allocate(bthet(2,-ntyp:ntyp,-1:1,-1:1)) !(2,-ntyp:ntyp,-1:1,-1:1)
allocate(polthet(0:3,-ntyp:ntyp)) !(0:3,-ntyp:ntyp)
allocate(gthet(3,-ntyp:ntyp)) !(3,-ntyp:ntyp)
- do i=-ntyp,ntyp
- a0thet(i)=0.0D0
- do j=1,2
- do ichir1=-1,1
- do ichir2=-1,1
- athet(j,i,ichir1,ichir2)=0.0D0
- bthet(j,i,ichir1,ichir2)=0.0D0
- enddo
- enddo
- enddo
- do j=0,3
- polthet(j,i)=0.0D0
- enddo
- do j=1,3
- gthet(j,i)=0.0D0
- enddo
- theta0(i)=0.0D0
- sig0(i)=0.0D0
- sigc0(i)=0.0D0
- enddo
+
+ a0thet(:)=0.0D0
+ athet(:,:,:,:)=0.0D0
+ bthet(:,:,:,:)=0.0D0
+ polthet(:,:)=0.0D0
+ gthet(:,:)=0.0D0
+ theta0(:)=0.0D0
+ sig0(:)=0.0D0
+ sigc0(:)=0.0D0
#ifdef CRYST_THETA
!
do i=-ntyp1,-1
ithetyp(i)=-ithetyp(-i)
enddo
- do iblock=1,2
- do i=-maxthetyp,maxthetyp
- do j=-maxthetyp,maxthetyp
- do k=-maxthetyp,maxthetyp
- aa0thet(i,j,k,iblock)=0.0d0
- do l=1,ntheterm
- aathet(l,i,j,k,iblock)=0.0d0
- enddo
- do l=1,ntheterm2
- do m=1,nsingle
- bbthet(m,l,i,j,k,iblock)=0.0d0
- ccthet(m,l,i,j,k,iblock)=0.0d0
- ddthet(m,l,i,j,k,iblock)=0.0d0
- eethet(m,l,i,j,k,iblock)=0.0d0
- enddo
- enddo
- do l=1,ntheterm3
- do m=1,ndouble
- do mm=1,ndouble
- ffthet(mm,m,l,i,j,k,iblock)=0.0d0
- ggthet(mm,m,l,i,j,k,iblock)=0.0d0
- enddo
- enddo
- enddo
- enddo
- enddo
- enddo
- enddo
+
+ aa0thet(:,:,:,:)=0.0d0
+ aathet(:,:,:,:,:)=0.0d0
+ bbthet(:,:,:,:,:,:)=0.0d0
+ ccthet(:,:,:,:,:,:)=0.0d0
+ ddthet(:,:,:,:,:,:)=0.0d0
+ eethet(:,:,:,:,:,:)=0.0d0
+ ffthet(:,:,:,:,:,:,:)=0.0d0
+ ggthet(:,:,:,:,:,:,:)=0.0d0
+
! VAR:iblock means terminally blocking group 1=non-proline 2=proline
do iblock=1,2
! VAR:ntethtyp is type of theta potentials type currently 0=glycine
allocate(censc(3,maxlob,-ntyp:ntyp)) !(3,maxlob,-ntyp:ntyp)
allocate(gaussc(3,3,maxlob,-ntyp:ntyp)) !(3,3,maxlob,-ntyp:ntyp)
- do i=1,ntyp
- do j=1,maxlob
- bsc(j,i)=0.0D0
- nlob(i)=0
- enddo
- enddo
- nlob(ntyp1)=0
- dsc(ntyp1)=0.0D0
-
- do i=-ntyp,ntyp
- do j=1,maxlob
- do k=1,3
- censc(k,j,i)=0.0D0
- enddo
- do k=1,3
- do l=1,3
- gaussc(l,k,j,i)=0.0D0
- enddo
- enddo
- enddo
- enddo
-
+ bsc(:,:)=0.0D0
+ nlob(:)=0
+ nlob(:)=0
+ dsc(:)=0.0D0
+ censc(:,:,:)=0.0D0
+ gaussc(:,:,:,:)=0.0D0
+
#ifdef CRYST_SC
!
! Read the parameters of the probability distribution/energy expression
allocate(v1(maxterm,-ntortyp:ntortyp,-ntortyp:ntortyp,2))
allocate(v2(maxterm,-ntortyp:ntortyp,-ntortyp:ntortyp,2)) !(maxterm,-maxtor:maxtor,-maxtor:maxtor,2)
!el---------------------------
- do iblock=1,2
- do i=-ntortyp,ntortyp
- do j=-ntortyp,ntortyp
- nterm(i,j,iblock)=0
- nlor(i,j,iblock)=0
- enddo
- enddo
- enddo
+ nterm(:,:,:)=0
+ nlor(:,:,:)=0
!el---------------------------
read (itorp,*,end=113,err=113) (itortyp(i),i=1,ntyp)
allocate(eps_scp(ntyp,2),rscp(ntyp,2)) !(ntyp,2)
allocate(sigma0(ntyp),rr0(ntyp),sigii(ntyp)) !(ntyp)
allocate(chip(ntyp1),alp(ntyp1)) !(ntyp)
- do i=1,ntyp
- do j=1,ntyp
- augm(i,j)=0.0D0
- enddo
- chip(i)=0.0D0
- alp(i)=0.0D0
- sigma0(i)=0.0D0
- sigii(i)=0.0D0
- rr0(i)=0.0D0
- enddo
+
+ augm(:,:)=0.0D0
+ chip(:)=0.0D0
+ alp(:)=0.0D0
+ sigma0(:)=0.0D0
+ sigii(:)=0.0D0
+ rr0(:)=0.0D0
+
!--------------------------------
read (isidep,*,end=117,err=117) ipot,expon
!el from module energy - COMMON.INTERACT-------
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
- enddo
- enddo
+ aa(:,:)=0.0D0
+ bb(:,:)=0.0D0
+ chi(:,:)=0.0D0
+ sigma(:,:)=0.0D0
+ r0(:,:)=0.0D0
+
!--------------------------------
do i=2,ntyp
enddo
allocate(aad(ntyp,2),bad(ntyp,2)) !(ntyp,2)
- do i=1,ntyp
- do j=1,2
- bad(i,j)=0.0D0
- enddo
- enddo
+ bad(:,:)=0.0D0
#ifdef OLDSCP
!
!!!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
+ theta(:)=0.0d0
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(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
+ dc_norm(:,:)=0.d0
endif
call int_from_cart(.true.,.false.)
- call sc_loc_geom(.true.)
-! call sc_loc_geom(.false.)
-! wczesbiej bylo false
+ call sc_loc_geom(.false.)
do i=1,nres
thetaref(i)=theta(i)
phiref(i)=phi(i)
projects / unres4.git / blobdiff