call reads(controlcard,"TORDPAR",tordname_t,tordname)
open (itordp,file=tordname_t,status='old')
rewind(itordp)
- call reads(controlcard,"SCCORAR",sccorname_t,sccorname)
+ call reads(controlcard,"SCCORPAR",sccorname_t,sccorname)
open (isccor,file=sccorname_t,status='old')
rewind(isccor)
call reads(controlcard,"FOURIER",fouriername_t,fouriername)
& ntheterm3,nsingle,ndouble
nntheterm=max0(ntheterm,ntheterm2,ntheterm3)
read (ithep,*) (ithetyp(i),i=1,ntyp1)
- do i=1,maxthetyp
- do j=1,maxthetyp
- do k=1,maxthetyp
- aa0thet(i,j,k)=0.0d0
+ do i=-ntyp1,-1
+ ithetyp(i)=-ithetyp(-i)
+ enddo
+c write (iout,*) "tu dochodze"
+ 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)=0.0d0
+ aathet(l,i,j,k,iblock)=0.0d0
enddo
do l=1,ntheterm2
do m=1,nsingle
- bbthet(m,l,i,j,k)=0.0d0
- ccthet(m,l,i,j,k)=0.0d0
- ddthet(m,l,i,j,k)=0.0d0
- eethet(m,l,i,j,k)=0.0d0
+ 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)=0.0d0
- ggthet(mm,m,l,i,j,k)=0.0d0
+ 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
- do i=1,nthetyp
- do j=1,nthetyp
- do k=1,nthetyp
- read (ithep,'(3a)') res1,res2,res3
- read (ithep,*) aa0thet(i,j,k)
- read (ithep,*)(aathet(l,i,j,k),l=1,ntheterm)
+
+ do iblock=1,2
+ do i=0,nthetyp
+ do j=-nthetyp,nthetyp
+ do k=-nthetyp,nthetyp
+ read (ithep,'(6a)') res1
+ read (ithep,*) aa0thet(i,j,k,iblock)
+ read (ithep,*)(aathet(l,i,j,k,iblock),l=1,ntheterm)
read (ithep,*)
- & ((bbthet(lll,ll,i,j,k),lll=1,nsingle),
- & (ccthet(lll,ll,i,j,k),lll=1,nsingle),
- & (ddthet(lll,ll,i,j,k),lll=1,nsingle),
- & (eethet(lll,ll,i,j,k),lll=1,nsingle),ll=1,ntheterm2)
+ & ((bbthet(lll,ll,i,j,k,iblock),lll=1,nsingle),
+ & (ccthet(lll,ll,i,j,k,iblock),lll=1,nsingle),
+ & (ddthet(lll,ll,i,j,k,iblock),lll=1,nsingle),
+ & (eethet(lll,ll,i,j,k,iblock),lll=1,nsingle)
+ & ,ll=1,ntheterm2)
read (ithep,*)
- & (((ffthet(llll,lll,ll,i,j,k),ffthet(lll,llll,ll,i,j,k),
- & ggthet(llll,lll,ll,i,j,k),ggthet(lll,llll,ll,i,j,k),
+ & (((ffthet(llll,lll,ll,i,j,k,iblock),
+ & ffthet(lll,llll,ll,i,j,k,iblock),
+ & ggthet(llll,lll,ll,i,j,k,iblock)
+ & ,ggthet(lll,llll,ll,i,j,k,iblock),
& llll=1,lll-1),lll=2,ndouble),ll=1,ntheterm3)
enddo
enddo
do i=1,nthetyp
do j=1,nthetyp
do l=1,ntheterm
- aathet(l,i,j,nthetyp+1)=aathet(l,i,j,1)
- aathet(l,nthetyp+1,i,j)=aathet(l,1,i,j)
+ aathet(l,i,j,nthetyp+1,iblock)=0.0d0
+ aathet(l,nthetyp+1,i,j,iblock)=0.0d0
enddo
- aa0thet(i,j,nthetyp+1)=aa0thet(i,j,1)
- aa0thet(nthetyp+1,i,j)=aa0thet(1,i,j)
+ aa0thet(i,j,nthetyp+1,iblock)=0.0d0
+ aa0thet(nthetyp+1,i,j,iblock)=0.0d0
enddo
do l=1,ntheterm
- aathet(l,nthetyp+1,i,nthetyp+1)=aathet(l,1,i,1)
+ aathet(l,nthetyp+1,i,nthetyp+1,iblock)=0.0d0
enddo
- aa0thet(nthetyp+1,i,nthetyp+1)=aa0thet(1,i,1)
+ aa0thet(nthetyp+1,i,nthetyp+1,iblock)=0.0d0
enddo
+ enddo
+C Substitution for D aminoacids from symmetry.
+ do iblock=1,2
+ do i=-nthetyp,0
+ do j=-nthetyp,nthetyp
+ do k=-nthetyp,nthetyp
+ aa0thet(i,j,k,iblock)=aa0thet(-i,-j,-k,iblock)
+ do l=1,ntheterm
+ aathet(l,i,j,k,iblock)=aathet(l,-i,-j,-k,iblock)
+ enddo
+ do ll=1,ntheterm2
+ do lll=1,nsingle
+ bbthet(lll,ll,i,j,k,iblock)=bbthet(lll,ll,-i,-j,-k,iblock)
+ ccthet(lll,ll,i,j,k,iblock)=-ccthet(lll,ll,-i,-j,-k,iblock)
+ ddthet(lll,ll,i,j,k,iblock)=ddthet(lll,ll,-i,-j,-k,iblock)
+ eethet(lll,ll,i,j,k,iblock)=-eethet(lll,ll,-i,-j,-k,iblock)
+ enddo
+ enddo
+ do ll=1,ntheterm3
+ do lll=2,ndouble
+ do llll=1,lll-1
+ ffthet(llll,lll,ll,i,j,k,iblock)=
+ & ffthet(llll,lll,ll,-i,-j,-k,iblock)
+ ffthet(lll,llll,ll,i,j,k,iblock)=
+ & ffthet(lll,llll,ll,-i,-j,-k,iblock)
+ ggthet(llll,lll,ll,i,j,k,iblock)=
+ & -ggthet(llll,lll,ll,-i,-j,-k,iblock)
+ ggthet(lll,llll,ll,i,j,k,iblock)=
+ & -ggthet(lll,llll,ll,-i,-j,-k,iblock)
+ enddo !ll
+ enddo !lll
+ enddo !llll
+ enddo !k
+ enddo !j
+ enddo !i
+ enddo !iblock
C
C Control printout of the coefficients of virtual-bond-angle potentials
C
write (iout,'(//4a)')
& 'Type ',onelett(i),onelett(j),onelett(k)
write (iout,'(//a,10x,a)') " l","a[l]"
- write (iout,'(i2,1pe15.5)') 0,aa0thet(i,j,k)
+ write (iout,'(i2,1pe15.5)') 0,aa0thet(i,j,k,iblock)
write (iout,'(i2,1pe15.5)')
- & (l,aathet(l,i,j,k),l=1,ntheterm)
+ & (l,aathet(l,i,j,k,iblock),l=1,ntheterm)
do l=1,ntheterm2
write (iout,'(//2h m,4(9x,a,3h[m,i1,1h]))')
& "b",l,"c",l,"d",l,"e",l
do m=1,nsingle
write (iout,'(i2,4(1pe15.5))') m,
- & bbthet(m,l,i,j,k),ccthet(m,l,i,j,k),
- & ddthet(m,l,i,j,k),eethet(m,l,i,j,k)
+ & bbthet(m,l,i,j,k,iblock),ccthet(m,l,i,j,k,iblock),
+ & ddthet(m,l,i,j,k,iblock),eethet(m,l,i,j,k,iblock)
enddo
enddo
do l=1,ntheterm3
do m=2,ndouble
do n=1,m-1
write (iout,'(i1,1x,i1,4(1pe15.5))') n,m,
- & ffthet(n,m,l,i,j,k),ffthet(m,n,l,i,j,k),
- & ggthet(n,m,l,i,j,k),ggthet(m,n,l,i,j,k)
+ & ffthet(n,m,l,i,j,k,iblock),
+ & ffthet(m,n,l,i,j,k,iblock),
+ & ggthet(n,m,l,i,j,k,iblock),
+ & ggthet(m,n,l,i,j,k,iblock)
enddo
enddo
enddo
C
read (isccor,*) nsccortyp
read (isccor,*) (isccortyp(i),i=1,ntyp)
+ do i=-ntyp,-1
+ isccortyp(i)=-isccortyp(-i)
+ enddo
+ iscprol=isccortyp(20)
c write (iout,*) 'ntortyp',ntortyp
maxinter=3
cc maxinter is maximum interaction sites
do j=1,nsccortyp
read (isccor,*) nterm_sccor(i,j),nlor_sccor(i,j)
v0ijsccor=0.0d0
+ v0ijsccor1=0.0d0
+ v0ijsccor2=0.0d0
+ v0ijsccor3=0.0d0
si=-1.0d0
-
+ nterm_sccor(-i,j)=nterm_sccor(i,j)
+ nterm_sccor(-i,-j)=nterm_sccor(i,j)
+ nterm_sccor(i,-j)=nterm_sccor(i,j)
do k=1,nterm_sccor(i,j)
read (isccor,*) kk,v1sccor(k,l,i,j)
& ,v2sccor(k,l,i,j)
+ if (j.eq.iscprol) then
+ if (i.eq.isccortyp(10)) then
+ v1sccor(k,l,i,-j)=v1sccor(k,l,i,j)
+ v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j)
+ else
+ v1sccor(k,l,i,-j)=v1sccor(k,l,i,j)*0.5d0
+ & +v2sccor(k,l,i,j)*dsqrt(0.75d0)
+ v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j)*0.5d0
+ & +v1sccor(k,l,i,j)*dsqrt(0.75d0)
+ v1sccor(k,l,-i,-j)=v1sccor(k,l,i,j)
+ v2sccor(k,l,-i,-j)=-v2sccor(k,l,i,j)
+ v1sccor(k,l,-i,j)=v1sccor(k,l,i,-j)
+ v2sccor(k,l,-i,j)=-v2sccor(k,l,i,-j)
+ endif
+ else
+ if (i.eq.isccortyp(10)) then
+ v1sccor(k,l,i,-j)=v1sccor(k,l,i,j)
+ v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j)
+ else
+ if (j.eq.isccortyp(10)) then
+ v1sccor(k,l,-i,j)=v1sccor(k,l,i,j)
+ v2sccor(k,l,-i,j)=-v2sccor(k,l,i,j)
+ else
+ v1sccor(k,l,i,-j)=-v1sccor(k,l,i,j)
+ v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j)
+ v1sccor(k,l,-i,-j)=v1sccor(k,l,i,j)
+ v2sccor(k,l,-i,-j)=-v2sccor(k,l,i,j)
+ v1sccor(k,l,-i,j)=v1sccor(k,l,i,-j)
+ v2sccor(k,l,-i,j)=-v2sccor(k,l,i,-j)
+ endif
+ endif
+ endif
v0ijsccor=v0ijsccor+si*v1sccor(k,l,i,j)
+ v0ijsccor1=v0ijsccor+si*v1sccor(k,l,-i,j)
+ v0ijsccor2=v0ijsccor+si*v1sccor(k,l,i,-j)
+ v0ijsccor3=v0ijsccor+si*v1sccor(k,l,-i,-j)
si=-si
enddo
do k=1,nlor_sccor(i,j)
v0ijsccor=v0ijsccor+vlor1sccor(k,i,j)/
&(1+vlor3sccor(k,i,j)**2)
enddo
- v0sccor(i,j)=v0ijsccor
+ v0sccor(l,i,j)=v0ijsccor
+ v0sccor(l,-i,j)=v0ijsccor1
+ v0sccor(l,i,-j)=v0ijsccor2
+ v0sccor(l,-i,-j)=v0ijsccor3
enddo
enddo
enddo
projects / unres.git / blobdiff