include 'COMMON.SETUP'
character*1 t1,t2,t3
character*1 onelett(4) /"G","A","P","D"/
+ character*1 toronelet(-2:2) /"p","a","G","A","P"/
logical lprint,LaTeX
dimension blower(3,3,maxlob)
dimension b(13)
C of the virtual-bond valence angles theta
C
do i=1,ntyp
- read (ithep,*,err=111,end=111) a0thet(i),(athet(j,i),j=1,2),
- & (bthet(j,i),j=1,2)
+ read (ithep,*,err=111,end=111) a0thet(i),(athet(j,i,1,1),j=1,2),
+ & (bthet(j,i,1,1),j=1,2)
read (ithep,*,err=111,end=111) (polthet(j,i),j=0,3)
- read (ithep,*,err=111,end=111) (gthet(j,i),j=1,3)
- read (ithep,*,err=111,end=111) theta0(i),sig0(i),sigc0(i)
- sigc0(i)=sigc0(i)**2
+ read (ithep,*,err=111,end=111) (gthet(j,i),j=1,3)
+ read (ithep,*,err=111,end=111) theta0(i),sig0(i),sigc0(i)
+ sigc0(i)=sigc0(i)**2
enddo
+ do i=1,ntyp
+ athet(1,i,1,-1)=athet(1,i,1,1)
+ athet(2,i,1,-1)=athet(2,i,1,1)
+ bthet(1,i,1,-1)=-bthet(1,i,1,1)
+ bthet(2,i,1,-1)=-bthet(2,i,1,1)
+ athet(1,i,-1,1)=-athet(1,i,1,1)
+ athet(2,i,-1,1)=-athet(2,i,1,1)
+ bthet(1,i,-1,1)=bthet(1,i,1,1)
+ bthet(2,i,-1,1)=bthet(2,i,1,1)
+ enddo
+ do i=-ntyp,-1
+ a0thet(i)=a0thet(-i)
+ athet(1,i,-1,-1)=athet(1,-i,1,1)
+ athet(2,i,-1,-1)=-athet(2,-i,1,1)
+ bthet(1,i,-1,-1)=bthet(1,-i,1,1)
+ bthet(2,i,-1,-1)=-bthet(2,-i,1,1)
+ athet(1,i,-1,1)=athet(1,-i,1,1)
+ athet(2,i,-1,1)=-athet(2,-i,1,1)
+ bthet(1,i,-1,1)=-bthet(1,-i,1,1)
+ bthet(2,i,-1,1)=bthet(2,-i,1,1)
+ athet(1,i,1,-1)=-athet(1,-i,1,1)
+ athet(2,i,1,-1)=athet(2,-i,1,1)
+ bthet(1,i,1,-1)=bthet(1,-i,1,1)
+ bthet(2,i,1,-1)=-bthet(2,-i,1,1)
+ theta0(i)=theta0(-i)
+ sig0(i)=sig0(-i)
+ sigc0(i)=sigc0(-i)
+ do j=0,3
+ polthet(j,i)=polthet(j,-i)
+ enddo
+ do j=1,3
+ gthet(j,i)=gthet(j,-i)
+ enddo
+ enddo
+
close (ithep)
if (lprint) then
if (.not.LaTeX) then
& ' B1 ',' B2 '
do i=1,ntyp
write(iout,'(a3,i4,2x,5(1pe14.5))') restyp(i),i,
- & a0thet(i),(athet(j,i),j=1,2),(bthet(j,i),j=1,2)
+ & a0thet(i),(athet(j,i,1,1),j=1,2),(bthet(j,i,1,1),j=1,2)
enddo
write (iout,'(/a/9x,5a/79(1h-))')
& 'Parameters of the expression for sigma(theta_c):',
& ' b1*10^1 ',' b2*10^1 '
do i=1,ntyp
write(iout,'(a3,1h&,2x,5(f8.3,1h&))') restyp(i),
- & a0thet(i),(100*athet(j,i),j=1,2),(10*bthet(j,i),j=1,2)
+ & a0thet(i),(100*athet(j,i,1,1),j=1,2),
+ & (10*bthet(j,i,1,1),j=1,2)
enddo
write (iout,'(/a/9x,5a/79(1h-))')
& 'Parameters of the expression for sigma(theta_c):',
& ntheterm3,nsingle,ndouble
nntheterm=max0(ntheterm,ntheterm2,ntheterm3)
read (ithep,*,err=111,end=111) (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
+ 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
- do i=1,nthetyp
- do j=1,nthetyp
- do k=1,nthetyp
- read (ithep,'(3a)',end=111,err=111) res1,res2,res3
- read (ithep,*,end=111,err=111) aa0thet(i,j,k)
- read (ithep,*,end=111,err=111)(aathet(l,i,j,k),l=1,ntheterm)
+ enddo
+ enddo
+c VAR:iblock means terminally blocking group 1=non-proline 2=proline
+ do iblock=1,2
+c VAR:ntethtyp is type of theta potentials type currently 0=glycine
+c VAR:1=non-glicyne non-proline 2=proline
+c VAR:negative values for D-aminoacid
+ do i=0,nthetyp
+ do j=-nthetyp,nthetyp
+ do k=-nthetyp,nthetyp
+ read (ithep,'(6a)',end=111,err=111) res1
+ read (ithep,*,end=111,err=111) aa0thet(i,j,k,iblock)
+c VAR: aa0thet is variable describing the average value of Foureir
+c VAR: expansion series
+c VAR: aathet is foureir expansion in theta/2 angle for full formula
+c VAR: look at the fitting equation in Kozlowska et al., J. Phys.:
+Condens. Matter 19 (2007) 285203 and Sieradzan et al., unpublished
+ read (ithep,*,end=111,err=111)
+ &(aathet(l,i,j,k,iblock),l=1,ntheterm)
read (ithep,*,end=111,err=111)
- & ((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,*,end=111,err=111)
- & (((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
C
C For dummy ends assign glycine-type coefficients of theta-only terms; the
C coefficients of theta-and-gamma-dependent terms are zero.
-C
+C IF YOU WANT VALENCE POTENTIALS FOR DUMMY ATOM UNCOMENT BELOW (NOT
+C RECOMENTDED AFTER VERSION 3.3)
+c do i=1,nthetyp
+c do j=1,nthetyp
+c do l=1,ntheterm
+c aathet(l,i,j,nthetyp+1,iblock)=aathet(l,i,j,1,iblock)
+c aathet(l,nthetyp+1,i,j,iblock)=aathet(l,1,i,j,iblock)
+c enddo
+c aa0thet(i,j,nthetyp+1,iblock)=aa0thet(i,j,1,iblock)
+c aa0thet(nthetyp+1,i,j,iblock)=aa0thet(1,i,j,iblock)
+c enddo
+c do l=1,ntheterm
+c aathet(l,nthetyp+1,i,nthetyp+1,iblock)=aathet(l,1,i,1,iblock)
+c enddo
+c aa0thet(nthetyp+1,i,nthetyp+1,iblock)=aa0thet(1,i,1,iblock)
+c enddo
+c enddo
+C AND COMMENT THE LOOPS BELOW
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 TILL HERE
+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
enddo
call flush(iout)
endif
+ write (2,*) "Start reading THETA_PDB",ithep_pdb
+ do i=1,ntyp
+c write (2,*) 'i=',i
+ read (ithep_pdb,*,err=111,end=111)
+ & a0thet(i),(athet(j,i,1,1),j=1,2),
+ & (bthet(j,i,1,1),j=1,2)
+ read (ithep_pdb,*,err=111,end=111) (polthet(j,i),j=0,3)
+ read (ithep_pdb,*,err=111,end=111) (gthet(j,i),j=1,3)
+ read (ithep_pdb,*,err=111,end=111) theta0(i),sig0(i),sigc0(i)
+ sigc0(i)=sigc0(i)**2
+ enddo
+ do i=1,ntyp
+ athet(1,i,1,-1)=athet(1,i,1,1)
+ athet(2,i,1,-1)=athet(2,i,1,1)
+ bthet(1,i,1,-1)=-bthet(1,i,1,1)
+ bthet(2,i,1,-1)=-bthet(2,i,1,1)
+ athet(1,i,-1,1)=-athet(1,i,1,1)
+ athet(2,i,-1,1)=-athet(2,i,1,1)
+ bthet(1,i,-1,1)=bthet(1,i,1,1)
+ bthet(2,i,-1,1)=bthet(2,i,1,1)
+ enddo
+ do i=-ntyp,-1
+ a0thet(i)=a0thet(-i)
+ athet(1,i,-1,-1)=athet(1,-i,1,1)
+ athet(2,i,-1,-1)=-athet(2,-i,1,1)
+ bthet(1,i,-1,-1)=bthet(1,-i,1,1)
+ bthet(2,i,-1,-1)=-bthet(2,-i,1,1)
+ athet(1,i,-1,1)=athet(1,-i,1,1)
+ athet(2,i,-1,1)=-athet(2,-i,1,1)
+ bthet(1,i,-1,1)=-bthet(1,-i,1,1)
+ bthet(2,i,-1,1)=bthet(2,-i,1,1)
+ athet(1,i,1,-1)=-athet(1,-i,1,1)
+ athet(2,i,1,-1)=athet(2,-i,1,1)
+ bthet(1,i,1,-1)=bthet(1,-i,1,1)
+ bthet(2,i,1,-1)=-bthet(2,-i,1,1)
+ theta0(i)=theta0(-i)
+ sig0(i)=sig0(-i)
+ sigc0(i)=sigc0(-i)
+ do j=0,3
+ polthet(j,i)=polthet(j,-i)
+ enddo
+ do j=1,3
+ gthet(j,i)=gthet(j,-i)
+ enddo
+ enddo
+ write (2,*) "End reading THETA_PDB"
+ close (ithep_pdb)
#endif
close(ithep)
#ifdef CRYST_SC
bsc(1,i)=0.0D0
read(irotam,*,end=112,err=112)(censc(k,1,i),k=1,3),
& ((blower(k,l,1),l=1,k),k=1,3)
+ censc(1,1,-i)=censc(1,1,i)
+ censc(2,1,-i)=censc(2,1,i)
+ censc(3,1,-i)=-censc(3,1,i)
do j=2,nlob(i)
read (irotam,*,end=112,err=112) bsc(j,i)
read (irotam,*,end=112,err=112) (censc(k,j,i),k=1,3),
& ((blower(k,l,j),l=1,k),k=1,3)
+ censc(1,j,-i)=censc(1,j,i)
+ censc(2,j,-i)=censc(2,j,i)
+ censc(3,j,-i)=-censc(3,j,i)
+C BSC is amplitude of Gaussian
enddo
do j=1,nlob(i)
do k=1,3
enddo
gaussc(k,l,j,i)=akl
gaussc(l,k,j,i)=akl
+ if (((k.eq.3).and.(l.ne.3))
+ & .or.((l.eq.3).and.(k.ne.3))) then
+ gaussc(k,l,j,-i)=-akl
+ gaussc(l,k,j,-i)=-akl
+ else
+ gaussc(k,l,j,-i)=akl
+ gaussc(l,k,j,-i)=akl
+ endif
enddo
enddo
enddo
enddo
endif
enddo
+C
+C Read the parameters of the probability distribution/energy expression
+C of the side chains.
+C
+ write (2,*) "Start reading ROTAM_PDB"
+ do i=1,ntyp
+ read (irotam_pdb,'(3x,i3,f8.3)',end=112,err=112) nlob(i),dsc(i)
+ if (i.eq.10) then
+ dsc_inv(i)=0.0D0
+ else
+ dsc_inv(i)=1.0D0/dsc(i)
+ endif
+ if (i.ne.10) then
+ do j=1,nlob(i)
+ do k=1,3
+ do l=1,3
+ blower(l,k,j)=0.0D0
+ enddo
+ enddo
+ enddo
+ bsc(1,i)=0.0D0
+ read(irotam_pdb,*,end=112,err=112)(censc(k,1,i),k=1,3),
+ & ((blower(k,l,1),l=1,k),k=1,3)
+ do j=2,nlob(i)
+ read (irotam_pdb,*,end=112,err=112) bsc(j,i)
+ read (irotam_pdb,*,end=112,err=112) (censc(k,j,i),k=1,3),
+ & ((blower(k,l,j),l=1,k),k=1,3)
+ enddo
+ do j=1,nlob(i)
+ do k=1,3
+ do l=1,k
+ akl=0.0D0
+ do m=1,3
+ akl=akl+blower(k,m,j)*blower(l,m,j)
+ enddo
+ gaussc(k,l,j,i)=akl
+ gaussc(l,k,j,i)=akl
+ enddo
+ enddo
+ enddo
+ endif
+ enddo
+ close (irotam_pdb)
+ write (2,*) "End reading ROTAM_PDB"
#endif
close(irotam)
C
read (itorp,*,end=113,err=113) ntortyp
read (itorp,*,end=113,err=113) (itortyp(i),i=1,ntyp)
-c write (iout,*) 'ntortyp',ntortyp
- do i=1,ntortyp
- do j=1,ntortyp
- read (itorp,*,end=113,err=113) nterm(i,j),nlor(i,j)
+ do iblock=1,2
+ do i=-ntyp,-1
+ itortyp(i)=-itortyp(-i)
+ enddo
+ 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),
+ & nlor(i,j,iblock)
+ nterm(-i,-j,iblock)=nterm(i,j,iblock)
+ nlor(-i,-j,iblock)=nlor(i,j,iblock)
v0ij=0.0d0
si=-1.0d0
- do k=1,nterm(i,j)
- read (itorp,*,end=113,err=113) kk,v1(k,i,j),v2(k,i,j)
- v0ij=v0ij+si*v1(k,i,j)
+ do k=1,nterm(i,j,iblock)
+ read (itorp,*,end=113,err=113) kk,v1(k,i,j,iblock),
+ & v2(k,i,j,iblock)
+ v1(k,-i,-j,iblock)=v1(k,i,j,iblock)
+ v2(k,-i,-j,iblock)=-v2(k,i,j,iblock)
+ v0ij=v0ij+si*v1(k,i,j,iblock)
si=-si
+c write(iout,*) i,j,k,iblock,nterm(i,j,iblock)
+c write(iout,*) v1(k,-i,-j,iblock),v1(k,i,j,iblock),
+c &v2(k,-i,-j,iblock),v2(k,i,j,iblock)
enddo
- do k=1,nlor(i,j)
+ do k=1,nlor(i,j,iblock)
read (itorp,*,end=113,err=113) kk,vlor1(k,i,j),
- & vlor2(k,i,j),vlor3(k,i,j)
+ & vlor2(k,i,j),vlor3(k,i,j)
v0ij=v0ij+vlor1(k,i,j)/(1+vlor3(k,i,j)**2)
enddo
- v0(i,j)=v0ij
+ v0(i,j,iblock)=v0ij
+ v0(-i,-j,iblock)=v0ij
enddo
enddo
+ enddo
close (itorp)
if (lprint) then
- write (iout,'(/a/)') 'Torsional constants:'
- do i=1,ntortyp
- do j=1,ntortyp
+ write (iout,'(/a/)') 'Torsional constants:'
+ do i=1,ntortyp
+ do j=1,ntortyp
write (iout,*) 'ityp',i,' jtyp',j
write (iout,*) 'Fourier constants'
- do k=1,nterm(i,j)
- write (iout,'(2(1pe15.5))') v1(k,i,j),v2(k,i,j)
+ do k=1,nterm(i,j,iblock)
+ write (iout,'(2(1pe15.5))') v1(k,i,j,iblock),
+ & v2(k,i,j,iblock)
enddo
write (iout,*) 'Lorenz constants'
- do k=1,nlor(i,j)
- write (iout,'(3(1pe15.5))')
+ do k=1,nlor(i,j,iblock)
+ write (iout,'(3(1pe15.5))')
& vlor1(k,i,j),vlor2(k,i,j),vlor3(k,i,j)
enddo
enddo
enddo
endif
+
C
C 6/23/01 Read parameters for double torsionals
C
- do i=1,ntortyp
- do j=1,ntortyp
- do k=1,ntortyp
+ do iblock=1,2
+ do i=0,ntortyp-1
+ do j=-ntortyp+1,ntortyp-1
+ do k=-ntortyp+1,ntortyp-1
read (itordp,'(3a1)',end=114,err=114) t1,t2,t3
- if (t1.ne.onelett(i) .or. t2.ne.onelett(j)
- & .or. t3.ne.onelett(k)) then
+c write (iout,*) "OK onelett",
+c & i,j,k,t1,t2,t3
+
+ if (t1.ne.toronelet(i) .or. t2.ne.toronelet(j)
+ & .or. t3.ne.toronelet(k)) then
write (iout,*) "Error in double torsional parameter file",
& i,j,k,t1,t2,t3
#ifdef MPI
#endif
stop "Error in double torsional parameter file"
endif
- read (itordp,*,end=114,err=114) ntermd_1(i,j,k),
- & ntermd_2(i,j,k)
- read (itordp,*,end=114,err=114) (v1c(1,l,i,j,k),l=1,
- & ntermd_1(i,j,k))
- read (itordp,*,end=114,err=114) (v1s(1,l,i,j,k),l=1,
- & ntermd_1(i,j,k))
- read (itordp,*,end=114,err=114) (v1c(2,l,i,j,k),l=1,
- & ntermd_1(i,j,k))
- read (itordp,*,end=114,err=114) (v1s(2,l,i,j,k),l=1,
- & ntermd_1(i,j,k))
- read (itordp,*,end=114,err=114) ((v2c(l,m,i,j,k),
- & v2c(m,l,i,j,k),v2s(l,m,i,j,k),v2s(m,l,i,j,k),
- & m=1,l-1),l=1,ntermd_2(i,j,k))
- enddo
- enddo
- enddo
+ read (itordp,*,end=114,err=114) ntermd_1(i,j,k,iblock),
+ & ntermd_2(i,j,k,iblock)
+ ntermd_1(-i,-j,-k,iblock)=ntermd_1(i,j,k,iblock)
+ ntermd_2(-i,-j,-k,iblock)=ntermd_2(i,j,k,iblock)
+ read (itordp,*,end=114,err=114) (v1c(1,l,i,j,k,iblock),l=1,
+ & ntermd_1(i,j,k,iblock))
+ read (itordp,*,end=114,err=114) (v1s(1,l,i,j,k,iblock),l=1,
+ & ntermd_1(i,j,k,iblock))
+ read (itordp,*,end=114,err=114) (v1c(2,l,i,j,k,iblock),l=1,
+ & ntermd_1(i,j,k,iblock))
+ read (itordp,*,end=114,err=114) (v1s(2,l,i,j,k,iblock),l=1,
+ & ntermd_1(i,j,k,iblock))
+C Martix of D parameters for one dimesional foureir series
+ do l=1,ntermd_1(i,j,k,iblock)
+ v1c(1,l,-i,-j,-k,iblock)=v1c(1,l,i,j,k,iblock)
+ v1s(1,l,-i,-j,-k,iblock)=-v1s(1,l,i,j,k,iblock)
+ v1c(2,l,-i,-j,-k,iblock)=v1c(2,l,i,j,k,iblock)
+ v1s(2,l,-i,-j,-k,iblock)=-v1s(2,l,i,j,k,iblock)
+c write(iout,*) "whcodze" ,
+c & v1s(2,l,-i,-j,-k,iblock),v1s(2,l,i,j,k,iblock)
+ enddo
+ read (itordp,*,end=114,err=114) ((v2c(l,m,i,j,k,iblock),
+ & v2c(m,l,i,j,k,iblock),v2s(l,m,i,j,k,iblock),
+ & v2s(m,l,i,j,k,iblock),
+ & m=1,l-1),l=1,ntermd_2(i,j,k,iblock))
+C Martix of D parameters for two dimesional fourier series
+ do l=1,ntermd_2(i,j,k,iblock)
+ do m=1,l-1
+ v2c(l,m,-i,-j,-k,iblock)=v2c(l,m,i,j,k,iblock)
+ v2c(m,l,-i,-j,-k,iblock)=v2c(m,l,i,j,k,iblock)
+ v2s(l,m,-i,-j,-k,iblock)=-v2s(l,m,i,j,k,iblock)
+ v2s(m,l,-i,-j,-k,iblock)=-v2s(m,l,i,j,k,iblock)
+ enddo!m
+ enddo!l
+ enddo!k
+ enddo!j
+ enddo!i
+ enddo!iblock
if (lprint) then
- write (iout,*)
+ write (iout,*)
write (iout,*) 'Constants for double torsionals'
- do i=1,ntortyp
- do j=1,ntortyp
- do k=1,ntortyp
+ do iblock=1,2
+ do i=0,ntortyp-1
+ do j=-ntortyp+1,ntortyp-1
+ do k=-ntortyp+1,ntortyp-1
write (iout,*) 'ityp',i,' jtyp',j,' ktyp',k,
- & ' nsingle',ntermd_1(i,j,k),' ndouble',ntermd_2(i,j,k)
+ & ' nsingle',ntermd_1(i,j,k,iblock),
+ & ' ndouble',ntermd_2(i,j,k,iblock)
write (iout,*)
write (iout,*) 'Single angles:'
- do l=1,ntermd_1(i,j,k)
- write (iout,'(i5,2f10.5,5x,2f10.5)') l,
- & v1c(1,l,i,j,k),v1s(1,l,i,j,k),
- & v1c(2,l,i,j,k),v1s(2,l,i,j,k)
+ do l=1,ntermd_1(i,j,k,iblock)
+ write (iout,'(i5,2f10.5,5x,2f10.5,5x,2f10.5)') l,
+ & v1c(1,l,i,j,k,iblock),v1s(1,l,i,j,k,iblock),
+ & v1c(2,l,i,j,k,iblock),v1s(2,l,i,j,k,iblock),
+ & v1s(1,l,-i,-j,-k,iblock),v1s(2,l,-i,-j,-k,iblock)
enddo
write (iout,*)
write (iout,*) 'Pairs of angles:'
- write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k))
- do l=1,ntermd_2(i,j,k)
- write (iout,'(i5,20f10.5)')
- & l,(v2c(l,m,i,j,k),m=1,ntermd_2(i,j,k))
+ write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k,iblock))
+ do l=1,ntermd_2(i,j,k,iblock)
+ write (iout,'(i5,20f10.5)')
+ & l,(v2c(l,m,i,j,k,iblock),m=1,ntermd_2(i,j,k,iblock))
enddo
write (iout,*)
- write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k))
- do l=1,ntermd_2(i,j,k)
- write (iout,'(i5,20f10.5)')
- & l,(v2s(l,m,i,j,k),m=1,ntermd_2(i,j,k))
+ write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k,iblock))
+ do l=1,ntermd_2(i,j,k,iblock)
+ write (iout,'(i5,20f10.5)')
+ & l,(v2s(l,m,i,j,k,iblock),m=1,ntermd_2(i,j,k,iblock)),
+ & (v2s(l,m,-i,-j,-k,iblock),m=1,ntermd_2(i,j,k,iblock))
enddo
write (iout,*)
enddo
enddo
enddo
+ enddo
endif
#endif
+C Read of Side-chain backbone correlation parameters
+C Modified 11 May 2012 by Adasko
+CCC
C
-C 5/21/07 (AL) Read coefficients of the backbone-local sidechain-local
-C correlation energies.
-C
- read (isccor,*,end=119,err=119) nterm_sccor
- do i=1,20
- do j=1,20
- read (isccor,'(a)')
- do k=1,nterm_sccor
- read (isccor,*,end=119,err=119) kk,v1sccor(k,i,j),
- & v2sccor(k,i,j)
+ read (isccor,*,end=119,err=119) nsccortyp
+#ifdef SCCORPDB
+ read (isccor,*,end=119,err=119) (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 l=1,maxinter
+ do i=1,nsccortyp
+ do j=1,nsccortyp
+ read (isccor,*,end=119,err=119)
+ &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,*,end=119,err=119) 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)
+ read (isccor,*,end=119,err=119) kk,vlor1sccor(k,i,j),
+ & vlor2sccor(k,i,j),vlor3sccor(k,i,j)
+ v0ijsccor=v0ijsccor+vlor1sccor(k,i,j)/
+ &(1+vlor3sccor(k,i,j)**2)
enddo
+ v0sccor(l,i,j)=v0ijsccor
+ v0sccor(l,-i,j)=v0ijsccor1
+ v0sccor(l,i,-j)=v0ijsccor2
+ v0sccor(l,-i,-j)=v0ijsccor3
enddo
enddo
+ enddo
close (isccor)
+#else
+ read (isccor,*,end=119,err=119) (isccortyp(i),i=1,ntyp)
+c write (iout,*) 'ntortyp',ntortyp
+ maxinter=3
+cc maxinter is maximum interaction sites
+ do l=1,maxinter
+ do i=1,nsccortyp
+ do j=1,nsccortyp
+ read (isccor,*,end=119,err=119)
+ & nterm_sccor(i,j),nlor_sccor(i,j)
+ v0ijsccor=0.0d0
+ si=-1.0d0
+
+ do k=1,nterm_sccor(i,j)
+ read (isccor,*,end=119,err=119) kk,v1sccor(k,l,i,j)
+ & ,v2sccor(k,l,i,j)
+ v0ijsccor=v0ijsccor+si*v1sccor(k,l,i,j)
+ si=-si
+ enddo
+ do k=1,nlor_sccor(i,j)
+ read (isccor,*,end=119,err=119) kk,vlor1sccor(k,i,j),
+ & vlor2sccor(k,i,j),vlor3sccor(k,i,j)
+ v0ijsccor=v0ijsccor+vlor1sccor(k,i,j)/
+ &(1+vlor3sccor(k,i,j)**2)
+ enddo
+ v0sccor(i,j,iblock)=v0ijsccor
+ enddo
+ enddo
+ enddo
+ close (isccor)
+
+#endif
if (lprint) then
- write (iout,'(/a/)') 'Torsional constants of SCCORR:'
- do i=1,20
- do j=1,20
+ write (iout,'(/a/)') 'Torsional constants:'
+ do i=1,nsccortyp
+ do j=1,nsccortyp
write (iout,*) 'ityp',i,' jtyp',j
- do k=1,nterm_sccor
- write (iout,'(2(1pe15.5))') v1sccor(k,i,j),v2sccor(k,i,j)
+ write (iout,*) 'Fourier constants'
+ do k=1,nterm_sccor(i,j)
+ write (iout,'(2(1pe15.5))') v1sccor(k,l,i,j),v2sccor(k,l,i,j)
+ enddo
+ write (iout,*) 'Lorenz constants'
+ do k=1,nlor_sccor(i,j)
+ write (iout,'(3(1pe15.5))')
+ & vlor1sccor(k,i,j),vlor2sccor(k,i,j),vlor3sccor(k,i,j)
enddo
enddo
enddo
endif
+
C
C 9/18/99 (AL) Read coefficients of the Fourier expansion of the local
C interaction energy of the Gly, Ala, and Pro prototypes.
write (iout,*) "Coefficients of the cumulants"
endif
read (ifourier,*) nloctyp
- do i=1,nloctyp
+
+ do i=0,nloctyp-1
read (ifourier,*,end=115,err=115)
read (ifourier,*,end=115,err=115) (b(ii),ii=1,13)
+#ifdef NEWCORR
+ read (ifourier,*,end=115,err=115) (bnew1(ii,1,i),ii=1,3)
+ read (ifourier,*,end=115,err=115) (bnew2(ii,1,i),ii=1,3)
+ read (ifourier,*,end=115,err=115) (bnew1(ii,2,i),ii=1,1)
+ read (ifourier,*,end=115,err=115) (bnew2(ii,2,i),ii=1,1)
+ read (ifourier,*,end=115,err=115) (eenew(ii,i),ii=1,1)
+#endif
if (lprint) then
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)
+c B1(1,i) = b(3)
+c B1(2,i) = b(5)
+c B1(1,-i) = b(3)
+c B1(2,-i) = -b(5)
c b1(1,i)=0.0d0
c b1(2,i)=0.0d0
- B1tilde(1,i) = b(3)
- B1tilde(2,i) =-b(5)
+c B1tilde(1,i) = b(3)
+c B1tilde(2,i) =-b(5)
+c B1tilde(1,-i) =-b(3)
+c B1tilde(2,-i) =b(5)
c b1tilde(1,i)=0.0d0
c b1tilde(2,i)=0.0d0
- B2(1,i) = b(2)
- B2(2,i) = b(4)
+c B2(1,i) = b(2)
+c B2(2,i) = b(4)
+c B2(1,-i) =b(2)
+c B2(2,-i) =-b(4)
+
c b2(1,i)=0.0d0
c b2(2,i)=0.0d0
CC(1,1,i)= b(7)
CC(2,2,i)=-b(7)
CC(2,1,i)= b(9)
CC(1,2,i)= b(9)
+ CC(1,1,-i)= b(7)
+ CC(2,2,-i)=-b(7)
+ CC(2,1,-i)=-b(9)
+ CC(1,2,-i)=-b(9)
c CC(1,1,i)=0.0d0
c CC(2,2,i)=0.0d0
c CC(2,1,i)=0.0d0
Ctilde(1,2,i)=b(9)
Ctilde(2,1,i)=-b(9)
Ctilde(2,2,i)=b(7)
+ Ctilde(1,1,-i)=b(7)
+ Ctilde(1,2,-i)=-b(9)
+ Ctilde(2,1,-i)=b(9)
+ Ctilde(2,2,-i)=b(7)
+
c Ctilde(1,1,i)=0.0d0
c Ctilde(1,2,i)=0.0d0
c Ctilde(2,1,i)=0.0d0
DD(2,2,i)=-b(6)
DD(2,1,i)= b(8)
DD(1,2,i)= b(8)
+ DD(1,1,-i)= b(6)
+ DD(2,2,-i)=-b(6)
+ DD(2,1,-i)=-b(8)
+ DD(1,2,-i)=-b(8)
c DD(1,1,i)=0.0d0
c DD(2,2,i)=0.0d0
c DD(2,1,i)=0.0d0
Dtilde(1,2,i)=b(8)
Dtilde(2,1,i)=-b(8)
Dtilde(2,2,i)=b(6)
+ Dtilde(1,1,-i)=b(6)
+ Dtilde(1,2,-i)=-b(8)
+ Dtilde(2,1,-i)=b(8)
+ Dtilde(2,2,-i)=b(6)
+
c Dtilde(1,1,i)=0.0d0
c Dtilde(1,2,i)=0.0d0
c Dtilde(2,1,i)=0.0d0
c Dtilde(2,2,i)=0.0d0
- EE(1,1,i)= b(10)+b(11)
- EE(2,2,i)=-b(10)+b(11)
- EE(2,1,i)= b(12)-b(13)
- EE(1,2,i)= b(12)+b(13)
+ EEold(1,1,i)= b(10)+b(11)
+ EEold(2,2,i)=-b(10)+b(11)
+ EEold(2,1,i)= b(12)-b(13)
+ EEold(1,2,i)= b(12)+b(13)
+ EEold(1,1,-i)= b(10)+b(11)
+ EEold(2,2,-i)=-b(10)+b(11)
+ EEold(2,1,-i)=-b(12)+b(13)
+ EEold(1,2,-i)=-b(12)-b(13)
+ write(iout,*) "TU DOCHODZE"
c ee(1,1,i)=1.0d0
c ee(2,2,i)=1.0d0
c ee(2,1,i)=0.0d0
c ee(1,2,i)=0.0d0
c ee(2,1,i)=ee(1,2,i)
enddo
+c lprint=.true.
if (lprint) then
do i=1,nloctyp
write (iout,*) 'Type',i
enddo
write(iout,*) 'EE'
do j=1,2
- write (iout,'(2f10.5)') EE(j,1,i),EE(j,2,i)
+ write (iout,'(2f10.5)') EEold(j,1,i),EEold(j,2,i)
enddo
enddo
endif
+c lprint=.false.
+
C
C Read electrostatic-interaction parameters
C
bpp (i,j)=-2.0D0*epp(i,j)*rri
ael6(i,j)=elpp6(i,j)*4.2D0**6
ael3(i,j)=elpp3(i,j)*4.2D0**3
+c lprint=.true.
if (lprint) write(iout,'(2i3,4(1pe15.4))')i,j,app(i,j),bpp(i,j),
& ael6(i,j),ael3(i,j)
+c lprint=.false.
enddo
enddo
C
endif
goto 50
C---------------------- GB or BP potential -----------------------------
- 30 read (isidep,*,end=116,err=116)((eps(i,j),j=i,ntyp),i=1,ntyp),
- & (sigma0(i),i=1,ntyp),(sigii(i),i=1,ntyp),(chip(i),i=1,ntyp),
- & (alp(i),i=1,ntyp)
+ 30 do i=1,ntyp
+ read (isidep,*,end=116,err=116)(eps(i,j),j=i,ntyp)
+ enddo
+ read (isidep,*,end=116,err=116)(sigma0(i),i=1,ntyp)
+ read (isidep,*,end=116,err=116)(sigii(i),i=1,ntyp)
+ read (isidep,*,end=116,err=116)(chip(i),i=1,ntyp)
+ read (isidep,*,end=116,err=116)(alp(i),i=1,ntyp)
C For the GB potential convert sigma'**2 into chi'
if (ipot.eq.4) then
do i=1,ntyp
C
C Define the SC-p interaction constants (hard-coded; old style)
C
- do i=1,20
+ do i=1,ntyp
C "Soft" SC-p repulsion (causes helices to be too flat, but facilitates
C helix formation)
c aad(i,1)=0.3D0*4.0D0**12
bad(i,1)=-2*eps_scp(i,1)*rscp(i,1)**6
bad(i,2)=-2*eps_scp(i,2)*rscp(i,2)**6
enddo
-
+c lprint=.true.
if (lprint) then
write (iout,*) "Parameters of SC-p interactions:"
- do i=1,20
+ do i=1,ntyp
write (iout,'(4f8.3,4e12.4)') eps_scp(i,1),rscp(i,1),
& eps_scp(i,2),rscp(i,2),aad(i,1),bad(i,1),aad(i,2),bad(i,2)
enddo
endif
+c lprint=.false.
#endif
C
C Define the constants of the disulfide bridge
projects / unres.git / blobdiff