enddo
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 Matter 19 (2007) 285203 and Sieradzan et al., unpublished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)
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 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
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
enddo
call flush(iout)
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),
+ & (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
+ 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
C added by Urszula Kozlowska 07/11/2007
C
do i=1,ntyp
-CC TU JEST ZLE musibyc ntyp
read (irotam,*,end=112,err=112)
if (i.eq.10) then
read (irotam,*,end=112,err=112)
enddo
endif
enddo
+C
+C Read the parameters of the probability distribution/energy expression
+C of the side chains.
+C
+ 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)
#endif
close(irotam)
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
close (isccor)
#else
- read (isccor,*,end=113,err=113) (isccortyp(i),i=1,ntyp)
+ 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)
integer nlob
C Parameters of the virtual-bond-angle probability distribution
common /thetas/ a0thet(-ntyp:ntyp),athet(2,-ntyp:ntyp,-1:1,-1:1),
- & bthet(2,-ntyp:ntyp,-1:1,-1:1), polthet(0:3,-ntyp:ntyp),
- & gthet(3,-ntyp:ntyp),theta0(-ntyp:ntyp),sig0(-ntyp:ntyp),
+ & bthet(2,-ntyp:ntyp,-1:1,-1:1),polthet(0:3,-ntyp:ntyp),
+ & gthet(3,-ntyp:ntyp),theta0(-ntyp:ntyp),sig0(-ntyp:ntyp),
& sigc0(-ntyp:ntyp)
C Parameters of the side-chain probability distribution
common /sclocal/ dsc(ntyp1),dsc_inv(ntyp1),bsc(maxlob,ntyp),
& censc(3,maxlob,-ntyp:ntyp),gaussc(3,3,maxlob,-ntyp:ntyp),
- & dsc0(ntyp1),
+ & dsc0(ntyp1),
& nlob(ntyp1)
C Parameters of ab initio-derived potential of virtual-bond-angle bending
integer nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle,ndouble,
- & ithetyp(ntyp1),nntheterm
- double precision aa0thet(maxthetyp1,maxthetyp1,maxthetyp1),
- & aathet(maxtheterm,maxthetyp1,maxthetyp1,maxthetyp1),
- & bbthet(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,maxthetyp1),
- & ccthet(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,maxthetyp1),
- & ddthet(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,maxthetyp1),
- & eethet(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,maxthetyp1),
- & ffthet(maxdouble,maxdouble,maxtheterm3,maxthetyp1,maxthetyp1,
- & maxthetyp1),
- & ggthet(maxdouble,maxdouble,maxtheterm3,maxthetyp1,maxthetyp1,
- & maxthetyp1)
+ & ithetyp(-ntyp1:ntyp1),nntheterm
+ double precision aa0thet(-maxthetyp1:maxthetyp1,
+ &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2),
+ & aathet(maxtheterm,-maxthetyp1:maxthetyp1,
+ &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2),
+ & bbthet(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1,
+ &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2),
+ & ccthet(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1,
+ &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2),
+ & ddthet(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1,
+ &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2),
+ & eethet(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1,
+ &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2),
+ & ffthet(maxdouble,maxdouble,maxtheterm3,-maxthetyp1:maxthetyp1,
+ &-maxthetyp1:maxthetyp1, -maxthetyp1:maxthetyp1,2),
+ & ggthet(maxdouble,maxdouble,maxtheterm3,-maxthetyp1:maxthetyp1,
+ &-maxthetyp1:maxthetyp1, -maxthetyp1:maxthetyp1,2)
common /theta_abinitio/aa0thet,aathet,bbthet,ccthet,ddthet,eethet,
& ffthet,
& ggthet,ithetyp,nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle,
C Virtual-bond lenghts
double precision vbl,vblinv,vblinv2,vbl_cis,vbl0,vbld_inv
integer loc_start,loc_end,ithet_start,ithet_end,iphi_start,
- & iphi_end,iphid_start,iphid_end,itau_start,itau_end,ibond_start,
- & ibond_end,
+ & iphi_end,iphid_start,iphid_end,ibond_start,ibond_end,
& ibondp_start,ibondp_end,ivec_start,ivec_end,iset_start,iset_end,
& iturn3_start,iturn3_end,iturn4_start,iturn4_end,iint_start,
- & iint_end,iphi1_start,iphi1_end,
+ & iint_end,iphi1_start,iphi1_end,itau_start,itau_end,
& ibond_displ(0:max_fg_procs-1),ibond_count(0:max_fg_procs-1),
& ithet_displ(0:max_fg_procs-1),ithet_count(0:max_fg_procs-1),
& iphi_displ(0:max_fg_procs-1),iphi_count(0:max_fg_procs-1),
& iint_count(0:max_fg_procs-1),iint_displ(0:max_fg_procs-1)
common /peptbond/ vbl,vblinv,vblinv2,vbl_cis,vbl0
common /indices/ loc_start,loc_end,ithet_start,ithet_end,
- & iphi_start,iphi_end,iphid_start,iphid_end,itau_start,itau_end,
- & ibond_start,ibond_end,
+ & iphi_start,iphi_end,iphid_start,iphid_end,ibond_start,ibond_end,
& ibondp_start,ibondp_end,ivec_start,ivec_end,iset_start,iset_end,
& iturn3_start,iturn3_end,iturn4_start,iturn4_end,iint_start,
& iint_end,iphi1_start,iphi1_end,iint_count,iint_displ,ivec_displ,
- & ivec_count,iset_displ,
+ & ivec_count,iset_displ,itau_start,itau_end,
& iset_count,ibond_displ,ibond_count,ithet_displ,ithet_count,
& iphi_displ,iphi_count,iphi1_displ,iphi1_count
C Inverses of the actual virtual bond lengths
& 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
+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)
+ &(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
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
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)
C Modified 11 May 2012 by Adasko
CCC
C
- read (isccor,*,end=113,err=113) nsccortyp
+ read (isccor,*,end=119,err=119) nsccortyp
#ifdef SCCORPDB
- read (isccor,*,end=113,err=113) (isccortyp(i),i=1,ntyp)
+ read (isccor,*,end=119,err=119) (isccortyp(i),i=1,ntyp)
do i=-ntyp,-1
isccortyp(i)=-isccortyp(-i)
enddo
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)
+ read (isccor,*,end=119,err=119) 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)
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)
if (j.eq.iscprol) then
if (i.eq.isccortyp(10)) then
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
close (isccor)
#else
- read (isccor,*,end=113,err=113) (isccortyp(i),i=1,ntyp)
+ 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
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
projects / unres.git / commitdiff