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)
gthet(j,i)=gthet(j,-i)
enddo
enddo
+
close (ithep)
if (lprint) then
if (.not.LaTeX) then
read (ithep,*,err=111,end=111) nthetyp,ntheterm,ntheterm2,
& ntheterm3,nsingle,ndouble
nntheterm=max0(ntheterm,ntheterm2,ntheterm3)
+ write(iout,*) "I am here",ntyp1
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
+C write(iout,*) "I am herew"
+ 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
+c VAR: aa0thet is variable describing the average value of Foureir
+c VAR: expansion series
+ read (ithep,*,end=111,err=111) aa0thet(i,j,k,iblock)
+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)
- & ((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)
+ &(aathet(l,i,j,k,iblock),l=1,ntheterm)
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),
+ & ((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,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
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
do i=1,nthetyp+1
do j=1,nthetyp+1
do k=1,nthetyp+1
- write (iout,'(//4a)')
- & 'Type ',onelett(i),onelett(j),onelett(k)
+ 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]))')
+ 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
endif
write (2,*) "Start reading THETA_PDB"
do i=1,ntyp
- read (ithep,*,err=111,end=111) a0thet(i),(athet(j,i,1,1),j=1,2),
+ 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,*,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)
+ 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
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
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
endif
enddo
close (irotam_pdb)
+ write (2,*) "Ending reading ROTAM_PDB"
#endif
close(irotam)
do i=-ntyp,-1
itortyp(i)=-itortyp(-i)
enddo
-c write (iout,*) 'ntortyp',ntortyp
+ 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),
+ 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,iblock)
- read (itorp,*,end=113,err=113) kk,v1(k,i,j,iblock),
- & v2(k,i,j,iblock)
+ 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)
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,iblock)
+ 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,iblock)=v0ij
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,iblock)
- write (iout,'(2(1pe15.5))') v1(k,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,iblock)
- write (iout,'(3(1pe15.5))')
+ write (iout,'(3(1pe15.5))')
& vlor1(k,i,j),vlor2(k,i,j),vlor3(k,i,j)
enddo
enddo
C
C 6/23/01 Read parameters for double torsionals
C
+C do i=1,ntortyp
+C do j=1,ntortyp
+C do k=1,ntortyp
do iblock=1,2
do i=0,ntortyp-1
do j=-ntortyp+1,ntortyp-1
#endif
stop "Error in double torsional parameter file"
endif
- read (itordp,*,end=114,err=114) ntermd_1(i,j,k,iblock),
+ 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,
+ 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,
+ 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,
+ 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)
enddo!i
enddo!iblock
if (lprint) then
- write (iout,*)
+ write (iout,*)
write (iout,*) 'Constants for double torsionals'
do iblock=1,2
- do i=1,ntortyp
- do j=-ntortyp,ntortyp
- do k=-ntortyp,ntortyp
+ 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,iblock),
& ' ndouble',ntermd_2(i,j,k,iblock)
write (iout,*) 'Pairs of angles:'
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)')
+ 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,iblock))
do l=1,ntermd_2(i,j,k,iblock)
- write (iout,'(i5,20f10.5)')
+ 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
C Modified 11 May 2012 by Adasko
CCC
C
- read (isccor,*,end=113,err=113) nsccortyp
+ read (isccor,*,end=1113,err=1113) nsccortyp
#ifdef SCCORPDB
- read (isccor,*,end=113,err=113) (isccortyp(i),i=1,ntyp)
+ write (iout,*) "Tu wchodze"
+ read (isccor,*,end=1113,err=1113) (isccortyp(i),i=1,ntyp)
do i=-ntyp,-1
isccortyp(i)=-isccortyp(-i)
enddo
iscprol=isccortyp(20)
-c write (iout,*) 'ntortyp',ntortyp
+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=113,err=113) nterm_sccor(i,j),nlor_sccor(i,j)
+ do j=1,nsccortyp
+ read (isccor,*,end=1113,err=1113) nterm_sccor(i,j),
+ & nlor_sccor(i,j)
v0ijsccor=0.0d0
v0ijsccor1=0.0d0
v0ijsccor2=0.0d0
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=113,err=113) kk,v1sccor(k,l,i,j)
+ do k=1,nterm_sccor(i,j)
+ read (isccor,*,end=1113,err=1113) kk,v1sccor(k,l,i,j)
& ,v2sccor(k,l,i,j)
+c write(iout,*) "k=",kk
if (j.eq.iscprol) then
if (i.eq.isccortyp(10)) then
v1sccor(k,l,i,-j)=v1sccor(k,l,i,j)
endif
endif
endif
+C read (isccor,*,end=1113,err=1113) kk,v1sccor(k,l,i,j)
+C & ,v2sccor(k,l,i,j)
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=113,err=113) kk,vlor1sccor(k,i,j),
+ do k=1,nlor_sccor(i,j)
+ read (isccor,*,end=1113,err=1113) 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
close (isccor)
#else
- read (isccor,*,end=113,err=113) (isccortyp(i),i=1,ntyp)
+ write(iout,*) "a tu nie wchodze"
+ 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=113,err=113)
+ 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=113,err=113) kk,v1sccor(k,l,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=113,err=113) kk,vlor1sccor(k,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)=v0ijsccor
+ v0sccor(i,j,iblock)=v0ijsccor
enddo
enddo
enddo
write (iout,*) "Coefficients of the cumulants"
endif
read (ifourier,*) nloctyp
- do i=0,nloctyp-1
+ do i=1,nloctyp
read (ifourier,*,end=115,err=115)
read (ifourier,*,end=115,err=115) (b(ii),ii=1,13)
if (lprint) then
endif
B1(1,i) = b(3)
B1(2,i) = b(5)
- B1(1,-i) = b(3)
- B1(2,-i) = -b(5)
c b1(1,i)=0.0d0
c b1(2,i)=0.0d0
B1tilde(1,i) = b(3)
c b1tilde(2,i)=0.0d0
B2(1,i) = b(2)
B2(2,i) = b(4)
- B2(1,-i) =b(2)
- 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
EE(2,2,i)=-b(10)+b(11)
EE(2,1,i)= b(12)-b(13)
EE(1,2,i)= b(12)+b(13)
- 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)
-
c ee(1,1,i)=1.0d0
c ee(2,2,i)=1.0d0
c ee(2,1,i)=0.0d0
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 30 read (isidep,*,end=116,err=116)((eps(i,j),j=i,ntyp),i=1,ntyp),
+c & (sigma0(i),i=1,ntyp),(sigii(i),i=1,ntyp),(chip(i),i=1,ntyp),
+c & (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
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
goto 999
113 write (iout,*) "Error reading torsional energy parameters."
goto 999
+ 1113 write (iout,*)
+ & "Error reading side-chain torsional energy parameters."
+ goto 999
114 write (iout,*) "Error reading double torsional energy parameters."
goto 999
115 write (iout,*)
projects / unres.git / blobdiff