ntyp,ntyp,ntyp,iout,restyp,eps)
+ write (iout,'(/a)') 'One-body parameters:'
+ write (iout,'(a,4x,5a)') 'residue',' sigma ',' r0 ',&
+ 's||/s_|_^2',' chip ',' alph '
+ write (iout,'(a3,6x,5f10.5)') (restyp(i),sigma0(i),rr0(i),&
+ sigii(i),chip(i),alp(i),i=1,ntyp)
+ endif
+ case default
+ write(iout,*)"Wrong ipot"
+! 50 continue
+ end select
+ continue
close (isidep)
!-----------------------------------------------------------------------
! Calculate the "working" parameters of SC interactions.
allocate(aa(ntyp1,ntyp1),bb(ntyp1,ntyp1),chi(ntyp1,ntyp1)) !(ntyp,ntyp)
allocate(sigma(0:ntyp1,0:ntyp1),r0(ntyp1,ntyp1)) !(0:ntyp1,0:ntyp1)
do i=1,ntyp1
- do j=1,ntyp1
- aa(i,j)=0.0D0
- bb(i,j)=0.0D0
- chi(i,j)=0.0D0
- sigma(i,j)=0.0D0
- r0(i,j)=0.0D0
+ do j=1,ntyp1
+ aa(i,j)=0.0D0
+ bb(i,j)=0.0D0
+ chi(i,j)=0.0D0
+ sigma(i,j)=0.0D0
+ r0(i,j)=0.0D0
enddo
enddo
!--------------------------------
do i=2,ntyp
do j=1,i-1
- eps(i,j)=eps(j,i)
+ eps(i,j)=eps(j,i)
enddo
enddo
do i=1,ntyp
stop
return
end subroutine parmread
-!-----------------------------------------------------------------------------
-! permut.F
-!-----------------------------------------------------------------------------
- subroutine permut(isym)
-
- use geometry_data, only: tabperm
-! use energy_data
-! use control_data, only:lsecondary
-! use MD_data
-! use MPI_data
-! use map_data
-! use energy
-! use geometry
-! use control
-! 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
+#endif
!-----------------------------------------------------------------------------
! printmat.f
!-----------------------------------------------------------------------------
! include 'COMMON.CONTROL'
! include 'COMMON.DISTFIT'
! include 'COMMON.SETUP'
- integer :: i,j,ibeg,ishift1,ires,iii,ires_old,ishift,ity!,&
+ integer :: i,j,ibeg,ishift1,ires,iii,ires_old,ishift!,ity!,&
! ishift_pdb
logical :: lprn=.true.,fail
real(kind=8),dimension(3) :: e1,e2,e3
allocate(hfrag(2,maxres/3)) !(2,maxres/3)
allocate(bfrag(4,maxres/3)) !(4,maxres/3)
-!elwrite(iout,*)"poczatek read pdb"
-
do i=1,100000
read (ipdbin,'(a80)',end=10) card
! write (iout,'(a)') card
if (card(:5).eq.'HELIX') then
- nhfrag=nhfrag+1
- lsecondary=.true.
- read(card(22:25),*) hfrag(1,nhfrag)
- read(card(34:37),*) hfrag(2,nhfrag)
+ nhfrag=nhfrag+1
+ lsecondary=.true.
+ read(card(22:25),*) hfrag(1,nhfrag)
+ read(card(34:37),*) hfrag(2,nhfrag)
endif
if (card(:5).eq.'SHEET') then
- nbfrag=nbfrag+1
- lsecondary=.true.
- read(card(24:26),*) bfrag(1,nbfrag)
- read(card(35:37),*) bfrag(2,nbfrag)
+ nbfrag=nbfrag+1
+ lsecondary=.true.
+ read(card(24:26),*) bfrag(1,nbfrag)
+ read(card(35:37),*) bfrag(2,nbfrag)
!rc----------------------------------------
!rc to be corrected !!!
- bfrag(3,nbfrag)=bfrag(1,nbfrag)
- bfrag(4,nbfrag)=bfrag(2,nbfrag)
+ bfrag(3,nbfrag)=bfrag(1,nbfrag)
+ bfrag(4,nbfrag)=bfrag(2,nbfrag)
!rc----------------------------------------
endif
if (card(:3).eq.'END') then
endif
ires=ires-ishift+ishift1
ires_old=ires
-! write (iout,*) "ishift",ishift," ires",ires,
-! & " ires_old",ires_old
+! write (iout,*) "ishift",ishift," ires",ires,&
+! " ires_old",ires_old
ibeg=0
else if (ibeg.eq.2) then
! Start a new chain
-! ishift=-ires_old+ires-1
-! ishift1=ishift1+1
+ ishift=-ires_old+ires-1 !!!!!
+ ishift1=ishift1-1 !!!!!
! write (iout,*) "New chain started",ires,ishift,ishift1,"!"
ires=ires-ishift+ishift1
ires_old=ires
if (card(27:27).eq."A" .or. card(27:27).eq."B") then
! ishift1=ishift1+1
endif
-! write (2,*) "ires",ires," res ",res," ity",ity
+! write (2,*) "ires",ires," res ",res!," ity"!,ity
if (atom.eq.'CA' .or. atom.eq.'CH3' .or. &
res.eq.'NHE'.and.atom(:2).eq.'HN') then
read(card(31:54),'(3f8.3)') (c(j,ires),j=1,3)
-! write (iout,*) "backbone ",atom
+! write (iout,*) "backbone ",atom
#ifdef DEBUG
write (iout,'(2i3,2x,a,3f8.3)') &
ires,itype(ires),res,(c(j,ires),j=1,3)
endif
!---------------------------------
!el reallocate tables
- do i=1,maxres/3
- do j=1,2
- hfrag_alloc(j,i)=hfrag(j,i)
- enddo
- do j=1,4
- bfrag_alloc(j,i)=bfrag(j,i)
- enddo
- enddo
+! do i=1,maxres/3
+! do j=1,2
+! hfrag_alloc(j,i)=hfrag(j,i)
+! enddo
+! do j=1,4
+! bfrag_alloc(j,i)=bfrag(j,i)
+! enddo
+! enddo
- deallocate(hfrag)
- deallocate(bfrag)
- allocate(hfrag(2,nres/3)) !(2,maxres/3)
+! deallocate(hfrag)
+! deallocate(bfrag)
+! allocate(hfrag(2,nres/3)) !(2,maxres/3)
!el allocate(hfrag(2,nhfrag)) !(2,maxres/3)
!el allocate(bfrag(4,nbfrag)) !(4,maxres/3)
- allocate(bfrag(4,nres/3)) !(4,maxres/3)
+! allocate(bfrag(4,nres/3)) !(4,maxres/3)
- do i=1,nhfrag
- do j=1,2
- hfrag(j,i)=hfrag_alloc(j,i)
- enddo
- enddo
- do i=1,nbfrag
- do j=1,4
- bfrag(j,i)=bfrag_alloc(j,i)
- enddo
- enddo
+! do i=1,nhfrag
+! do j=1,2
+! hfrag(j,i)=hfrag_alloc(j,i)
+! enddo
+! enddo
+! do i=1,nbfrag
+! do j=1,4
+! bfrag(j,i)=bfrag_alloc(j,i)
+! enddo
+! enddo
!el end reallocate tables
!---------------------------------
do i=2,nres-1
enddo
endif
- if(.not.allocated(vbld)) allocate(vbld(2*nres))
- if(.not.allocated(vbld_inv)) allocate(vbld_inv(2*nres))
- if(.not.allocated(theta)) allocate(theta(nres+2))
+ if(.not.allocated(vbld)) then
+ allocate(vbld(2*nres))
+ do i=1,2*nres
+ vbld(i)=0.d0
+ enddo
+ endif
+ if(.not.allocated(vbld_inv)) then
+ allocate(vbld_inv(2*nres))
+ do i=1,2*nres
+ vbld_inv(i)=0.d0
+ enddo
+ endif
+!!!el
+ if(.not.allocated(theta)) then
+ allocate(theta(nres+2))
+! allocate(phi(nres+2))
+! allocate(alph(nres+2))
+! allocate(omeg(nres+2))
+ do i=1,nres+2
+ theta(i)=0.0d0
+! phi(i)=0.0d0
+! alph(i)=0.0d0
+! omeg(i)=0.0d0
+ enddo
+ endif
+! allocate(costtab(nres))
+! allocate(sinttab(nres))
+! allocate(cost2tab(nres))
+! allocate(sint2tab(nres))
+! allocate(xxref(nres))
+! allocate(yyref(nres))
+! allocate(zzref(nres)) !(maxres)
+! do i=1,nres
+! costtab(i)=0.0d0
+! sinttab(i)=0.0d0
+! cost2tab(i)=0.0d0
+! sint2tab(i)=0.0d0
+! xxref(i)=0.0d0
+! yyref(i)=0.0d0
+! zzref(i)=0.0d0
+! enddo
+
+! endif
if(.not.allocated(phi)) allocate(phi(nres+2))
if(.not.allocated(alph)) allocate(alph(nres+2))
if(.not.allocated(omeg)) allocate(omeg(nres+2))
- if(.not.allocated(theta)) allocate(theta(nres+2))
if(.not.allocated(thetaref)) allocate(thetaref(nres+2))
if(.not.allocated(phiref)) allocate(phiref(nres+2))
if(.not.allocated(costtab)) allocate(costtab(nres))
if(.not.allocated(xxref)) allocate(xxref(nres))
if(.not.allocated(yyref)) allocate(yyref(nres))
if(.not.allocated(zzref)) allocate(zzref(nres)) !(maxres)
- if(.not.allocated(theta)) allocate(theta(nres))
- if(.not.allocated(dc_norm)) allocate(dc_norm(3,0:2*nres))
- if(.not.allocated(theta)) allocate(theta(nres))
+ if(.not.allocated(dc_norm)) then
+! if(.not.allocated(dc_norm)) allocate(dc_norm(3,0:2*nres+2))
+ allocate(dc_norm(3,0:2*nres+2))
+ do i=0,2*nres+2
+ dc_norm(1,i)=0.d0
+ dc_norm(2,i)=0.d0
+ dc_norm(3,i)=0.d0
+ enddo
+ endif
+
call int_from_cart(.true.,.false.)
call sc_loc_geom(.true.)
+! call sc_loc_geom(.false.)
! wczesbiej bylo false
do i=1,nres
thetaref(i)=theta(i)
phiref(i)=phi(i)
enddo
+! do i=1,2*nres
+! vbld_inv(i)=0.d0
+! vbld(i)=0.d0
+! enddo
+
do i=1,nres-1
do j=1,3
dc(j,i)=c(j,i+1)-c(j,i)
dc_norm(j,i)=dc(j,i)*vbld_inv(i+1)
enddo
enddo
-
do i=2,nres-1
do j=1,3
dc(j,i+nres)=c(j,i+nres)-c(j,i)
! enddo
! enddo
!
- allocate(cref(3,2*nres+2,maxperm)) !(3,maxres2+2,maxperm)
- allocate(chain_rep(3,2*nres+2,maxsym)) !(3,maxres2+2,maxsym)
- allocate(tabperm(maxperm,maxsym)) !(maxperm,maxsym)
+ if(.not.allocated(cref)) allocate(cref(3,2*nres+2,maxperm)) !(3,maxres2+2,maxperm)
+ if(.not.allocated(chain_rep)) allocate(chain_rep(3,2*nres+2,maxsym)) !(3,maxres2+2,maxsym)
+ if(.not.allocated(tabperm)) allocate(tabperm(maxperm,maxsym)) !(maxperm,maxsym)
!-----------------------------
kkk=1
lll=0
enddo
enddo
ishift_pdb=ishift
-!---------------------
-! el reallocate array
- do i=1,2*nres+2
- do kkk=1,nperm
- cref_alloc(1,i,kkk)=cref(1,i,kkk)
- cref_alloc(2,i,kkk)=cref(2,i,kkk)
- cref_alloc(3,i,kkk)=cref(3,i,kkk)
- enddo
- enddo
-!el deallocate(cref)
-!el allocate(cref(3,2*nres+2,nperm)) !(3,maxres2+2,maxperm)
-
- do i=1,2*nres+2
- do kkk=1,nperm
- cref(1,i,kkk)=cref_alloc(1,i,kkk)
- cref(2,i,kkk)=cref_alloc(2,i,kkk)
- cref(3,i,kkk)=cref_alloc(3,i,kkk)
- enddo
- enddo
-!---------------------
+
return
end subroutine readpdb
-#ifndef WHAM_RUN
+#if .not. defined(WHAM_RUN) && .not. defined(CLUSTER)
!-----------------------------------------------------------------------------
! readrtns_CSA.F
!-----------------------------------------------------------------------------
use energy_data, only: usampl
use csa_data
use MPI_data
-! use MD
use control_data, only:out1file
use control, only: getenv_loc
! implicit real*8 (a-h,o-z)
thetname(:ilen(thetname))
write (iout,*) "Rotamer parameter file : ",&
rotname(:ilen(rotname))
+!el----
+#ifndef CRYST_THETA
write (iout,*) "Thetpdb parameter file : ",&
thetname_pdb(:ilen(thetname_pdb))
+#endif
+!el
write (iout,*) "Threading database : ",&
patname(:ilen(patname))
if (lentmp.ne.0) &
projects / unres4.git / blobdiff